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 2024.03.31 23:42:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
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 C 08Apr2002
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.335 0.495 0.492-
2 0.948 0.232 0.446-
3 0.378 0.132 0.706-
4 0.992 0.533 0.078-
5 0.073 0.953 0.478-
6 0.209 0.808 0.824- 26 1.29
7 0.782 0.463 0.639-
8 0.050 0.783 0.367-
9 0.550 0.323 0.190-
10 0.842 0.447 0.529-
11 0.711 0.354 0.873-
12 0.674 0.200 0.002-
13 0.413 0.548 0.829-
14 0.281 0.761 0.963-
15 0.468 0.333 0.258-
16 0.450 0.921 0.070-
17 0.275 0.253 0.145-
18 0.109 0.248 0.676-
19 0.354 0.298 0.719- 23 0.72
20 0.654 0.385 0.945-
21 0.759 0.632 0.978-
22 0.025 0.688 0.495-
23 0.383 0.278 0.708- 19 0.72
24 0.237 0.509 0.904-
25 0.722 0.763 0.648-
26 0.202 0.724 0.838- 6 1.29
27 0.513 0.487 0.779-
28 0.689 0.965 0.482-
29 0.814 0.600 0.435-
30 0.020 0.332 0.614-
31 0.024 0.646 0.801-
32 0.319 0.907 0.597-
33 0.105 0.135 0.251-
34 0.104 0.843 0.031-
35 0.373 0.738 0.710-
36 0.599 0.450 0.863-
37 0.583 0.489 0.780-
38 0.031 0.457 0.108-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.335402200 0.494883010 0.491556770
0.947593080 0.231798940 0.445754180
0.378041620 0.131677760 0.706456900
0.992095980 0.532892410 0.078165010
0.072697680 0.952696350 0.478163480
0.208521270 0.807862790 0.823689360
0.782294610 0.462744890 0.638503850
0.049901380 0.783140430 0.367003440
0.550047390 0.323222040 0.190245250
0.841919770 0.447234980 0.529160040
0.711099770 0.354103350 0.872640700
0.674465000 0.199993480 0.002306500
0.412680360 0.548438020 0.828931860
0.280582910 0.761404760 0.962927280
0.468247800 0.332673270 0.257733400
0.449795350 0.920560470 0.069611140
0.274715390 0.252506690 0.144722080
0.109421210 0.247604020 0.675665780
0.354081060 0.297609980 0.718707310
0.653805710 0.384603060 0.945446870
0.759317290 0.632004380 0.978416630
0.025398010 0.688032770 0.494756350
0.383008020 0.278471550 0.708276420
0.237270760 0.509091420 0.904060900
0.721704910 0.763245910 0.647865210
0.201827530 0.723827300 0.838436920
0.513473210 0.487004720 0.779479980
0.688713030 0.964993900 0.481854090
0.813561320 0.599539320 0.434887050
0.019707930 0.332283100 0.613572580
0.024348890 0.645876000 0.801438990
0.319497540 0.907215420 0.597094800
0.105133700 0.134861000 0.250980460
0.103738960 0.843274940 0.031430430
0.373103260 0.737877330 0.710013570
0.599263050 0.449581080 0.862722690
0.583424500 0.488722720 0.780190790
0.030740530 0.457357060 0.108129880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 4868
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 2 8 4 24
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.111E-25a.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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 130.26 879.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.427268 0.807420 2.483855 0.182558
Thomas-Fermi vector in A = 1.393812
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
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 22
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.33540220 0.49488301 0.49155677
0.94759308 0.23179894 0.44575418
0.37804162 0.13167776 0.70645690
0.99209598 0.53289241 0.07816501
0.07269768 0.95269635 0.47816348
0.20852127 0.80786279 0.82368936
0.78229461 0.46274489 0.63850385
0.04990138 0.78314043 0.36700344
0.55004739 0.32322204 0.19024525
0.84191977 0.44723498 0.52916004
0.71109977 0.35410335 0.87264070
0.67446500 0.19999348 0.00230650
0.41268036 0.54843802 0.82893186
0.28058291 0.76140476 0.96292728
0.46824780 0.33267327 0.25773340
0.44979535 0.92056047 0.06961114
0.27471539 0.25250669 0.14472208
0.10942121 0.24760402 0.67566578
0.35408106 0.29760998 0.71870731
0.65380571 0.38460306 0.94544687
0.75931729 0.63200438 0.97841663
0.02539801 0.68803277 0.49475635
0.38300802 0.27847155 0.70827642
0.23727076 0.50909142 0.90406090
0.72170491 0.76324591 0.64786521
0.20182753 0.72382730 0.83843692
0.51347321 0.48700472 0.77947998
0.68871303 0.96499390 0.48185409
0.81356132 0.59953932 0.43488705
0.01970793 0.33228310 0.61357258
0.02434889 0.64587600 0.80143899
0.31949754 0.90721542 0.59709480
0.10513370 0.13486100 0.25098046
0.10373896 0.84327494 0.03143043
0.37310326 0.73787733 0.71001357
0.59926305 0.44958108 0.86272269
0.58342450 0.48872272 0.78019079
0.03074053 0.45735706 0.10812988
position of ions in cartesian coordinates (Angst):
7.37884840 7.42324515 7.37335155
20.84704776 3.47698410 6.68631270
8.31691564 1.97516640 10.59685350
21.82611156 7.99338615 1.17247515
1.59934896 14.29044525 7.17245220
4.58746794 12.11794185 12.35534040
17.21048142 6.94117335 9.57755775
1.09783036 11.74710645 5.50505160
12.10104258 4.84833060 2.85367875
18.52223494 6.70852470 7.93740060
15.64419494 5.31155025 13.08961050
14.83823000 2.99990220 0.03459750
9.07896792 8.22657030 12.43397790
6.17282402 11.42107140 14.44390920
10.30145160 4.99009905 3.86600100
9.89549770 13.80840705 1.04416710
6.04373858 3.78760035 2.17083120
2.40726662 3.71406030 10.13498670
7.78978332 4.46414970 10.78060965
14.38372562 5.76904590 14.18170305
16.70498038 9.48006570 14.67624945
0.55875622 10.32049155 7.42134525
8.42617644 4.17707325 10.62414630
5.21995672 7.63637130 13.56091350
15.87750802 11.44868865 9.71797815
4.44020566 10.85740950 12.57655380
11.29641062 7.30507080 11.69219970
15.15168666 14.47490850 7.22781135
17.89834904 8.99308980 6.52330575
0.43357446 4.98424650 9.20358870
0.53567558 9.68814000 12.02158485
7.02894588 13.60823130 8.95642200
2.31294140 2.02291500 3.76470690
2.28225712 12.64912410 0.47145645
8.20827172 11.06815995 10.65020355
13.18378710 6.74371620 12.94084035
12.83533900 7.33084080 11.70286185
0.67629166 6.86035590 1.62194820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 IYMIN= -24 IZMIN= -24
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 144 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 292524. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3484. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1502
Maximum index for augmentation-charges 1512 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.4775372E+03 (-0.1763360E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2399.07015060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.18943318
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = -0.02705832
eigenvalues EBANDS = -362.35974517
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.53718756 eV
energy without entropy = 477.56424588 energy(sigma->0) = 477.54620700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3665133E+03 (-0.3576984E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2399.07015060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.18943318
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.00059893
eigenvalues EBANDS = -728.90067207
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.02391791 eV
energy without entropy = 111.02331898 energy(sigma->0) = 111.02371827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1521516E+03 (-0.1248591E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2399.07015060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.18943318
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.09589017
eigenvalues EBANDS = -881.14757758
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.12769636 eV
energy without entropy = -41.22358653 energy(sigma->0) = -41.15965975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3356697E+02 (-0.2810643E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2399.07015060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.18943318
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = -0.14390812
eigenvalues EBANDS = -914.47474634
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.69466341 eV
energy without entropy = -74.55075530 energy(sigma->0) = -74.64669404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2715913E+01 (-0.2544758E+01)
number of electron 87.9999980 magnetization
augmentation part 2.8344143 magnetization
Broyden mixing:
rms(total) = 0.30535E+01 rms(broyden)= 0.30517E+01
rms(prec ) = 0.37298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2399.07015060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.18943318
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = -0.25042539
eigenvalues EBANDS = -917.08414252
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.41057686 eV
energy without entropy = -77.16015147 energy(sigma->0) = -77.32710173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1208701E+03 (-0.5502622E+02)
number of electron 87.9999985 magnetization
augmentation part -0.0621292 magnetization
Broyden mixing:
rms(total) = 0.76758E+01 rms(broyden)= 0.76713E+01
rms(prec ) = 0.92288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2760
0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2514.54153109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.37930018
PAW double counting = 2677.39941465 -2655.12098221
entropy T*S EENTRO = -0.11891733
eigenvalues EBANDS = -928.85913987
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.28071491 eV
energy without entropy = -198.16179758 energy(sigma->0) = -198.24107580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1434062E+03 (-0.1081015E+02)
number of electron 87.9999966 magnetization
augmentation part 2.0216830 magnetization
Broyden mixing:
rms(total) = 0.33849E+01 rms(broyden)= 0.33786E+01
rms(prec ) = 0.41579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1692
0.2654 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2445.07111403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.22169659
PAW double counting = 2587.02218820 -2564.12502554
entropy T*S EENTRO = 0.03497077
eigenvalues EBANDS = -852.53841016
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.87455340 eV
energy without entropy = -54.90952417 energy(sigma->0) = -54.88621032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5096195E+01 (-0.3084363E+01)
number of electron 87.9999970 magnetization
augmentation part 1.6804568 magnetization
Broyden mixing:
rms(total) = 0.25356E+01 rms(broyden)= 0.25343E+01
rms(prec ) = 0.31077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1591
0.2702 0.1036 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2450.87554375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.33047470
PAW double counting = 2599.62956539 -2576.75468298
entropy T*S EENTRO = -0.23036984
eigenvalues EBANDS = -841.45894319
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.77835890 eV
energy without entropy = -49.54798906 energy(sigma->0) = -49.70156895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1484251E+01 (-0.2052806E+01)
number of electron 87.9999988 magnetization
augmentation part 2.4169007 magnetization
Broyden mixing:
rms(total) = 0.23044E+01 rms(broyden)= 0.23009E+01
rms(prec ) = 0.29460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1855
0.3066 0.1829 0.1829 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2447.63978207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.10938763
PAW double counting = 2593.65846677 -2570.73623013
entropy T*S EENTRO = -0.24646911
eigenvalues EBANDS = -845.98912374
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.26260989 eV
energy without entropy = -51.01614078 energy(sigma->0) = -51.18045352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2331901E+00 (-0.2694530E+01)
number of electron 87.9999971 magnetization
augmentation part 1.9163473 magnetization
Broyden mixing:
rms(total) = 0.24991E+01 rms(broyden)= 0.24971E+01
rms(prec ) = 0.31104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1863
0.2715 0.2413 0.2413 0.0886 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2459.09824833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.16250104
PAW double counting = 2618.83022707 -2595.95062378
entropy T*S EENTRO = -0.30020449
eigenvalues EBANDS = -834.25421204
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.02941977 eV
energy without entropy = -50.72921528 energy(sigma->0) = -50.92935161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2132569E+00 (-0.1221897E+01)
number of electron 88.0000034 magnetization
augmentation part 0.9011859 magnetization
Broyden mixing:
rms(total) = 0.31987E+01 rms(broyden)= 0.31959E+01
rms(prec ) = 0.39613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.3037 0.3037 0.2154 0.0936 0.0936 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2461.15598995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.02152592
PAW double counting = 2623.56569991 -2600.62122544
entropy T*S EENTRO = -0.10703002
eigenvalues EBANDS = -832.52679781
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.24267662 eV
energy without entropy = -51.13564660 energy(sigma->0) = -51.20699995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5778101E-01 (-0.1778927E+01)
number of electron 87.9999953 magnetization
augmentation part 2.0076033 magnetization
Broyden mixing:
rms(total) = 0.25824E+01 rms(broyden)= 0.25765E+01
rms(prec ) = 0.31642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1891
0.3918 0.3918 0.1662 0.1662 0.0747 0.0747 0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2451.46121115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.52940917
PAW double counting = 2604.41248435 -2581.33044625
entropy T*S EENTRO = -0.42125211
eigenvalues EBANDS = -841.49502038
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.18489561 eV
energy without entropy = -50.76364349 energy(sigma->0) = -51.04447824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7913675E+00 (-0.1184137E+01)
number of electron 87.9999986 magnetization
augmentation part 2.4995020 magnetization
Broyden mixing:
rms(total) = 0.18134E+01 rms(broyden)= 0.18096E+01
rms(prec ) = 0.22153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
0.4442 0.4442 0.2743 0.1367 0.1367 0.0726 0.0726 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2448.36210880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.24783299
PAW double counting = 2598.82160803 -2575.63632721
entropy T*S EENTRO = -0.36808420
eigenvalues EBANDS = -843.67758971
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.39352813 eV
energy without entropy = -50.02544394 energy(sigma->0) = -50.27083340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1264203E+01 (-0.5366473E+00)
number of electron 87.9999983 magnetization
augmentation part 2.4499394 magnetization
Broyden mixing:
rms(total) = 0.19569E+01 rms(broyden)= 0.19551E+01
rms(prec ) = 0.24965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
0.6250 0.3241 0.3241 0.1580 0.1056 0.0997 0.0738 0.0738 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2452.35703686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.21383533
PAW double counting = 2605.38757835 -2582.14711849
entropy T*S EENTRO = -0.48393065
eigenvalues EBANDS = -838.32379394
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.12932550 eV
energy without entropy = -48.64539484 energy(sigma->0) = -48.96801528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3226925E+00 (-0.8970188E+00)
number of electron 87.9999969 magnetization
augmentation part 1.3097525 magnetization
Broyden mixing:
rms(total) = 0.26622E+01 rms(broyden)= 0.26583E+01
rms(prec ) = 0.31727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2169
0.7215 0.3852 0.3852 0.2085 0.1167 0.0885 0.0844 0.0844 0.0520 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2457.76845832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.35776356
PAW double counting = 2616.69486721 -2593.44764019
entropy T*S EENTRO = -0.47924702
eigenvalues EBANDS = -833.39044399
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.45201797 eV
energy without entropy = -48.97277095 energy(sigma->0) = -49.29226896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4357610E+00 (-0.3800795E+00)
number of electron 87.9999989 magnetization
augmentation part 1.4095717 magnetization
Broyden mixing:
rms(total) = 0.22188E+01 rms(broyden)= 0.22137E+01
rms(prec ) = 0.26410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
0.8020 0.4652 0.4652 0.2571 0.1210 0.1210 0.0775 0.0775 0.0560 0.0466
0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2455.73878873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.25033258
PAW double counting = 2610.93150969 -2587.61501119
entropy T*S EENTRO = -0.40079043
eigenvalues EBANDS = -835.02464967
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.01625697 eV
energy without entropy = -48.61546654 energy(sigma->0) = -48.88266016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1975307E-03 (-0.8704207E+00)
number of electron 87.9999980 magnetization
augmentation part 1.1569560 magnetization
Broyden mixing:
rms(total) = 0.29355E+01 rms(broyden)= 0.29318E+01
rms(prec ) = 0.34551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
1.0706 0.4745 0.4745 0.2345 0.1758 0.0945 0.0945 0.0807 0.0807 0.0503
0.0503 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.56675251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.07442420
PAW double counting = 2605.31348375 -2581.95145290
entropy T*S EENTRO = -0.54025726
eigenvalues EBANDS = -836.92704055
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.01645450 eV
energy without entropy = -48.47619724 energy(sigma->0) = -48.83636875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2923534E-01 (-0.6286082E+00)
number of electron 88.0000004 magnetization
augmentation part 1.3429019 magnetization
Broyden mixing:
rms(total) = 0.26313E+01 rms(broyden)= 0.26267E+01
rms(prec ) = 0.31907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.3983 0.6719 0.3091 0.3091 0.2143 0.1078 0.1078 0.0879 0.0879 0.0586
0.0530 0.0381 0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2454.23020426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.97578514
PAW double counting = 2604.48060974 -2581.05548310
entropy T*S EENTRO = -0.57073468
eigenvalues EBANDS = -836.16833277
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.98721916 eV
energy without entropy = -48.41648448 energy(sigma->0) = -48.79697427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1245595E+00 (-0.6151325E+00)
number of electron 87.9999990 magnetization
augmentation part 0.9887815 magnetization
Broyden mixing:
rms(total) = 0.25165E+01 rms(broyden)= 0.25117E+01
rms(prec ) = 0.31321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
1.3539 0.8716 0.3070 0.3070 0.2212 0.1057 0.1057 0.1034 0.0760 0.0760
0.0664 0.0457 0.0411 0.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2455.37839831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.97103585
PAW double counting = 2604.70881727 -2581.21697996
entropy T*S EENTRO = -0.34324840
eigenvalues EBANDS = -835.43414587
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.11177865 eV
energy without entropy = -48.76853025 energy(sigma->0) = -48.99736251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9801144E+00 (-0.3986411E+00)
number of electron 88.0000001 magnetization
augmentation part 1.6730599 magnetization
Broyden mixing:
rms(total) = 0.19560E+01 rms(broyden)= 0.19550E+01
rms(prec ) = 0.23542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.6807 0.7076 0.2821 0.2821 0.2608 0.1335 0.1335 0.1013 0.1013 0.0778
0.0778 0.0576 0.0507 0.0379 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.61874918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.76634058
PAW double counting = 2601.08864783 -2577.60480721
entropy T*S EENTRO = -0.32966302
eigenvalues EBANDS = -836.01457397
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.13166422 eV
energy without entropy = -47.80200119 energy(sigma->0) = -48.02177654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3633168E-01 (-0.2055485E+00)
number of electron 87.9999989 magnetization
augmentation part 1.2389806 magnetization
Broyden mixing:
rms(total) = 0.21796E+01 rms(broyden)= 0.21792E+01
rms(prec ) = 0.26913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
1.8414 0.7639 0.3932 0.3053 0.3053 0.2246 0.1205 0.1205 0.0844 0.0844
0.0766 0.0607 0.0560 0.0477 0.0377 0.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2454.57966979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.77623480
PAW double counting = 2601.01960375 -2577.49209846
entropy T*S EENTRO = -0.65110309
eigenvalues EBANDS = -834.74944052
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.09533254 eV
energy without entropy = -47.44422945 energy(sigma->0) = -47.87829818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2451183E+00 (-0.3642984E+00)
number of electron 88.0000000 magnetization
augmentation part 0.8366425 magnetization
Broyden mixing:
rms(total) = 0.23769E+01 rms(broyden)= 0.23758E+01
rms(prec ) = 0.28962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
1.9374 0.8471 0.3667 0.3378 0.3378 0.2632 0.1222 0.1222 0.0884 0.0884
0.0725 0.0673 0.0673 0.0497 0.0497 0.0376 0.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2456.29374680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.75001497
PAW double counting = 2601.11289834 -2577.56760830
entropy T*S EENTRO = -0.66651823
eigenvalues EBANDS = -833.25663156
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.34045081 eV
energy without entropy = -47.67393258 energy(sigma->0) = -48.11827807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6103385E+00 (-0.1501295E+00)
number of electron 87.9999991 magnetization
augmentation part 1.1734558 magnetization
Broyden mixing:
rms(total) = 0.18590E+01 rms(broyden)= 0.18584E+01
rms(prec ) = 0.22537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
1.8729 1.0577 0.3748 0.3748 0.3094 0.3094 0.1213 0.1213 0.1170 0.0900
0.0900 0.0722 0.0722 0.0633 0.0376 0.0376 0.0473 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2454.33550440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.65582086
PAW double counting = 2595.46265132 -2571.88317270
entropy T*S EENTRO = -0.79678893
eigenvalues EBANDS = -834.41425927
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.73011235 eV
energy without entropy = -46.93332342 energy(sigma->0) = -47.46451604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2498959E-01 (-0.1212729E+00)
number of electron 87.9999999 magnetization
augmentation part 1.5898492 magnetization
Broyden mixing:
rms(total) = 0.14096E+01 rms(broyden)= 0.14085E+01
rms(prec ) = 0.17349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2953
1.9851 1.1019 0.4269 0.4269 0.3089 0.3089 0.2089 0.1196 0.1196 0.0884
0.0884 0.0728 0.0728 0.0583 0.0562 0.0376 0.0376 0.0463 0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.86959105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.51477326
PAW double counting = 2592.78698532 -2569.20211464
entropy T*S EENTRO = -0.72712228
eigenvalues EBANDS = -834.83917331
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.75510194 eV
energy without entropy = -47.02797966 energy(sigma->0) = -47.51272785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1841795E+00 (-0.1676062E+00)
number of electron 87.9999985 magnetization
augmentation part 1.8960313 magnetization
Broyden mixing:
rms(total) = 0.90936E+00 rms(broyden)= 0.90739E+00
rms(prec ) = 0.10999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
2.0569 1.1026 0.4443 0.4443 0.3035 0.3035 0.2706 0.1235 0.1235 0.0905
0.0905 0.0751 0.0751 0.0697 0.0554 0.0554 0.0375 0.0375 0.0464 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.12459276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.44019921
PAW double counting = 2589.57011101 -2565.95794059
entropy T*S EENTRO = -0.67191818
eigenvalues EBANDS = -835.40792188
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.57092242 eV
energy without entropy = -46.89900424 energy(sigma->0) = -47.34694970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1057826E+00 (-0.1861269E-01)
number of electron 87.9999988 magnetization
augmentation part 1.7707575 magnetization
Broyden mixing:
rms(total) = 0.62633E+00 rms(broyden)= 0.62601E+00
rms(prec ) = 0.75687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
2.1438 1.0727 0.4800 0.4800 0.2987 0.2987 0.2928 0.1245 0.1245 0.1259
0.0916 0.0916 0.0742 0.0742 0.0748 0.0592 0.0539 0.0376 0.0376 0.0460
0.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.41479418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.44199004
PAW double counting = 2588.87220612 -2565.26477153
entropy T*S EENTRO = -0.85359724
eigenvalues EBANDS = -834.82731377
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.46513979 eV
energy without entropy = -46.61154255 energy(sigma->0) = -47.18060738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2097772E-01 (-0.1358588E-01)
number of electron 87.9999985 magnetization
augmentation part 1.6608907 magnetization
Broyden mixing:
rms(total) = 0.66306E+00 rms(broyden)= 0.66276E+00
rms(prec ) = 0.79005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2837
2.1155 1.1071 0.4941 0.4941 0.2910 0.2910 0.2583 0.1723 0.1296 0.1296
0.1055 0.0897 0.0897 0.0725 0.0725 0.0621 0.0375 0.0375 0.0508 0.0508
0.0454 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.77860312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.42822091
PAW double counting = 2588.03661741 -2564.42460753
entropy T*S EENTRO = -0.90078692
eigenvalues EBANDS = -834.42809903
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.48611751 eV
energy without entropy = -46.58533059 energy(sigma->0) = -47.18585520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1772016E-01 (-0.1196212E-01)
number of electron 87.9999986 magnetization
augmentation part 1.8147076 magnetization
Broyden mixing:
rms(total) = 0.57807E+00 rms(broyden)= 0.57781E+00
rms(prec ) = 0.70216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
2.1204 1.0861 0.5785 0.5785 0.3463 0.3463 0.2965 0.2965 0.1853 0.1223
0.1223 0.0899 0.0899 0.0742 0.0742 0.0665 0.0628 0.0537 0.0537 0.0376
0.0376 0.0459 0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.24972522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.40723551
PAW double counting = 2586.61798523 -2563.00022177
entropy T*S EENTRO = -0.85041436
eigenvalues EBANDS = -834.97439751
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.46839735 eV
energy without entropy = -46.61798299 energy(sigma->0) = -47.18492590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7343652E-01 (-0.2290000E-01)
number of electron 87.9999983 magnetization
augmentation part 1.8670841 magnetization
Broyden mixing:
rms(total) = 0.82946E+00 rms(broyden)= 0.82919E+00
rms(prec ) = 0.97500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
2.0624 1.1386 0.8192 0.8192 0.3578 0.3578 0.3242 0.3242 0.1907 0.1226
0.1226 0.0903 0.0903 0.0748 0.0748 0.0654 0.0654 0.0549 0.0549 0.0375
0.0375 0.0457 0.0457 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.24197414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.38484720
PAW double counting = 2585.48002803 -2561.86259338
entropy T*S EENTRO = -0.78452773
eigenvalues EBANDS = -835.09875463
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.54183387 eV
energy without entropy = -46.75730614 energy(sigma->0) = -47.28032463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4909768E-01 (-0.2574109E-01)
number of electron 87.9999985 magnetization
augmentation part 1.9501408 magnetization
Broyden mixing:
rms(total) = 0.68178E+00 rms(broyden)= 0.68121E+00
rms(prec ) = 0.82115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
2.0381 1.2792 0.8617 0.8617 0.3614 0.3614 0.3322 0.3322 0.1993 0.1219
0.1219 0.1028 0.0908 0.0908 0.0750 0.0750 0.0757 0.0375 0.0375 0.0612
0.0580 0.0458 0.0458 0.0511 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2452.97754692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.37909288
PAW double counting = 2583.00352237 -2559.39044315
entropy T*S EENTRO = -0.77605557
eigenvalues EBANDS = -835.31244656
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.49273619 eV
energy without entropy = -46.71668062 energy(sigma->0) = -47.23405100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1585386E-01 (-0.1202720E-01)
number of electron 87.9999986 magnetization
augmentation part 1.7996398 magnetization
Broyden mixing:
rms(total) = 0.47589E+00 rms(broyden)= 0.47560E+00
rms(prec ) = 0.57610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
1.8231 1.8231 0.8066 0.8066 0.3637 0.3637 0.3534 0.3534 0.2137 0.1552
0.1237 0.1237 0.0904 0.0904 0.0948 0.0741 0.0741 0.0641 0.0641 0.0375
0.0375 0.0539 0.0539 0.0458 0.0458 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.61543444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.37038903
PAW double counting = 2582.21249120 -2558.60481172
entropy T*S EENTRO = -0.89639569
eigenvalues EBANDS = -834.52426147
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.47688232 eV
energy without entropy = -46.58048663 energy(sigma->0) = -47.17808376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4449219E-02 (-0.1734380E-01)
number of electron 87.9999985 magnetization
augmentation part 1.7885877 magnetization
Broyden mixing:
rms(total) = 0.32434E+00 rms(broyden)= 0.32406E+00
rms(prec ) = 0.39706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3134
1.8544 1.8544 0.9480 0.6690 0.3907 0.3907 0.3520 0.3520 0.1889 0.1889
0.1751 0.1236 0.1236 0.0904 0.0904 0.0752 0.0752 0.0677 0.0677 0.0576
0.0576 0.0375 0.0375 0.0506 0.0506 0.0457 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.66761446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.33977160
PAW double counting = 2580.29905607 -2556.69543302
entropy T*S EENTRO = -0.92848621
eigenvalues EBANDS = -834.40976630
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.48133154 eV
energy without entropy = -46.55284533 energy(sigma->0) = -47.17183614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9907568E-02 (-0.5754773E-02)
number of electron 87.9999984 magnetization
augmentation part 1.7935888 magnetization
Broyden mixing:
rms(total) = 0.28214E+00 rms(broyden)= 0.28198E+00
rms(prec ) = 0.35076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.0987 1.4708 1.4708 0.4902 0.4902 0.3493 0.3493 0.3322 0.2911 0.2911
0.1828 0.1234 0.1234 0.0904 0.0904 0.0898 0.0742 0.0742 0.0720 0.0618
0.0618 0.0375 0.0375 0.0536 0.0536 0.0458 0.0458 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.55911925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.31955911
PAW double counting = 2579.39274737 -2555.78674200
entropy T*S EENTRO = -0.93610949
eigenvalues EBANDS = -834.50271561
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.49123911 eV
energy without entropy = -46.55512962 energy(sigma->0) = -47.17920261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5680253E-02 (-0.5529781E-02)
number of electron 87.9999986 magnetization
augmentation part 1.6940931 magnetization
Broyden mixing:
rms(total) = 0.20157E+00 rms(broyden)= 0.20115E+00
rms(prec ) = 0.25760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
2.1018 2.1018 1.0722 0.5545 0.5545 0.3937 0.3937 0.3506 0.3506 0.2201
0.2201 0.1236 0.1236 0.1246 0.0903 0.0903 0.0748 0.0748 0.0701 0.0701
0.0636 0.0375 0.0375 0.0558 0.0558 0.0458 0.0458 0.0522 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.73780628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.31817978
PAW double counting = 2579.04113244 -2555.43219455
entropy T*S EENTRO = -1.00956614
eigenvalues EBANDS = -834.25780539
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.49691936 eV
energy without entropy = -46.48735323 energy(sigma->0) = -47.16039732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7796797E-02 (-0.5430419E-02)
number of electron 87.9999986 magnetization
augmentation part 1.6592070 magnetization
Broyden mixing:
rms(total) = 0.20456E+00 rms(broyden)= 0.20432E+00
rms(prec ) = 0.25042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3446
2.2790 2.2790 1.0070 0.6702 0.6702 0.4128 0.4128 0.3467 0.3467 0.2341
0.2341 0.1703 0.1233 0.1233 0.1144 0.0903 0.0903 0.0748 0.0748 0.0698
0.0698 0.0628 0.0375 0.0375 0.0561 0.0561 0.0458 0.0458 0.0521 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.86085514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.30568941
PAW double counting = 2578.40059048 -2554.79671366
entropy T*S EENTRO = -1.00709139
eigenvalues EBANDS = -834.12747663
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.50471616 eV
energy without entropy = -46.49762478 energy(sigma->0) = -47.16901903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5528633E-02 (-0.2397112E-02)
number of electron 87.9999986 magnetization
augmentation part 1.6283662 magnetization
Broyden mixing:
rms(total) = 0.25634E+00 rms(broyden)= 0.25609E+00
rms(prec ) = 0.30465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3454
2.3909 2.3909 0.8669 0.7231 0.7231 0.4394 0.4394 0.3459 0.3459 0.2516
0.2516 0.1814 0.1232 0.1232 0.1158 0.0904 0.0904 0.0833 0.0747 0.0747
0.0690 0.0690 0.0634 0.0375 0.0375 0.0556 0.0556 0.0458 0.0458 0.0520
0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.95309497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.29834371
PAW double counting = 2577.74850719 -2554.14290982
entropy T*S EENTRO = -1.03825823
eigenvalues EBANDS = -834.00397345
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.51024479 eV
energy without entropy = -46.47198656 energy(sigma->0) = -47.16415872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2035012E-02 (-0.2717849E-02)
number of electron 87.9999986 magnetization
augmentation part 1.7021391 magnetization
Broyden mixing:
rms(total) = 0.23400E+00 rms(broyden)= 0.23392E+00
rms(prec ) = 0.28716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
2.4136 2.4136 0.7735 0.7735 0.6929 0.4870 0.4870 0.3481 0.3481 0.2798
0.2798 0.1962 0.1368 0.1235 0.1235 0.1123 0.0903 0.0903 0.0747 0.0747
0.0696 0.0696 0.0375 0.0375 0.0640 0.0458 0.0458 0.0576 0.0576 0.0553
0.0521 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.75836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.28650526
PAW double counting = 2577.08770117 -2553.48026721
entropy T*S EENTRO = -1.01216239
eigenvalues EBANDS = -834.21276668
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.50820978 eV
energy without entropy = -46.49604739 energy(sigma->0) = -47.17082232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3959490E-02 (-0.2801185E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8027311 magnetization
Broyden mixing:
rms(total) = 0.24816E+00 rms(broyden)= 0.24785E+00
rms(prec ) = 0.31194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3397
2.4055 2.4055 0.8016 0.8016 0.5890 0.5890 0.4603 0.3482 0.3482 0.3559
0.2763 0.2054 0.1603 0.1236 0.1236 0.1212 0.1212 0.0903 0.0903 0.0748
0.0748 0.0695 0.0695 0.0375 0.0375 0.0629 0.0608 0.0458 0.0458 0.0557
0.0557 0.0521 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.54789973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.27057407
PAW double counting = 2576.74502107 -2553.13458589
entropy T*S EENTRO = -0.95441110
eigenvalues EBANDS = -834.47200846
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.51216927 eV
energy without entropy = -46.55775817 energy(sigma->0) = -47.19403224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1738979E-02 (-0.1547184E-02)
number of electron 87.9999986 magnetization
augmentation part 1.7636750 magnetization
Broyden mixing:
rms(total) = 0.15054E+00 rms(broyden)= 0.15042E+00
rms(prec ) = 0.19138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
2.4139 2.4139 0.8565 0.8565 0.8334 0.5021 0.5021 0.3522 0.3522 0.3613
0.3613 0.2133 0.2133 0.1575 0.1235 0.1235 0.1186 0.0903 0.0903 0.0748
0.0748 0.0799 0.0375 0.0375 0.0694 0.0694 0.0458 0.0458 0.0629 0.0495
0.0521 0.0558 0.0568 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.64286033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.26758466
PAW double counting = 2576.87492874 -2553.26395620
entropy T*S EENTRO = -0.96879617
eigenvalues EBANDS = -834.36194972
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.51390825 eV
energy without entropy = -46.54511208 energy(sigma->0) = -47.19097619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2338787E-02 (-0.3082337E-02)
number of electron 87.9999987 magnetization
augmentation part 1.6328214 magnetization
Broyden mixing:
rms(total) = 0.19678E+00 rms(broyden)= 0.19647E+00
rms(prec ) = 0.23228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
2.3823 2.3823 1.0082 0.9094 0.9094 0.5168 0.5168 0.3917 0.3917 0.3493
0.3493 0.2293 0.2293 0.1693 0.1234 0.1234 0.1185 0.1185 0.0903 0.0903
0.0748 0.0748 0.0375 0.0375 0.0742 0.0696 0.0696 0.0458 0.0458 0.0629
0.0495 0.0521 0.0561 0.0561 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.95291521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.27521984
PAW double counting = 2577.20827714 -2553.59931371
entropy T*S EENTRO = -1.01416415
eigenvalues EBANDS = -834.01449171
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.51624704 eV
energy without entropy = -46.50208289 energy(sigma->0) = -47.17819232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4725362E-04 (-0.4075649E-03)
number of electron 87.9999986 magnetization
augmentation part 1.6254482 magnetization
Broyden mixing:
rms(total) = 0.14503E+00 rms(broyden)= 0.14498E+00
rms(prec ) = 0.17148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3685
2.5058 2.5058 1.0724 1.0554 1.0554 0.5453 0.5453 0.4110 0.4110 0.3469
0.3469 0.2723 0.2723 0.1907 0.1718 0.1478 0.1235 0.1235 0.1176 0.0903
0.0903 0.0748 0.0748 0.0756 0.0693 0.0693 0.0375 0.0375 0.0629 0.0458
0.0458 0.0495 0.0521 0.0563 0.0563 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.96024744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.26832097
PAW double counting = 2577.24121253 -2553.62898978
entropy T*S EENTRO = -1.02179698
eigenvalues EBANDS = -833.99593436
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.51629429 eV
energy without entropy = -46.49449731 energy(sigma->0) = -47.17569530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4429461E-02 (-0.3626691E-03)
number of electron 87.9999986 magnetization
augmentation part 1.6619943 magnetization
Broyden mixing:
rms(total) = 0.71001E-01 rms(broyden)= 0.70887E-01
rms(prec ) = 0.86186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
2.4103 2.4103 1.4210 1.1454 1.1454 0.5335 0.5335 0.4362 0.4362 0.3486
0.3486 0.3306 0.3306 0.2211 0.2211 0.1676 0.1395 0.1234 0.1234 0.1171
0.0903 0.0903 0.0748 0.0748 0.0755 0.0693 0.0693 0.0375 0.0375 0.0629
0.0458 0.0458 0.0495 0.0521 0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.84995284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.25209382
PAW double counting = 2577.07574081 -2553.45988042
entropy T*S EENTRO = -1.01227223
eigenvalues EBANDS = -834.10759366
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.52072375 eV
energy without entropy = -46.50845152 energy(sigma->0) = -47.18329968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3443855E-02 (-0.2282045E-03)
number of electron 87.9999986 magnetization
augmentation part 1.6723187 magnetization
Broyden mixing:
rms(total) = 0.46027E-01 rms(broyden)= 0.45916E-01
rms(prec ) = 0.53892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4095
3.2340 2.3233 1.3064 1.0488 1.0488 0.8956 0.8956 0.4748 0.4748 0.3483
0.3483 0.3581 0.3581 0.2810 0.2468 0.2052 0.1621 0.1422 0.1234 0.1234
0.1171 0.0903 0.0903 0.0748 0.0748 0.0755 0.0693 0.0693 0.0375 0.0375
0.0629 0.0458 0.0458 0.0495 0.0521 0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.81189460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.24525589
PAW double counting = 2577.26388353 -2553.64606925
entropy T*S EENTRO = -1.00817363
eigenvalues EBANDS = -834.14831032
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.52416761 eV
energy without entropy = -46.51599398 energy(sigma->0) = -47.18810973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5605657E-02 (-0.2011089E-03)
number of electron 87.9999986 magnetization
augmentation part 1.6984177 magnetization
Broyden mixing:
rms(total) = 0.59217E-01 rms(broyden)= 0.59157E-01
rms(prec ) = 0.71623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4338
3.7203 2.3933 1.6893 1.1581 0.9967 0.9967 0.7105 0.4712 0.4712 0.4452
0.3481 0.3481 0.3592 0.3592 0.2981 0.2271 0.2106 0.1631 0.1420 0.1234
0.1234 0.1171 0.0903 0.0903 0.0748 0.0748 0.0755 0.0693 0.0693 0.0375
0.0375 0.0629 0.0458 0.0458 0.0495 0.0521 0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.70385244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.23132040
PAW double counting = 2577.10712635 -2553.48739681
entropy T*S EENTRO = -0.99977542
eigenvalues EBANDS = -834.25833611
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.52977326 eV
energy without entropy = -46.52999785 energy(sigma->0) = -47.19651479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2566569E-02 (-0.1714274E-03)
number of electron 87.9999986 magnetization
augmentation part 1.7085903 magnetization
Broyden mixing:
rms(total) = 0.84579E-01 rms(broyden)= 0.84555E-01
rms(prec ) = 0.10104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4551
4.2290 2.3566 1.9410 1.0889 1.0889 0.9035 0.7594 0.6152 0.4829 0.4829
0.4823 0.3483 0.3483 0.3179 0.3179 0.2849 0.2332 0.2084 0.1627 0.1421
0.1234 0.1234 0.1170 0.0903 0.0903 0.0748 0.0748 0.0755 0.0693 0.0693
0.0375 0.0375 0.0629 0.0458 0.0458 0.0495 0.0521 0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.67705120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22547870
PAW double counting = 2577.30312301 -2553.68254457
entropy T*S EENTRO = -0.99472993
eigenvalues EBANDS = -834.28775660
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53233983 eV
energy without entropy = -46.53760990 energy(sigma->0) = -47.20076319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6310672E-03 (-0.1079492E-03)
number of electron 87.9999986 magnetization
augmentation part 1.7000771 magnetization
Broyden mixing:
rms(total) = 0.36840E-01 rms(broyden)= 0.36721E-01
rms(prec ) = 0.43911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
4.4670 2.4182 1.8836 1.1825 1.1825 0.9849 0.9849 0.5968 0.5968 0.4812
0.4812 0.3481 0.3481 0.3459 0.3459 0.2951 0.2638 0.2353 0.2077 0.1627
0.1421 0.1234 0.1234 0.1170 0.0903 0.0903 0.0748 0.0748 0.0755 0.0693
0.0693 0.0375 0.0375 0.0629 0.0458 0.0458 0.0495 0.0521 0.0563 0.0563
0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65330255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22380282
PAW double counting = 2577.28953421 -2553.66879713
entropy T*S EENTRO = -0.99490607
eigenvalues EBANDS = -834.31044294
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53297090 eV
energy without entropy = -46.53806483 energy(sigma->0) = -47.20133554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1204426E-02 (-0.7412910E-04)
number of electron 87.9999986 magnetization
augmentation part 1.6861557 magnetization
Broyden mixing:
rms(total) = 0.31217E-01 rms(broyden)= 0.31154E-01
rms(prec ) = 0.36865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4982
4.6830 2.5531 2.0758 1.3223 1.3223 0.9695 0.9695 0.8736 0.5419 0.5419
0.4803 0.4803 0.3482 0.3482 0.3424 0.3424 0.2873 0.2848 0.2335 0.2083
0.1627 0.1421 0.1234 0.1234 0.1170 0.0903 0.0903 0.0748 0.0748 0.0755
0.0693 0.0693 0.0375 0.0375 0.0629 0.0458 0.0458 0.0495 0.0521 0.0563
0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.69150917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22591563
PAW double counting = 2577.42469439 -2553.80492830
entropy T*S EENTRO = -0.99881790
eigenvalues EBANDS = -834.27067074
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53417533 eV
energy without entropy = -46.53535742 energy(sigma->0) = -47.20123603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7019234E-03 (-0.3133087E-04)
number of electron 87.9999986 magnetization
augmentation part 1.6857631 magnetization
Broyden mixing:
rms(total) = 0.32393E-01 rms(broyden)= 0.32384E-01
rms(prec ) = 0.38538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
4.7598 2.7443 2.2177 1.4413 1.4413 1.0518 1.0518 0.7809 0.5947 0.5947
0.4790 0.4790 0.4481 0.3481 0.3481 0.3357 0.3357 0.2792 0.2792 0.2343
0.2081 0.1627 0.1421 0.1234 0.1234 0.1170 0.0903 0.0903 0.0748 0.0748
0.0755 0.0693 0.0693 0.0375 0.0375 0.0629 0.0458 0.0458 0.0495 0.0521
0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.68471755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22428504
PAW double counting = 2577.48926105 -2553.86905612
entropy T*S EENTRO = -0.99821801
eigenvalues EBANDS = -834.27757243
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53487725 eV
energy without entropy = -46.53665924 energy(sigma->0) = -47.20213791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3466427E-03 (-0.2968417E-04)
number of electron 87.9999986 magnetization
augmentation part 1.6763467 magnetization
Broyden mixing:
rms(total) = 0.26880E-01 rms(broyden)= 0.26831E-01
rms(prec ) = 0.32351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
5.3838 2.9127 2.0232 2.0232 1.1029 1.1029 1.0479 1.0479 0.6516 0.6516
0.4744 0.4744 0.4662 0.4662 0.3482 0.3482 0.3339 0.3339 0.2875 0.2781
0.2343 0.2081 0.1627 0.1421 0.1234 0.1234 0.1170 0.0903 0.0903 0.0748
0.0748 0.0755 0.0693 0.0693 0.0375 0.0375 0.0629 0.0458 0.0458 0.0495
0.0521 0.0563 0.0563 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.70234036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22558371
PAW double counting = 2577.54940802 -2553.92985059
entropy T*S EENTRO = -1.00458665
eigenvalues EBANDS = -834.25457879
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53522389 eV
energy without entropy = -46.53063725 energy(sigma->0) = -47.20036168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.4323781E-03 (-0.2143379E-04)
number of electron 87.9999986 magnetization
augmentation part 1.6841951 magnetization
Broyden mixing:
rms(total) = 0.10216E-01 rms(broyden)= 0.10183E-01
rms(prec ) = 0.12311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
5.4080 2.5545 1.9043 1.9043 0.9184 0.7959 0.7959 0.7440 0.7440 0.4525
0.4525 0.4976 0.4976 0.4619 0.4619 0.3232 0.3012 0.2444 0.1965 0.1416
0.1326 0.0178 0.0287 0.0287 0.0852 0.0786 0.0786 0.0788 0.0395 0.0395
0.0682 0.0635 0.0635 0.0619 0.0619 0.0484 0.0484 0.0577 0.0577 0.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.68188357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22448458
PAW double counting = 2577.49452155 -2553.87492581
entropy T*S EENTRO = -1.00080616
eigenvalues EBANDS = -834.27818763
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53565627 eV
energy without entropy = -46.53485011 energy(sigma->0) = -47.20205422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1916332E-03 (-0.6428857E-05)
number of electron 87.9999986 magnetization
augmentation part 1.6855333 magnetization
Broyden mixing:
rms(total) = 0.59340E-02 rms(broyden)= 0.59023E-02
rms(prec ) = 0.70292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
5.7300 2.5927 1.9600 1.9600 1.1272 1.1272 0.7108 0.7108 0.7016 0.7016
0.4950 0.4950 0.4318 0.4318 0.4124 0.4124 0.3231 0.2942 0.2373 0.1946
0.1368 0.1368 0.0176 0.0860 0.0860 0.0262 0.0760 0.0760 0.0388 0.0388
0.0384 0.0680 0.0644 0.0644 0.0597 0.0597 0.0467 0.0484 0.0578 0.0578
0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.67587141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22417795
PAW double counting = 2577.49010655 -2553.87045510
entropy T*S EENTRO = -1.00087849
eigenvalues EBANDS = -834.28406817
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53584790 eV
energy without entropy = -46.53496941 energy(sigma->0) = -47.20222174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1157106E-03 (-0.2874541E-05)
number of electron 87.9999986 magnetization
augmentation part 1.6829524 magnetization
Broyden mixing:
rms(total) = 0.34690E-02 rms(broyden)= 0.34611E-02
rms(prec ) = 0.41606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
5.9862 2.6426 1.9705 1.9705 1.1760 1.1760 0.9160 0.9160 0.6259 0.6259
0.5141 0.5141 0.4358 0.4358 0.4930 0.4366 0.4366 0.3263 0.3072 0.2474
0.1944 0.1433 0.1272 0.0172 0.0272 0.0272 0.0842 0.0842 0.0391 0.0391
0.0770 0.0699 0.0699 0.0657 0.0657 0.0584 0.0584 0.0489 0.0489 0.0573
0.0573 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.68051359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22425383
PAW double counting = 2577.48989514 -2553.87025861
entropy T*S EENTRO = -1.00149760
eigenvalues EBANDS = -834.27898356
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53596361 eV
energy without entropy = -46.53446602 energy(sigma->0) = -47.20213108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8320246E-04 (-0.1203643E-05)
number of electron 87.9999986 magnetization
augmentation part 1.6851686 magnetization
Broyden mixing:
rms(total) = 0.24252E-02 rms(broyden)= 0.24184E-02
rms(prec ) = 0.29685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
6.2763 2.5635 2.0873 2.0873 1.2994 1.2994 1.0384 1.0384 0.7756 0.6699
0.6699 0.5041 0.5041 0.4377 0.4377 0.4565 0.4565 0.4107 0.3195 0.2990
0.2473 0.1944 0.1401 0.1310 0.0171 0.0279 0.0279 0.0872 0.0395 0.0395
0.0780 0.0780 0.0732 0.0682 0.0658 0.0658 0.0574 0.0574 0.0486 0.0486
0.0576 0.0576 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.66754274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22384921
PAW double counting = 2577.46553688 -2553.84577658
entropy T*S EENTRO = -1.00094574
eigenvalues EBANDS = -834.29230862
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53604682 eV
energy without entropy = -46.53510108 energy(sigma->0) = -47.20239824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.9345399E-04 (-0.1799891E-05)
number of electron 87.9999986 magnetization
augmentation part 1.6849159 magnetization
Broyden mixing:
rms(total) = 0.20424E-02 rms(broyden)= 0.20366E-02
rms(prec ) = 0.24645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
6.4459 2.8832 2.2373 2.0055 2.0055 1.1892 1.1892 0.8681 0.8681 0.6628
0.6628 0.4933 0.4933 0.4941 0.4941 0.4142 0.4142 0.3847 0.3847 0.3336
0.3024 0.2448 0.1942 0.1373 0.1369 0.0166 0.0271 0.0271 0.0869 0.0392
0.0392 0.0808 0.0777 0.0482 0.0482 0.0579 0.0579 0.0690 0.0690 0.0661
0.0661 0.0571 0.0571 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65997741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22342775
PAW double counting = 2577.44376085 -2553.82390760
entropy T*S EENTRO = -1.00074746
eigenvalues EBANDS = -834.29983716
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53614027 eV
energy without entropy = -46.53539281 energy(sigma->0) = -47.20255778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4559436E-04 (-0.7299575E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6858515 magnetization
Broyden mixing:
rms(total) = 0.27032E-02 rms(broyden)= 0.27019E-02
rms(prec ) = 0.32784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
6.4066 2.7454 2.0055 2.0055 1.3903 0.9302 0.9302 0.8659 0.5368 0.5368
0.5503 0.5503 0.4366 0.4092 0.3374 0.3374 0.3131 0.2418 0.1974 0.1429
0.1323 0.0147 0.0280 0.0280 0.0903 0.0835 0.0835 0.0477 0.0477 0.0800
0.0437 0.0437 0.0459 0.0664 0.0642 0.0642 0.0564 0.0564 0.0577 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65202070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22303138
PAW double counting = 2577.43507204 -2553.81514436
entropy T*S EENTRO = -1.00053096
eigenvalues EBANDS = -834.30773402
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53618587 eV
energy without entropy = -46.53565490 energy(sigma->0) = -47.20267554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1921576E-04 (-0.3325347E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6847387 magnetization
Broyden mixing:
rms(total) = 0.88037E-03 rms(broyden)= 0.87548E-03
rms(prec ) = 0.10082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
6.6506 3.3253 1.9620 1.9620 1.5523 1.1072 1.1072 1.0583 0.5412 0.5412
0.5484 0.5484 0.4735 0.4366 0.4068 0.3210 0.3210 0.3115 0.2150 0.2150
0.1520 0.1424 0.0146 0.0274 0.0274 0.0884 0.0829 0.0829 0.0470 0.0470
0.0799 0.0435 0.0435 0.0456 0.0639 0.0639 0.0645 0.0567 0.0567 0.0577
0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65365951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22298926
PAW double counting = 2577.43321204 -2553.81332358
entropy T*S EENTRO = -1.00099814
eigenvalues EBANDS = -834.30556591
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53620508 eV
energy without entropy = -46.53520694 energy(sigma->0) = -47.20253903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2265850E-04 (-0.2572471E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6852333 magnetization
Broyden mixing:
rms(total) = 0.12327E-02 rms(broyden)= 0.12308E-02
rms(prec ) = 0.14346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
6.7772 3.5047 1.9421 1.9421 1.3534 1.3534 1.2869 1.2869 0.5926 0.5926
0.6246 0.6246 0.4802 0.4802 0.4524 0.4092 0.3329 0.3329 0.3010 0.2297
0.1934 0.1427 0.1115 0.0143 0.0850 0.0850 0.0272 0.0272 0.0858 0.0797
0.0356 0.0414 0.0414 0.0485 0.0485 0.0658 0.0658 0.0660 0.0559 0.0559
0.0592 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65013663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22282286
PAW double counting = 2577.42680641 -2553.80689975
entropy T*S EENTRO = -1.00083738
eigenvalues EBANDS = -834.30912402
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53622774 eV
energy without entropy = -46.53539036 energy(sigma->0) = -47.20261528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1040622E-04 (-0.1880392E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6849530 magnetization
Broyden mixing:
rms(total) = 0.66823E-03 rms(broyden)= 0.66677E-03
rms(prec ) = 0.78067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
6.8276 3.8780 1.9120 1.9120 1.5612 1.5612 1.2170 1.2170 0.7168 0.7168
0.5538 0.5538 0.5668 0.5342 0.5342 0.4540 0.4018 0.3456 0.3456 0.3225
0.2484 0.1888 0.1427 0.1293 0.0145 0.0916 0.0272 0.0272 0.0822 0.0822
0.0801 0.0383 0.0383 0.0463 0.0463 0.0431 0.0642 0.0642 0.0640 0.0571
0.0571 0.0594 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.65005764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22277468
PAW double counting = 2577.43014802 -2553.81026849
entropy T*S EENTRO = -1.00098517
eigenvalues EBANDS = -834.30899032
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53623815 eV
energy without entropy = -46.53525298 energy(sigma->0) = -47.20257642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1330594E-04 (-0.3154692E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6849259 magnetization
Broyden mixing:
rms(total) = 0.37481E-03 rms(broyden)= 0.37015E-03
rms(prec ) = 0.44437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
7.0224 4.5167 2.3479 1.8559 1.6151 1.6151 0.9957 0.9957 1.0124 0.8982
0.6001 0.6001 0.6042 0.6042 0.5117 0.4014 0.4014 0.4288 0.4091 0.3423
0.3276 0.2539 0.1928 0.1432 0.1356 0.0145 0.0929 0.0276 0.0276 0.0826
0.0778 0.0763 0.0399 0.0399 0.0403 0.0447 0.0447 0.0647 0.0647 0.0631
0.0565 0.0565 0.0568 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.64926872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22267220
PAW double counting = 2577.43515931 -2553.81529579
entropy T*S EENTRO = -1.00101378
eigenvalues EBANDS = -834.30964544
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53625145 eV
energy without entropy = -46.53523768 energy(sigma->0) = -47.20258019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5462320E-05 (-0.2491576E-06)
number of electron 87.9999986 magnetization
augmentation part 1.6849259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = -418.01440981
-Hartree energ DENC = -2453.64872250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.22260064
PAW double counting = 2577.43623965 -2553.81638185
entropy T*S EENTRO = -1.00101081
eigenvalues EBANDS = -834.31012280
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.53625691 eV
energy without entropy = -46.53524610 energy(sigma->0) = -47.20258664
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1037 2 -97.2996 3 -62.8967 4 -62.5296 5 -62.7525
6 -62.1077 7 -62.1546 8 -62.6914 9 -62.9444 10 -61.7848
11 -80.3182 12 -80.0767 13 -80.0288 14 -80.0220 15 -41.2119
16 -41.7526 17 -41.4887 18 -41.7550 19 -42.7956 20 -42.2266
21 -41.6624 22 -41.1165 23 -42.7931 24 -41.7012 25 -41.6373
26 -41.7223 27 -42.4262 28 -41.5674 29 -41.8066 30 -41.6333
31 -41.4980 32 -41.5247 33 -41.3226 34 -41.6369 35 -41.9211
36 -42.3765 37 -42.0882 38 -41.6552
E-fermi : -5.7511 XC(G=0): -2.0780 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0136 2.00000
2 -20.6840 2.00000
3 -20.6797 2.00000
4 -20.6591 2.00000
5 -15.0308 2.00000
6 -14.9383 2.00000
7 -14.8856 2.00000
8 -14.4402 2.00000
9 -14.2284 2.00000
10 -14.1839 2.00000
11 -13.7357 2.00000
12 -12.7091 2.00000
13 -12.7084 2.00000
14 -12.1806 2.00000
15 -11.2584 2.00000
16 -9.6861 2.00000
17 -8.0104 2.00000
18 -7.8557 2.00000
19 -7.5824 2.00000
20 -6.9850 2.00000
21 -6.6966 2.00000
22 -6.4605 2.00001
23 -6.4095 2.00003
24 -6.3337 2.00030
25 -6.2743 2.00136
26 -6.2662 2.00164
27 -6.2296 2.00369
28 -6.1178 2.02632
29 -5.9252 2.01188
30 -5.9216 2.00463
31 -5.9106 1.97895
32 -5.8756 1.85996
33 -5.8551 1.76191
34 -5.8490 1.72865
35 -5.8439 1.69947
36 -5.8268 1.59258
37 -5.8226 1.56488
38 -5.7982 1.38655
39 -5.7908 1.32912
40 -5.7836 1.27170
41 -5.7624 1.09610
42 -5.7528 1.01478
43 -5.7495 0.98689
44 -5.7417 0.92112
45 -5.7292 0.81651
46 -5.7268 0.79608
47 -5.7195 0.73663
48 -5.7161 0.70947
49 -5.7112 0.67026
50 -5.6972 0.56207
51 -5.6959 0.55249
52 -5.6938 0.53659
53 -5.6823 0.45416
54 -5.6716 0.38262
55 -5.6711 0.37952
56 -5.6682 0.36095
57 -5.6660 0.34756
58 -5.6567 0.29158
59 -5.6469 0.23720
60 -5.6109 0.07982
61 -5.5836 0.00212
62 -5.5620 -0.03693
63 -5.4570 -0.05790
64 -5.3951 -0.03043
65 -5.3740 -0.02275
66 -5.3243 -0.01014
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.894 0.000 0.000 0.000 0.000 0.001 0.000
27.894 38.936 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.000
0.000 0.000 0.001 4.398 0.000 0.001 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.000 0.000 8.207
0.000 0.001 8.207 0.001 0.000 15.325 0.002 0.001
0.001 0.001 0.001 8.209 0.000 0.002 15.329 0.001
0.000 0.000 0.000 0.000 8.207 0.001 0.001 15.325
total augmentation occupancy for first ion, spin component: 1
1.477 0.203 -0.013 -0.015 -0.005 0.002 0.004 0.001
0.203 0.029 0.003 -0.001 0.000 0.001 0.001 0.000
-0.013 0.003 0.485 -0.032 -0.012 0.032 -0.002 -0.001
-0.015 -0.001 -0.032 0.411 -0.016 -0.002 0.029 -0.001
-0.005 0.000 -0.012 -0.016 0.485 -0.001 -0.001 0.033
0.002 0.001 0.032 -0.002 -0.001 0.002 -0.000 -0.000
0.004 0.001 -0.002 0.029 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -86.36864 -197.86642 -133.78273 -122.63289 -96.45324 -123.47978
Hartree 868.33091 761.36640 823.97443 -79.88728 -85.03022 -95.62769
E(xc) -288.40342 -288.50870 -288.53922 -0.50945 -0.19852 -0.18969
Local -1645.11056 -1440.30157 -1571.37886 193.55834 174.81934 215.37958
n-local 0.58495 -2.60016 -1.92819 -0.75279 -1.90496 -0.14714
augment 10.72787 11.24520 11.51279 0.44418 0.34134 0.99651
Kinetic 1102.51547 1121.86642 1119.59355 17.00164 12.95317 8.85403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.8171247 -28.8925239 -34.6419443 7.2217634 4.5269026 5.7858291
in kB -10.2983184 -9.3517064 -11.2126339 2.3374840 1.4652325 1.8727120
external PRESSURE = -10.2875529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.214E+01 -.115E+01 0.168E+02 -.221E+01 0.102E+01 -.170E+02 0.113E+00 0.186E+00 0.302E+00 -.779E-04 -.522E-04 0.229E-03
-.652E+00 0.107E+02 0.849E+01 -.601E-01 -.115E+02 -.945E+01 0.106E+01 0.117E+01 0.154E+01 0.447E-03 0.237E-03 -.529E-04
-.332E+01 0.210E+02 0.631E+01 0.352E+01 -.218E+02 -.615E+01 -.273E+00 0.768E+00 -.220E+00 -.466E-03 -.186E-03 0.303E-04
0.108E+02 -.782E+01 0.282E+01 -.175E+02 0.165E+02 -.608E+01 0.872E+01 -.114E+02 0.431E+01 0.692E-03 -.104E-04 0.146E-03
-.102E+01 -.149E+02 -.664E+01 0.145E+01 0.165E+02 0.796E+01 -.739E+00 -.274E+01 -.223E+01 0.112E-03 0.168E-03 -.240E-04
0.281E+02 -.393E+02 0.315E+02 -.278E+02 0.523E+02 -.352E+02 0.495E+00 -.162E+02 0.591E+01 0.105E-02 -.202E-03 0.900E-03
0.200E+02 -.120E+02 -.176E+02 -.239E+02 0.126E+02 0.225E+02 0.689E+01 -.911E+00 -.892E+01 0.797E-03 0.192E-03 -.124E-02
0.479E+01 0.731E+01 0.138E+02 -.434E+01 -.713E+01 -.182E+02 -.611E+00 -.124E-01 0.667E+01 0.590E-05 -.173E-03 -.809E-04
0.411E+01 0.616E+00 -.181E+02 0.112E+01 -.800E+00 0.153E+02 -.766E+01 0.380E+00 0.414E+01 -.111E-02 0.704E-03 0.106E-02
-.215E+02 0.468E+00 0.360E+02 0.257E+02 -.301E+01 -.391E+02 -.723E+01 0.367E+01 0.624E+01 0.519E-03 -.137E-03 -.309E-03
-.406E+02 -.771E+01 0.238E+02 0.477E+02 0.460E+01 -.295E+02 -.104E+02 0.402E+01 0.849E+01 0.909E-03 0.331E-02 -.273E-02
-.492E+01 0.655E+02 -.333E+02 0.528E+01 -.663E+02 0.332E+02 -.306E+00 0.125E+01 -.196E+00 -.590E-03 -.278E-03 0.668E-03
-.388E+01 -.178E+01 -.469E+01 0.154E+01 0.298E+01 0.663E+01 0.334E+01 -.154E+01 -.256E+01 -.976E-03 0.726E-03 0.410E-03
-.233E+02 -.969E+01 -.559E+02 0.258E+02 0.892E+01 0.588E+02 -.383E+01 0.127E+01 -.449E+01 0.250E-03 0.460E-05 -.511E-03
0.129E+02 -.160E-01 -.860E+01 -.110E+02 -.160E+00 0.750E+01 0.571E+00 -.322E-01 -.300E+00 -.156E-03 0.642E-04 0.794E-04
-.314E+01 -.999E+00 -.370E+01 0.312E+01 0.979E+00 0.368E+01 0.115E-01 0.140E-01 0.162E-01 -.231E-03 -.173E-03 -.460E-04
0.106E+01 0.130E+01 -.119E+01 -.109E+01 -.132E+01 0.119E+01 -.188E-02 0.135E-01 0.208E-01 -.875E-04 0.176E-04 -.577E-04
-.189E+01 0.166E+01 -.252E+01 0.121E+01 -.123E+01 0.220E+01 -.832E-01 0.593E-01 -.606E-01 0.100E-03 -.517E-04 -.341E-04
0.219E+02 -.104E+02 -.368E+01 -.283E+02 0.134E+02 0.533E+01 0.490E+01 -.229E+01 -.126E+01 -.587E-04 -.131E-03 0.461E-05
0.192E+02 -.137E+02 -.211E+02 -.169E+02 0.128E+02 0.190E+02 0.498E+00 -.887E-01 -.655E+00 -.439E-03 0.884E-03 -.130E-04
-.124E+01 -.679E+01 -.303E+01 0.124E+01 0.676E+01 0.301E+01 -.179E-02 0.700E-02 0.101E-01 0.973E-04 0.379E-04 0.712E-04
0.286E+01 0.644E+01 -.713E+01 -.250E+01 -.545E+01 0.591E+01 0.856E-01 0.195E+00 -.266E+00 0.713E-05 0.162E-06 -.455E-04
-.179E+02 0.282E+01 0.625E+01 0.244E+02 -.564E+01 -.780E+01 -.496E+01 0.204E+01 0.116E+01 -.133E-03 -.181E-03 -.131E-05
0.513E+01 0.739E+01 -.225E+01 -.503E+01 -.728E+01 0.227E+01 -.399E-01 -.164E-01 -.180E-01 0.500E-04 0.111E-03 0.748E-04
0.660E+00 -.452E+01 0.403E+00 -.679E+00 0.462E+01 -.485E+00 -.167E-02 0.124E-02 -.141E-01 -.299E-04 -.105E-03 -.144E-03
0.137E+02 0.330E+02 0.216E+01 -.137E+02 -.338E+02 -.192E+01 0.310E+00 0.356E+01 -.759E+00 0.339E-03 0.387E-03 0.203E-03
-.234E+01 0.187E+01 0.693E+01 0.253E+01 -.138E+01 -.647E+01 0.508E+00 0.487E-01 -.225E-02 -.330E-03 0.160E-03 -.298E-04
0.640E+00 0.636E+00 0.135E+01 -.620E+00 -.748E+00 -.126E+01 0.106E-01 -.125E-02 0.147E-02 -.120E-03 -.692E-04 -.576E-04
0.293E+01 -.983E+01 0.776E+01 -.278E+01 0.897E+01 -.711E+01 0.278E-01 -.153E+00 0.103E+00 0.613E-04 -.820E-04 0.442E-04
-.234E+01 -.154E+01 -.307E+01 0.274E+01 0.855E+00 0.296E+01 0.133E-01 -.142E+00 -.101E+00 0.431E-04 -.228E-04 -.138E-03
0.320E+01 -.579E+00 0.709E+00 -.320E+01 0.570E+00 -.653E+00 0.166E-01 -.240E-02 0.587E-02 0.817E-04 -.432E-04 0.312E-04
-.157E+01 -.120E+01 0.615E+01 0.175E+01 0.103E+01 -.587E+01 0.191E-01 -.106E-01 0.194E-01 0.115E-04 0.519E-04 0.143E-03
-.112E+01 -.978E+00 0.294E+01 0.106E+01 0.973E+00 -.283E+01 -.405E-01 0.169E-01 0.487E-01 0.407E-04 0.297E-04 0.521E-04
0.608E+01 -.420E+01 -.311E+01 -.595E+01 0.416E+01 0.301E+01 -.117E-01 -.100E-01 -.164E-01 0.172E-03 -.733E-04 -.179E-04
-.427E+01 -.518E+01 0.727E+01 0.418E+01 0.526E+01 -.728E+01 -.362E-01 0.173E-01 -.802E-01 -.555E-04 0.392E-05 0.171E-03
0.445E+01 -.452E+01 -.592E+01 -.450E+01 0.501E+01 0.434E+01 -.151E+00 0.336E+00 -.732E+00 -.354E-03 0.331E-03 -.130E-03
-.421E+01 -.822E+01 0.118E+02 0.347E+01 0.743E+01 -.102E+02 -.418E+00 -.418E+00 0.842E+00 -.240E-03 0.182E-03 -.154E-03
-.150E+02 0.218E+02 -.813E+01 0.142E+02 -.207E+02 0.767E+01 -.126E+01 0.167E+01 -.652E+00 -.111E-03 0.376E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.105E+02 0.153E+02 -.163E+02 0.142E-13 0.213E-13 -.275E-13 -.105E+02 -.153E+02 0.163E+02 0.214E-03 0.601E-02 -.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.037525 0.054442 0.099589
20.84705 3.47698 6.68631 0.351276 0.444191 0.586800
8.31692 1.97517 10.59685 -0.072015 -0.018928 -0.055345
21.82611 7.99339 1.17248 2.058599 -2.706879 1.049706
1.59935 14.29045 7.17245 -0.308560 -1.213189 -0.911210
4.58747 12.11794 12.35534 0.886222 -3.218683 2.171187
17.21048 6.94117 9.57756 3.004878 -0.351227 -3.943623
1.09783 11.74711 5.50505 -0.164377 0.171568 2.314563
12.10104 4.84833 2.85368 -2.428914 0.196920 1.358787
18.52223 6.70852 7.93740 -3.027027 1.127657 3.132977
15.64419 5.31155 13.08961 -3.275468 0.918183 2.789996
14.83823 2.99990 0.03460 0.057102 0.460074 -0.269682
9.07897 8.22657 12.43398 1.002766 -0.340880 -0.619171
6.17282 11.42107 14.44391 -1.296547 0.496422 -1.582981
10.30145 4.99010 3.86600 2.457791 -0.208445 -1.391391
9.89550 13.80841 1.04417 -0.012887 -0.006420 -0.006800
6.04374 3.78760 2.17083 -0.034578 -0.007810 0.021974
2.40727 3.71406 10.13499 -0.770106 0.487545 -0.375092
7.78978 4.46415 10.78061 -1.539162 0.634553 0.387369
14.38373 5.76905 14.18170 2.757132 -0.998303 -2.712679
16.70498 9.48007 14.67625 -0.005359 -0.022713 -0.011423
0.55876 10.32049 7.42135 0.439843 1.179710 -1.486644
8.42618 4.17707 10.62415 1.555466 -0.772752 -0.389973
5.21996 7.63637 13.56091 0.066250 0.095399 0.006400
15.87751 11.44869 9.71798 -0.020362 0.101117 -0.096262
4.44021 10.85741 12.57655 0.280645 2.677824 -0.513654
11.29641 7.30507 11.69220 0.692572 0.540345 0.450564
15.15169 14.47491 7.22781 0.029692 -0.113013 0.092930
17.89835 8.99309 6.52331 0.176577 -1.008533 0.750499
0.43357 4.98425 9.20359 0.408701 -0.830398 -0.215629
0.53568 9.68814 12.02158 0.018498 -0.011941 0.061559
7.02895 13.60823 8.95642 0.199154 -0.180056 0.298018
2.31294 2.02292 3.76471 -0.098036 0.012028 0.159475
2.28226 12.64912 0.47146 0.114660 -0.054010 -0.114811
8.20827 11.06816 10.65020 -0.132218 0.099899 -0.094483
13.18379 6.74372 12.94084 -0.203549 0.824780 -2.309672
12.83534 7.33084 11.70286 -1.155332 -1.206108 2.481725
0.67629 6.86036 1.62195 -2.050854 2.747629 -1.113594
-----------------------------------------------------------------------------------
total drift: 0.010774 -0.000539 -0.003983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -47.5362569140 eV
energy without entropy= -46.5352461017 energy(sigma->0) = -47.20258664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.914E+01 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.9018058E+01 (-0.7805065E+02)
number of electron 87.9999969 magnetization
augmentation part 1.8879537 magnetization
free energy = -0.565543095176E+02 energy without entropy= -0.557664286808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4433283E+02 (-0.3035771E+02)
number of electron 87.9999999 magnetization
augmentation part 1.0719874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
0.2321
free energy = -0.100887139897E+03 energy without entropy= -0.100857235110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1981346E+02 (-0.4059518E+01)
number of electron 87.9999940 magnetization
augmentation part 2.0171965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2082
0.2803 0.1361
free energy = -0.810736824994E+02 energy without entropy= -0.811488429022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8194219E+01 (-0.3594914E+01)
number of electron 87.9999976 magnetization
augmentation part 1.8510236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1936
0.3400 0.1204 0.1204
free energy = -0.728794630754E+02 energy without entropy= -0.728310429821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1039035E+02 (-0.9487216E+00)
number of electron 87.9999958 magnetization
augmentation part 2.7679810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
0.3080 0.1333 0.1333 0.0918
free energy = -0.624891130892E+02 energy without entropy= -0.623189952360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3488534E+01 (-0.5090223E+00)
number of electron 87.9999970 magnetization
augmentation part 2.4386845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1571
0.2903 0.1501 0.1501 0.0975 0.0975
free energy = -0.590005790982E+02 energy without entropy= -0.585903823530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4990032E-01 (-0.4366488E+00)
number of electron 87.9999939 magnetization
augmentation part 1.5535165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.2862 0.2862 0.2694 0.0914 0.0914 0.0477
free energy = -0.590504794133E+02 energy without entropy= -0.586261860703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2294050E+00 (-0.4772455E+00)
number of electron 88.0000001 magnetization
augmentation part 1.8257676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1684
0.3121 0.3121 0.2499 0.0944 0.0944 0.0696 0.0460
free energy = -0.588210743754E+02 energy without entropy= -0.584615124618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7458512E+00 (-0.5722004E+00)
number of electron 87.9999970 magnetization
augmentation part 2.3786270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1747
0.3585 0.3585 0.2064 0.2064 0.0852 0.0852 0.0487 0.0487
free energy = -0.580752231470E+02 energy without entropy= -0.575794228480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1032579E+00 (-0.3078802E+00)
number of electron 87.9999964 magnetization
augmentation part 2.2812070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2028
0.5143 0.5143 0.2374 0.2374 0.0838 0.0838 0.0633 0.0456 0.0456
free energy = -0.579719652917E+02 energy without entropy= -0.575484957953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2114043E+00 (-0.2543242E+00)
number of electron 87.9999997 magnetization
augmentation part 1.7231939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2125
0.6091 0.6091 0.2884 0.2221 0.0892 0.0892 0.0804 0.0579 0.0410 0.0391
free energy = -0.577605609446E+02 energy without entropy= -0.570708431567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5864373E+00 (-0.2144045E+00)
number of electron 87.9999973 magnetization
augmentation part 1.6365397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2093
0.6504 0.6504 0.2790 0.1941 0.1581 0.0856 0.0856 0.0594 0.0594 0.0419
0.0382
free energy = -0.571741236242E+02 energy without entropy= -0.566818364787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3048615E+00 (-0.1083239E+00)
number of electron 87.9999968 magnetization
augmentation part 1.7439334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
0.7739 0.7739 0.2749 0.2345 0.2345 0.1086 0.0832 0.0832 0.0787 0.0530
0.0436 0.0373
free energy = -0.568692621685E+02 energy without entropy= -0.560648600953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1209367E+00 (-0.2174470E+00)
number of electron 87.9999973 magnetization
augmentation part 1.7522730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2380
0.8598 0.8598 0.2828 0.2828 0.1956 0.1956 0.0829 0.0829 0.0744 0.0490
0.0490 0.0422 0.0375
free energy = -0.569901988775E+02 energy without entropy= -0.563503359938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4126778E+00 (-0.2269508E+00)
number of electron 87.9999978 magnetization
augmentation part 1.3850638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
0.9639 0.9639 0.3339 0.3339 0.2092 0.2092 0.0866 0.0866 0.0687 0.0687
0.0498 0.0434 0.0434 0.0359
free energy = -0.565775210994E+02 energy without entropy= -0.558165457555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2866744E+00 (-0.1750764E+00)
number of electron 87.9999984 magnetization
augmentation part 1.5135865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
1.0891 1.0891 0.3837 0.3837 0.2325 0.2325 0.0845 0.0845 0.0889 0.0889
0.0688 0.0499 0.0447 0.0383 0.0351
free energy = -0.562908466980E+02 energy without entropy= -0.554399202566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1632555E+00 (-0.2622789E+00)
number of electron 87.9999977 magnetization
augmentation part 1.6143200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2623
1.1000 1.1000 0.4215 0.4215 0.2464 0.2464 0.1149 0.0868 0.0868 0.0778
0.0778 0.0495 0.0495 0.0427 0.0395 0.0350
free energy = -0.561275912175E+02 energy without entropy= -0.554323837029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1302023E+01 (-0.8013673E+00)
number of electron 88.0000004 magnetization
augmentation part 1.7023485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2491
0.9190 0.9190 0.7965 0.3231 0.3231 0.1688 0.1688 0.0836 0.0836 0.0893
0.0893 0.0596 0.0500 0.0467 0.0406 0.0387 0.0345
free energy = -0.574296141901E+02 energy without entropy= -0.568141667721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1429703E+01 (-0.2272690E+00)
number of electron 87.9999985 magnetization
augmentation part 1.6590600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2415
0.9460 0.8706 0.8706 0.3135 0.3135 0.1671 0.1295 0.1295 0.0876 0.0876
0.0772 0.0772 0.0711 0.0505 0.0450 0.0381 0.0381 0.0346
free energy = -0.559999111977E+02 energy without entropy= -0.550466620503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8771263E-01 (-0.1533473E+00)
number of electron 87.9999977 magnetization
augmentation part 1.9095631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2614
1.4104 0.7637 0.7637 0.3122 0.3122 0.2753 0.2753 0.1662 0.0973 0.0865
0.0865 0.0771 0.0771 0.0540 0.0540 0.0442 0.0380 0.0378 0.0342
free energy = -0.559121985645E+02 energy without entropy= -0.550166262365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4745073E+00 (-0.1644961E+00)
number of electron 87.9999978 magnetization
augmentation part 1.5732066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
1.5061 0.7595 0.7595 0.4615 0.3078 0.3078 0.1953 0.1953 0.1026 0.0858
0.0858 0.0778 0.0778 0.0562 0.0533 0.0533 0.0441 0.0385 0.0371 0.0340
free energy = -0.563867058682E+02 energy without entropy= -0.553609858536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3975040E+00 (-0.8840551E-01)
number of electron 87.9999981 magnetization
augmentation part 1.4649789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
1.5956 0.8378 0.8378 0.5588 0.3357 0.3357 0.2080 0.2080 0.1142 0.1142
0.0858 0.0858 0.0738 0.0738 0.0616 0.0535 0.0535 0.0441 0.0384 0.0373
0.0341
free energy = -0.559892019092E+02 energy without entropy= -0.548828271022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1284225E-01 (-0.8635515E-01)
number of electron 87.9999975 magnetization
augmentation part 1.7187956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
1.7085 0.8590 0.8590 0.6413 0.3420 0.3420 0.2199 0.2199 0.1432 0.1173
0.0860 0.0860 0.0773 0.0773 0.0783 0.0577 0.0526 0.0526 0.0441 0.0384
0.0373 0.0341
free energy = -0.559763596594E+02 energy without entropy= -0.550295193457E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.5980938E-01 (-0.3720609E-01)
number of electron 87.9999973 magnetization
augmentation part 1.9812730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
1.9556 0.8839 0.7713 0.7713 0.3548 0.3548 0.2769 0.2191 0.2191 0.1173
0.1129 0.0860 0.0860 0.0742 0.0742 0.0604 0.0604 0.0519 0.0519 0.0441
0.0384 0.0373 0.0341
free energy = -0.560361690402E+02 energy without entropy= -0.552144465454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1707162E+00 (-0.1143663E+00)
number of electron 87.9999982 magnetization
augmentation part 1.8001208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3040
2.2212 0.8997 0.8083 0.8083 0.4292 0.3406 0.3406 0.2136 0.2136 0.1318
0.1140 0.0858 0.0858 0.0748 0.0748 0.0718 0.0672 0.0574 0.0516 0.0516
0.0441 0.0384 0.0373 0.0341
free energy = -0.562068852363E+02 energy without entropy= -0.552877731449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1460016E+00 (-0.3081082E-01)
number of electron 87.9999978 magnetization
augmentation part 1.7804850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3018
2.3134 0.8412 0.8412 0.8142 0.5427 0.3241 0.3241 0.2141 0.2141 0.1456
0.1192 0.0859 0.0859 0.0781 0.0781 0.0759 0.0759 0.0569 0.0569 0.0516
0.0516 0.0441 0.0384 0.0373 0.0341
free energy = -0.560608836495E+02 energy without entropy= -0.550549748973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1070184E+00 (-0.4455474E-01)
number of electron 87.9999974 magnetization
augmentation part 1.7972857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3036
2.3576 0.8614 0.8614 0.7023 0.7023 0.3196 0.3196 0.2461 0.2145 0.2145
0.1385 0.0978 0.0978 0.0858 0.0858 0.0746 0.0746 0.0655 0.0601 0.0555
0.0515 0.0515 0.0441 0.0384 0.0373 0.0341
free energy = -0.559538652779E+02 energy without entropy= -0.549564710885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3408955E-01 (-0.2646694E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7430844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
2.3665 0.8714 0.8714 0.7573 0.7573 0.4071 0.3206 0.3206 0.2056 0.2056
0.1779 0.1341 0.1059 0.0858 0.0858 0.0883 0.0752 0.0752 0.0668 0.0568
0.0568 0.0514 0.0514 0.0441 0.0384 0.0373 0.0341
free energy = -0.559879548252E+02 energy without entropy= -0.549849969875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1007225E-02 (-0.2256641E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7896736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3132
2.3716 0.8626 0.8626 0.8632 0.8632 0.4382 0.3289 0.3289 0.2074 0.2074
0.2025 0.1569 0.1272 0.0858 0.0858 0.1003 0.0902 0.0750 0.0750 0.0663
0.0579 0.0561 0.0514 0.0514 0.0441 0.0384 0.0373 0.0341
free energy = -0.559869476003E+02 energy without entropy= -0.550043855716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2887842E-01 (-0.7459737E-02)
number of electron 87.9999971 magnetization
augmentation part 1.8352503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3223
2.3780 1.0240 1.0240 0.8497 0.8497 0.5106 0.3264 0.3264 0.3260 0.2105
0.2105 0.1677 0.1354 0.0858 0.0858 0.0992 0.0934 0.0751 0.0751 0.0662
0.0341 0.0373 0.0384 0.0441 0.0514 0.0514 0.0584 0.0560 0.0567
free energy = -0.560158260233E+02 energy without entropy= -0.551064874009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1242113E-01 (-0.8789197E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8118488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3176
2.3866 1.0336 1.0336 0.8555 0.8555 0.5452 0.3253 0.3253 0.3386 0.2114
0.2114 0.1694 0.1365 0.0858 0.0858 0.0983 0.0910 0.0910 0.0751 0.0751
0.0341 0.0373 0.0384 0.0441 0.0658 0.0514 0.0514 0.0615 0.0559 0.0579
free energy = -0.560034048956E+02 energy without entropy= -0.550767550438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8075401E-02 (-0.6596034E-03)
number of electron 87.9999973 magnetization
augmentation part 1.7903226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
2.4258 1.1950 1.1950 0.8473 0.8473 0.5051 0.5051 0.3231 0.3231 0.3076
0.2111 0.2111 0.1586 0.1381 0.0858 0.0858 0.0970 0.0970 0.0751 0.0751
0.0704 0.0668 0.0341 0.0373 0.0384 0.0441 0.0514 0.0514 0.0576 0.0565
0.0544
free energy = -0.559953294946E+02 energy without entropy= -0.550371856513E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5362392E-02 (-0.3386472E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8108322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
2.4367 1.3055 1.3055 0.8478 0.8478 0.5398 0.5398 0.3222 0.3222 0.3181
0.2115 0.2115 0.1666 0.1666 0.1344 0.0858 0.0858 0.0968 0.0962 0.0751
0.0751 0.0341 0.0373 0.0384 0.0660 0.0660 0.0441 0.0514 0.0514 0.0574
0.0568 0.0551
free energy = -0.560006918863E+02 energy without entropy= -0.550556475867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.5217103E-02 (-0.3040766E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8231410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
2.5479 1.4827 1.3304 0.8526 0.8526 0.6303 0.6303 0.3244 0.3244 0.3493
0.2802 0.2109 0.2109 0.1601 0.1371 0.0858 0.0858 0.0968 0.0968 0.0751
0.0751 0.0341 0.0373 0.0384 0.0441 0.0680 0.0680 0.0639 0.0514 0.0514
0.0577 0.0564 0.0546
free energy = -0.560059089891E+02 energy without entropy= -0.550886588605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1084036E-01 (-0.1060159E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7894290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3477
2.5781 1.3984 1.3984 0.8527 0.8527 0.6502 0.6502 0.3603 0.3603 0.3241
0.3241 0.2107 0.2107 0.2178 0.1605 0.1370 0.0858 0.0858 0.0967 0.0967
0.0751 0.0751 0.0341 0.0373 0.0384 0.0441 0.0676 0.0676 0.0514 0.0514
0.0613 0.0576 0.0564 0.0546
free energy = -0.559950686278E+02 energy without entropy= -0.550461434901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3363481E-02 ( 0.4449814E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7995880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
2.5726 1.3948 1.3948 0.8515 0.8515 0.6284 0.6284 0.3237 0.3237 0.3153
0.3153 0.2630 0.2630 0.2112 0.2112 0.1592 0.1373 0.0858 0.0858 0.0968
0.0968 0.0751 0.0751 0.0341 0.0373 0.0384 0.0441 0.0678 0.0678 0.0514
0.0514 0.0616 0.0577 0.0564 0.0546
free energy = -0.559984321087E+02 energy without entropy= -0.550483131435E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9459993E-03 ( 0.4264048E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7938926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3347
2.5700 1.3942 1.3942 0.8514 0.8514 0.6208 0.6208 0.3233 0.3233 0.3035
0.3035 0.2955 0.2955 0.2112 0.2112 0.1593 0.1373 0.0858 0.0858 0.0968
0.0968 0.0751 0.0751 0.0341 0.0373 0.0384 0.0678 0.0678 0.0441 0.0514
0.0514 0.0617 0.0577 0.0564 0.0546 0.0444
free energy = -0.559993781080E+02 energy without entropy= -0.550462772359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6265750E-03 (-0.2220614E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7895715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3520
2.5700 1.3943 1.3943 0.8506 0.8506 0.6547 0.6547 0.5640 0.5640 0.4067
0.3241 0.3241 0.3222 0.2303 0.2109 0.2109 0.1599 0.1371 0.0858 0.0858
0.0967 0.0967 0.0751 0.0751 0.0341 0.0373 0.0384 0.0441 0.0677 0.0677
0.0514 0.0514 0.0577 0.0564 0.0546 0.0616 0.0632
free energy = -0.560000046830E+02 energy without entropy= -0.550510359220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4189212E-03 (-0.2176431E-04)
number of electron 87.9999972 magnetization
augmentation part 1.8029477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3915
2.5837 1.5139 1.5139 1.0952 1.0952 0.8626 0.8626 0.7001 0.7001 0.5079
0.3241 0.3241 0.3501 0.2903 0.2363 0.2109 0.2109 0.1597 0.1372 0.0858
0.0858 0.0967 0.0967 0.0751 0.0751 0.0341 0.0373 0.0384 0.0441 0.0677
0.0677 0.0514 0.0514 0.0577 0.0564 0.0546 0.0615 0.0620
free energy = -0.560004236042E+02 energy without entropy= -0.550568175795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7472593E-04 (-0.1100811E-03)
number of electron 87.9999973 magnetization
augmentation part 1.7955573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4394
2.7658 2.3030 2.3030 1.1199 0.8567 0.8567 0.8854 0.8854 0.6510 0.6510
0.3878 0.3878 0.3242 0.3242 0.2817 0.2363 0.2109 0.2109 0.1597 0.1372
0.0858 0.0858 0.0967 0.0967 0.0751 0.0751 0.0341 0.0373 0.0384 0.0441
0.0677 0.0677 0.0514 0.0514 0.0577 0.0564 0.0546 0.0615 0.0620
free energy = -0.560004983301E+02 energy without entropy= -0.550497868651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1686855E-02 (-0.7813575E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7785638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4427
3.2042 2.4448 1.7858 1.2229 0.8562 0.8562 0.8664 0.8664 0.6649 0.6649
0.4381 0.4381 0.3242 0.3242 0.3155 0.2793 0.2372 0.2109 0.2109 0.1597
0.1372 0.0858 0.0858 0.0967 0.0967 0.0751 0.0751 0.0341 0.0373 0.0384
0.0441 0.0677 0.0677 0.0514 0.0514 0.0577 0.0564 0.0546 0.0615 0.0620
free energy = -0.560021851855E+02 energy without entropy= -0.550425964564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9692391E-04 (-0.4277900E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7850323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4479
3.2708 2.4255 1.4693 1.4693 0.8548 0.8548 0.8550 0.8550 0.7740 0.7740
0.5005 0.5005 0.3242 0.3242 0.3454 0.3454 0.2673 0.2374 0.2109 0.2109
0.1597 0.1372 0.0858 0.0858 0.0967 0.0967 0.0751 0.0751 0.0341 0.0373
0.0384 0.0441 0.0677 0.0677 0.0514 0.0514 0.0577 0.0564 0.0546 0.0615
0.0620
free energy = -0.560020882616E+02 energy without entropy= -0.550471552659E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2165809E-03 (-0.6119929E-05)
number of electron 87.9999973 magnetization
augmentation part 1.7858875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
3.4989 2.4701 1.5621 1.5621 1.0200 1.0200 0.8557 0.8557 0.7966 0.7966
0.6402 0.6402 0.4025 0.4025 0.3242 0.3242 0.3365 0.2731 0.2373 0.2109
0.2109 0.1597 0.1372 0.0858 0.0858 0.0967 0.0967 0.0751 0.0751 0.0341
0.0373 0.0384 0.0441 0.0677 0.0677 0.0514 0.0514 0.0577 0.0564 0.0546
0.0615 0.0620
free energy = -0.560023048425E+02 energy without entropy= -0.550487627969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1951616E-03 (-0.5364990E-05)
number of electron 87.9999973 magnetization
augmentation part 1.7804344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
3.7318 2.5131 1.8153 1.8153 1.0615 1.0615 0.8553 0.8553 0.7483 0.7091
0.7091 0.6302 0.4739 0.4739 0.3242 0.3242 0.3652 0.3362 0.2705 0.2373
0.2109 0.2109 0.1597 0.1372 0.0858 0.0858 0.0967 0.0967 0.0751 0.0751
0.0341 0.0373 0.0384 0.0441 0.0677 0.0677 0.0514 0.0514 0.0577 0.0564
0.0546 0.0615 0.0620
free energy = -0.560025000041E+02 energy without entropy= -0.550467386664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1318254E-03 (-0.1737530E-04)
number of electron 87.9999973 magnetization
augmentation part 1.7899047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
3.7691 2.5566 1.8981 1.8981 1.2046 1.2046 0.8553 0.8553 0.7801 0.7801
0.7179 0.7179 0.6741 0.4373 0.4373 0.3242 0.3242 0.3482 0.3482 0.2721
0.2373 0.2109 0.2109 0.1597 0.1372 0.0858 0.0858 0.0967 0.0967 0.0751
0.0751 0.0341 0.0373 0.0384 0.0441 0.0677 0.0677 0.0514 0.0514 0.0577
0.0564 0.0546 0.0615 0.0620
free energy = -0.560026318295E+02 energy without entropy= -0.550511278533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.8190067E-04 (-0.9012907E-05)
number of electron 87.9999973 magnetization
augmentation part 1.7880844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5492
4.2197 2.5112 1.9541 1.9541 1.9565 1.0715 1.0715 0.7814 0.7814 0.6651
0.6651 0.4921 0.4921 0.4194 0.4194 0.3661 0.3270 0.2906 0.2351 0.1776
0.1440 0.0136 0.0190 0.0824 0.0824 0.0317 0.0305 0.0408 0.0408 0.0475
0.0475 0.0658 0.0643 0.0634 0.0634 0.0615 0.0582 0.0529 0.0529 0.0559
free energy = -0.560027137302E+02 energy without entropy= -0.550487208662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1268828E-03 (-0.4270167E-05)
number of electron 87.9999973 magnetization
augmentation part 1.7864902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
4.7855 2.5691 1.9518 1.8038 1.8038 1.1878 1.1090 1.1090 0.8527 0.7267
0.7267 0.5194 0.5194 0.4913 0.4466 0.4466 0.3507 0.2983 0.2584 0.2584
0.1798 0.1441 0.0138 0.0172 0.0829 0.0829 0.0311 0.0311 0.0426 0.0426
0.0462 0.0462 0.0658 0.0643 0.0631 0.0631 0.0613 0.0573 0.0573 0.0533
0.0533
free energy = -0.560028406130E+02 energy without entropy= -0.550464423448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5895498E-04 (-0.1156495E-05)
number of electron 87.9999973 magnetization
augmentation part 1.7869124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
5.0180 2.5796 2.1356 1.6665 1.6665 1.5905 1.5905 0.9360 0.9360 0.7499
0.7499 0.5578 0.5578 0.4865 0.4635 0.4635 0.3518 0.3518 0.2987 0.2987
0.2421 0.1767 0.1441 0.0131 0.0186 0.0827 0.0827 0.0309 0.0309 0.0450
0.0450 0.0442 0.0442 0.0635 0.0635 0.0642 0.0650 0.0614 0.0574 0.0574
0.0533 0.0533
free energy = -0.560028995680E+02 energy without entropy= -0.550471267050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3423394E-04 (-0.4986421E-06)
number of electron 87.9999973 magnetization
augmentation part 1.7866598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
5.2082 2.6836 2.6836 1.8773 1.8773 1.7204 1.7204 0.9315 0.9315 0.7560
0.7560 0.6274 0.6274 0.4764 0.4688 0.4688 0.3769 0.3769 0.3491 0.3208
0.2880 0.2364 0.1759 0.1440 0.0134 0.0182 0.0832 0.0832 0.0286 0.0322
0.0419 0.0419 0.0660 0.0649 0.0649 0.0469 0.0633 0.0616 0.0506 0.0506
0.0576 0.0539 0.0559
free energy = -0.560029338020E+02 energy without entropy= -0.550473844768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2410764E-04 (-0.4698746E-06)
number of electron 87.9999973 magnetization
augmentation part 1.7864006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
5.6646 3.1324 2.6543 1.9632 1.9632 1.9039 1.4407 0.9341 0.9341 0.7499
0.7499 0.7088 0.7088 0.5167 0.5167 0.5221 0.4284 0.4284 0.3584 0.3476
0.3272 0.2876 0.2317 0.1737 0.1440 0.0139 0.0181 0.0814 0.0814 0.0291
0.0315 0.0428 0.0428 0.0456 0.0683 0.0507 0.0507 0.0643 0.0643 0.0634
0.0616 0.0539 0.0577 0.0559
free energy = -0.560029579096E+02 energy without entropy= -0.550476074731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1401157E-04 (-0.2233703E-06)
number of electron 87.9999973 magnetization
augmentation part 1.7866087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
6.0365 3.0434 2.5268 1.7150 1.7150 1.3767 1.3767 0.8892 0.8892 0.6908
0.6908 0.5470 0.4751 0.4751 0.3571 0.3451 0.3078 0.2851 0.2371 0.2045
0.1576 0.1162 0.1162 0.0142 0.0286 0.0286 0.0231 0.0273 0.0825 0.0366
0.0506 0.0506 0.0637 0.0637 0.0650 0.0622 0.0592 0.0495 0.0555 0.0523
free energy = -0.560029719212E+02 energy without entropy= -0.550477628273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3678656E-05 (-0.1575107E-06)
number of electron 87.9999973 magnetization
augmentation part 1.7866087 magnetization
free energy = -0.560029755998E+02 energy without entropy= -0.550476793237E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1170 2 -97.3573 3 -62.9294 4 -62.0486 5 -62.7692
6 -61.4409 7 -60.7652 8 -62.6092 9 -62.8566 10 -60.5969
11 -80.1559 12 -80.1432 13 -80.0556 14 -80.0614 15 -41.3258
16 -41.7750 17 -41.4902 18 -41.8218 19 -42.2459 20 -41.8773
21 -41.7365 22 -41.1025 23 -42.1929 24 -41.6956 25 -41.7203
26 -44.2836 27 -42.5452 28 -41.6165 29 -42.1490 30 -41.7165
31 -41.5563 32 -41.5751 33 -41.3294 34 -41.7116 35 -41.9557
36 -42.2729 37 -41.9611 38 -43.3691
E-fermi : -5.7808 XC(G=0): -2.0519 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4311 2.00000
2 -20.7360 2.00000
3 -20.7288 2.00000
4 -20.7078 2.00000
5 -16.4906 2.00000
6 -16.3435 2.00000
7 -16.2020 2.00000
8 -14.4637 2.00000
9 -14.4133 2.00000
10 -14.2353 2.00000
11 -13.6511 2.00000
12 -12.7353 2.00000
13 -12.7320 2.00000
14 -10.6934 2.00000
15 -10.3090 2.00000
16 -10.1986 2.00000
17 -8.7665 2.00000
18 -8.0588 2.00000
19 -7.4757 2.00000
20 -7.4492 2.00000
21 -6.8094 2.00000
22 -6.6009 2.00000
23 -6.5341 2.00000
24 -6.5201 2.00000
25 -6.4750 2.00001
26 -6.3580 2.00035
27 -6.1497 2.02556
28 -6.0360 2.07016
29 -5.9801 2.04952
30 -5.9779 2.04711
31 -5.9531 2.00842
32 -5.9043 1.85561
33 -5.8754 1.70998
34 -5.8752 1.70893
35 -5.8706 1.68195
36 -5.8578 1.60118
37 -5.8528 1.56760
38 -5.8502 1.55020
39 -5.8168 1.29959
40 -5.8141 1.27777
41 -5.7888 1.06779
42 -5.7796 0.99025
43 -5.7727 0.93183
44 -5.7708 0.91568
45 -5.7615 0.83800
46 -5.7586 0.81376
47 -5.7448 0.70081
48 -5.7426 0.68319
49 -5.7387 0.65238
50 -5.7272 0.56437
51 -5.7257 0.55267
52 -5.7238 0.53918
53 -5.7101 0.44153
54 -5.7023 0.38933
55 -5.7010 0.38050
56 -5.6958 0.34790
57 -5.6949 0.34235
58 -5.6865 0.29216
59 -5.6775 0.24228
60 -5.6236 0.02726
61 -5.6057 -0.01378
62 -5.5324 -0.07083
63 -5.4753 -0.05284
64 -5.4123 -0.02571
65 -5.3050 -0.00391
66 -5.1633 -0.00011
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.988 27.897 0.000 0.000 0.000 0.000 0.001 0.000
27.897 38.939 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.207 0.001 0.000
0.000 0.000 0.001 4.399 0.000 0.001 8.209 0.001
0.000 0.000 0.000 0.000 4.398 0.000 0.001 8.207
0.000 0.001 8.207 0.001 0.000 15.326 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.330 0.001
0.000 0.000 0.000 0.001 8.207 0.001 0.001 15.326
total augmentation occupancy for first ion, spin component: 1
1.487 0.199 -0.015 -0.016 -0.005 0.003 0.005 0.001
0.199 0.028 0.004 -0.001 0.000 0.001 0.001 0.000
-0.015 0.004 0.488 -0.034 -0.015 0.031 -0.002 -0.001
-0.016 -0.001 -0.034 0.420 -0.021 -0.002 0.028 -0.001
-0.005 0.000 -0.015 -0.021 0.486 -0.001 -0.001 0.032
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -49.13139 -170.08957 -106.47427 -129.44994 -98.39648 -126.28339
Hartree 907.08084 790.03857 849.25101 -80.92388 -86.93116 -85.25176
E(xc) -291.44199 -291.81198 -291.64849 -0.52130 -0.12140 -0.26611
Local -1726.96100 -1493.02986 -1622.35485 200.61783 175.87111 205.02538
n-local -8.47924 -11.38172 -9.32110 -0.64484 -2.18873 0.20608
augment 10.95930 10.77172 11.36587 0.32771 0.59230 0.74542
Kinetic 1118.46786 1140.17343 1127.84307 18.18106 13.08177 12.52497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.5993366 -19.4231107 -35.4324658 7.5866346 1.9074147 6.7005891
in kB -10.8751708 -6.2867207 -11.4685037 2.4555826 0.6173771 2.1687943
external PRESSURE = -9.5434651 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.227E+01 -.111E+01 0.169E+02 -.235E+01 0.976E+00 -.172E+02 0.115E+00 0.191E+00 0.333E+00 0.620E-03 -.848E-04 0.260E-03
-.269E+00 0.102E+02 0.842E+01 -.250E+00 -.111E+02 -.946E+01 0.798E+00 0.144E+01 0.170E+01 -.506E-03 0.750E-03 0.176E-03
-.276E+01 0.207E+02 0.630E+01 0.294E+01 -.219E+02 -.613E+01 -.246E+00 0.135E+01 -.209E+00 0.103E-02 -.917E-04 0.143E-03
0.179E+02 -.167E+02 0.660E+01 -.281E+02 0.301E+02 -.117E+02 0.101E+02 -.134E+02 0.510E+01 -.497E-03 -.444E-03 0.309E-03
-.145E+01 -.173E+02 -.732E+01 0.194E+01 0.193E+02 0.872E+01 -.844E+00 -.345E+01 -.237E+01 -.252E-03 0.245E-03 0.221E-03
0.299E+02 -.548E+02 0.378E+02 -.282E+02 0.758E+02 -.425E+02 0.939E+00 -.162E+02 0.639E+01 0.327E-03 0.664E-03 -.986E-03
0.403E+02 -.129E+02 -.449E+02 -.455E+02 0.131E+02 0.521E+02 0.933E+01 -.577E+00 -.126E+02 0.191E-03 -.113E-05 -.445E-03
0.516E+01 0.863E+01 0.150E+02 -.457E+01 -.833E+01 -.204E+02 -.781E+00 -.149E+00 0.796E+01 -.535E-03 -.125E-02 -.964E-03
0.145E+01 0.127E+01 -.160E+02 0.569E+01 -.164E+01 0.120E+02 -.101E+02 0.612E+00 0.556E+01 -.184E-03 0.896E-04 -.479E-03
-.415E+02 0.328E+01 0.613E+02 0.461E+02 -.640E+01 -.647E+02 -.858E+01 0.438E+01 0.773E+01 -.398E-03 0.126E-03 0.212E-03
-.494E+02 -.104E+02 0.321E+02 0.644E+02 0.445E+01 -.443E+02 -.194E+02 0.719E+01 0.159E+02 -.158E-03 0.386E-03 -.177E-03
-.572E+01 0.698E+02 -.355E+02 0.605E+01 -.707E+02 0.355E+02 -.239E+00 0.141E+01 -.418E+00 -.677E-03 -.297E-03 -.279E-03
-.288E+01 -.271E+01 -.466E+01 0.196E+00 0.401E+01 0.662E+01 0.384E+01 -.170E+01 -.260E+01 0.128E-02 0.128E-03 0.268E-03
-.296E+02 -.905E+01 -.629E+02 0.332E+02 0.844E+01 0.670E+02 -.542E+01 0.112E+01 -.630E+01 0.225E-02 -.297E-03 -.300E-03
0.170E+02 -.367E+00 -.111E+02 -.150E+02 0.181E+00 0.993E+01 0.960E+00 -.643E-01 -.522E+00 0.178E-04 -.131E-04 -.125E-03
-.309E+01 -.918E+00 -.370E+01 0.306E+01 0.899E+00 0.368E+01 0.113E-01 0.139E-01 0.174E-01 0.302E-03 -.481E-04 -.827E-04
0.110E+01 0.132E+01 -.119E+01 -.114E+01 -.134E+01 0.119E+01 0.133E-03 0.160E-01 0.218E-01 0.898E-04 0.161E-03 -.605E-04
-.216E+01 0.187E+01 -.266E+01 0.139E+01 -.140E+01 0.230E+01 -.101E+00 0.710E-01 -.708E-01 -.654E-04 0.320E-04 0.566E-04
0.191E+02 -.870E+01 -.303E+01 -.199E+02 0.904E+01 0.330E+01 0.311E+01 -.147E+01 -.823E+00 0.359E-03 -.530E-03 0.112E-03
0.340E+02 -.198E+02 -.324E+02 -.318E+02 0.189E+02 0.308E+02 0.181E+01 -.603E+00 -.166E+01 -.154E-03 0.120E-03 0.567E-04
-.146E+01 -.684E+01 -.298E+01 0.146E+01 0.681E+01 0.296E+01 -.661E-02 0.865E-02 0.128E-01 -.241E-03 -.111E-04 0.243E-04
0.343E+01 0.807E+01 -.831E+01 -.301E+01 -.688E+01 0.696E+01 0.113E+00 0.272E+00 -.338E+00 -.164E-03 -.227E-03 -.807E-04
-.153E+02 0.104E+01 0.566E+01 0.162E+02 -.146E+01 -.584E+01 -.317E+01 0.121E+01 0.732E+00 0.124E-03 -.750E-03 0.135E-03
0.496E+01 0.756E+01 -.230E+01 -.486E+01 -.745E+01 0.232E+01 -.407E-01 -.173E-01 -.173E-01 0.332E-03 -.190E-03 0.278E-04
0.671E+00 -.452E+01 0.309E+00 -.689E+00 0.462E+01 -.392E+00 -.424E-02 0.106E-01 -.163E-01 -.197E-03 -.341E-04 0.419E-05
0.185E+02 0.434E+02 0.485E+01 -.207E+02 -.567E+02 -.340E+01 0.132E+01 0.786E+01 -.864E+00 0.792E-04 -.570E-04 -.213E-03
-.233E+01 0.132E+01 0.756E+01 0.199E+01 -.852E+00 -.702E+01 0.499E+00 0.229E-01 0.408E-01 -.391E-03 0.185E-03 0.195E-03
0.607E+00 0.591E+00 0.136E+01 -.585E+00 -.705E+00 -.126E+01 0.945E-02 -.440E-02 0.111E-02 -.242E-03 -.111E-03 0.370E-04
0.258E+01 -.104E+02 0.886E+01 -.245E+01 0.946E+01 -.807E+01 0.225E-01 -.151E+00 0.114E+00 -.902E-04 -.127E-03 0.618E-04
-.214E+01 -.166E+01 -.303E+01 0.260E+01 0.935E+00 0.296E+01 0.364E-01 -.159E+00 -.100E+00 -.162E-03 -.450E-04 -.254E-04
0.336E+01 -.580E+00 0.611E+00 -.336E+01 0.571E+00 -.564E+00 0.255E-01 -.367E-03 0.286E-02 -.116E-03 -.818E-04 -.551E-04
-.146E+01 -.130E+01 0.614E+01 0.165E+01 0.111E+01 -.585E+01 0.241E-01 -.127E-01 0.145E-01 0.436E-03 0.178E-03 0.208E-03
-.107E+01 -.961E+00 0.292E+01 0.102E+01 0.953E+00 -.282E+01 -.405E-01 0.190E-01 0.478E-01 -.517E-04 0.264E-03 -.144E-03
0.640E+01 -.432E+01 -.331E+01 -.627E+01 0.428E+01 0.321E+01 -.124E-01 -.129E-01 -.125E-01 -.602E-04 0.934E-04 -.191E-04
-.436E+01 -.513E+01 0.729E+01 0.426E+01 0.525E+01 -.732E+01 -.358E-01 0.173E-01 -.831E-01 0.407E-03 -.243E-04 0.141E-03
0.234E+01 -.347E+01 -.771E+01 -.265E+01 0.400E+01 0.616E+01 -.501E+00 0.642E+00 -.132E+01 -.175E-03 0.118E-03 0.941E-05
-.293E+01 -.904E+01 0.137E+02 0.272E+01 0.839E+01 -.123E+02 -.148E+00 -.655E+00 0.135E+01 -.171E-03 0.105E-03 0.575E-04
-.215E+02 0.307E+02 -.117E+02 0.246E+02 -.347E+02 0.133E+02 -.301E+01 0.402E+01 -.159E+01 -.340E-04 -.171E-03 0.765E-04
-----------------------------------------------------------------------------------------------
0.196E+02 0.671E+01 -.211E+02 -.355E-14 0.924E-13 0.888E-14 -.196E+02 -.670E+01 0.211E+02 0.232E-02 -.123E-02 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.036563 0.054447 0.110456
20.86399 3.49841 6.71462 0.277904 0.521327 0.656900
8.31344 1.97425 10.59418 -0.067411 0.193721 -0.041603
21.92542 7.86280 1.22312 -0.009044 0.034959 -0.017783
1.58446 14.23192 7.12849 -0.358124 -1.484346 -0.970046
4.63022 11.96266 12.46008 2.629406 4.861364 1.715160
17.35544 6.92423 9.38731 4.076829 -0.437756 -5.395092
1.08990 11.75538 5.61671 -0.193377 0.148261 2.577774
11.98387 4.85783 2.91923 -2.951796 0.237997 1.658710
18.37620 6.76293 8.08854 -4.007012 1.262555 4.353675
15.48618 5.35585 13.22421 -4.392001 1.260445 3.662939
14.84098 3.02210 0.02159 0.084538 0.541872 -0.352516
9.12734 8.21013 12.40411 1.157910 -0.399388 -0.634909
6.11028 11.44502 14.36754 -1.831954 0.505563 -2.231961
10.42002 4.98004 3.79888 2.972699 -0.249876 -1.684307
9.89488 13.80810 1.04384 -0.010383 -0.004650 -0.005745
6.04207 3.78722 2.17189 -0.035227 -0.006933 0.022628
2.37011 3.73758 10.11689 -0.871810 0.539378 -0.432631
7.71553 4.49476 10.79930 2.271973 -1.131487 -0.555377
14.51674 5.72089 14.05084 4.030019 -1.582330 -3.261863
16.70472 9.47897 14.67570 -0.007531 -0.024653 -0.012258
0.57998 10.37740 7.34963 0.528092 1.462442 -1.685345
8.50122 4.13979 10.60533 -2.254705 0.796390 0.545752
5.22315 7.64097 13.56122 0.057221 0.093803 0.008890
15.87653 11.45357 9.71333 -0.023513 0.109796 -0.099685
4.45374 10.98659 12.55177 -0.919272 -5.407140 0.588307
11.32982 7.33114 11.71394 0.159145 0.486230 0.578263
15.15312 14.46946 7.23229 0.029779 -0.118452 0.096478
17.90687 8.94444 6.55951 0.154321 -1.114026 0.901937
0.45329 4.94419 9.19319 0.502315 -0.881149 -0.168523
0.53657 9.68756 12.02455 0.019465 -0.009249 0.049242
7.03855 13.59954 8.97080 0.208523 -0.208235 0.298556
2.30821 2.02350 3.77240 -0.088103 0.011365 0.146728
2.28779 12.64652 0.46592 0.115744 -0.058287 -0.106496
8.20189 11.07298 10.64565 -0.135386 0.131817 -0.118457
13.17397 6.78351 12.82942 -0.812477 1.164991 -2.869922
12.77960 7.27265 11.82259 -0.352833 -1.302691 2.709761
0.57735 6.99291 1.56823 0.009512 0.001924 -0.037637
-----------------------------------------------------------------------------------
total drift: 0.030676 0.008304 0.002977
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.0029755998 eV
energy without entropy= -55.0476793237 energy(sigma->0) = -55.68454351
d Force = 0.7884361E+01[ 0.663E+01, 0.914E+01] d Energy = 0.8466719E+01-0.582E+00
d Force =-0.9445381E+02[-0.116E+03,-0.727E+02] d Ewald =-0.9232261E+02-0.213E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.144E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2702
eigenvalue spectrum of G is 0.2702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3691098E+01 (-0.8757772E+01)
number of electron 87.9999988 magnetization
augmentation part 1.9712059 magnetization
free energy = -0.596940702144E+02 energy without entropy= -0.587247640507E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1953376E+02 (-0.7614646E+01)
number of electron 87.9999980 magnetization
augmentation part 0.8489465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1103
0.1103
free energy = -0.792278325428E+02 energy without entropy= -0.788817157876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9917864E+01 (-0.2178579E+01)
number of electron 87.9999959 magnetization
augmentation part 1.0100955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1015
0.1015 0.1015
free energy = -0.693099683235E+02 energy without entropy= -0.692091193798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.7283058E+01 (-0.2644460E+01)
number of electron 87.9999994 magnetization
augmentation part 1.9341161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1123
0.1778 0.0796 0.0796
free energy = -0.620269105003E+02 energy without entropy= -0.616257040159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1288931E+01 (-0.1279706E+01)
number of electron 87.9999984 magnetization
augmentation part 2.7156901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1041
0.1997 0.0791 0.0791 0.0586
free energy = -0.607379797444E+02 energy without entropy= -0.604964542913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5696691E+00 (-0.5363247E+00)
number of electron 87.9999989 magnetization
augmentation part 1.3058348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1071
0.2364 0.1116 0.0756 0.0756 0.0364
free energy = -0.601683106316E+02 energy without entropy= -0.596099694370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6506717E+00 (-0.2489449E+00)
number of electron 87.9999983 magnetization
augmentation part 1.7542862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1050
0.2591 0.1081 0.1081 0.0621 0.0621 0.0302
free energy = -0.595176389036E+02 energy without entropy= -0.588560299176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1670353E+00 (-0.2161473E+00)
number of electron 87.9999981 magnetization
augmentation part 2.2217970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1138
0.2171 0.2171 0.1619 0.0672 0.0672 0.0370 0.0293
free energy = -0.593506036247E+02 energy without entropy= -0.589053183513E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1643076E+00 (-0.9194573E-01)
number of electron 87.9999997 magnetization
augmentation part 1.9881216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1209
0.2790 0.2790 0.1335 0.0820 0.0627 0.0627 0.0397 0.0288
free energy = -0.591862960655E+02 energy without entropy= -0.585223050541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8302208E-01 (-0.2212133E+00)
number of electron 87.9999971 magnetization
augmentation part 1.9115205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1248
0.2868 0.2868 0.1707 0.1317 0.0677 0.0677 0.0467 0.0368 0.0282
free energy = -0.592693181414E+02 energy without entropy= -0.584710398368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8346434E-02 (-0.1667749E+00)
number of electron 87.9999987 magnetization
augmentation part 1.8597851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1510
0.3822 0.3822 0.2991 0.1457 0.0668 0.0668 0.0614 0.0286 0.0388 0.0388
free energy = -0.592776645751E+02 energy without entropy= -0.586767059016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3068994E-01 (-0.1386580E+00)
number of electron 87.9999982 magnetization
augmentation part 1.9336951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1692
0.4950 0.4950 0.3488 0.1526 0.0831 0.0670 0.0670 0.0443 0.0443 0.0286
0.0351
free energy = -0.593083545151E+02 energy without entropy= -0.586221928419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4395286E-01 (-0.1142792E+00)
number of electron 87.9999974 magnetization
augmentation part 1.8346119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1694
0.5359 0.5359 0.3719 0.1425 0.1131 0.0675 0.0675 0.0483 0.0483 0.0286
0.0352 0.0383
free energy = -0.592644016590E+02 energy without entropy= -0.584980663108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1148672E+00 (-0.6304417E-01)
number of electron 87.9999988 magnetization
augmentation part 1.9867069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
0.7662 0.4562 0.4562 0.1762 0.1762 0.0682 0.0682 0.0736 0.0503 0.0286
0.0393 0.0393 0.0360
free energy = -0.591495344828E+02 energy without entropy= -0.583424732968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.8369351E-02 (-0.5468205E-01)
number of electron 87.9999985 magnetization
augmentation part 1.9935722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2009
1.0155 0.4636 0.4636 0.1991 0.1991 0.0679 0.0679 0.0772 0.0693 0.0286
0.0461 0.0436 0.0354 0.0354
free energy = -0.591579038335E+02 energy without entropy= -0.583271695363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4643037E-01 (-0.2843387E-01)
number of electron 87.9999986 magnetization
augmentation part 1.7432073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2278
1.3140 0.5092 0.4017 0.4017 0.1628 0.1628 0.0797 0.0679 0.0679 0.0617
0.0440 0.0440 0.0286 0.0356 0.0356
free energy = -0.591114734609E+02 energy without entropy= -0.582158173486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8459676E-01 (-0.6216149E-01)
number of electron 87.9999981 magnetization
augmentation part 1.6158366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
1.3873 0.5694 0.4203 0.4203 0.1712 0.1712 0.0818 0.0679 0.0679 0.0632
0.0509 0.0286 0.0440 0.0440 0.0355 0.0355
free energy = -0.591960702165E+02 energy without entropy= -0.582221312104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7032534E-01 (-0.1998461E-01)
number of electron 87.9999985 magnetization
augmentation part 1.5693679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2281
1.3804 0.5891 0.4578 0.4578 0.1844 0.1844 0.1089 0.0678 0.0678 0.0773
0.0614 0.0545 0.0436 0.0436 0.0286 0.0355 0.0355
free energy = -0.591257448722E+02 energy without entropy= -0.580660602076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3005998E-01 (-0.9709318E-02)
number of electron 87.9999984 magnetization
augmentation part 1.7262764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2384
1.3884 0.7446 0.4788 0.4788 0.2666 0.1756 0.1756 0.0821 0.0678 0.0678
0.0690 0.0609 0.0286 0.0487 0.0432 0.0432 0.0355 0.0355
free energy = -0.590956848938E+02 energy without entropy= -0.581037341451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4241849E-02 (-0.2720130E-01)
number of electron 87.9999986 magnetization
augmentation part 1.8653305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.6361 0.7865 0.4708 0.4708 0.2279 0.2279 0.1681 0.1681 0.0678 0.0678
0.0779 0.0666 0.0286 0.0577 0.0355 0.0355 0.0431 0.0431 0.0472
free energy = -0.590999267426E+02 energy without entropy= -0.581833184200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1678755E-01 (-0.9721990E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8216601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
1.9346 0.7690 0.4660 0.4660 0.4286 0.1954 0.1954 0.1648 0.0678 0.0678
0.0878 0.0773 0.0641 0.0558 0.0286 0.0355 0.0355 0.0431 0.0431 0.0469
free energy = -0.591167142913E+02 energy without entropy= -0.581876008073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1122656E-02 (-0.6983149E-02)
number of electron 87.9999986 magnetization
augmentation part 1.9001994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
2.0613 0.6954 0.6567 0.4409 0.4409 0.2046 0.2046 0.1566 0.1566 0.0678
0.0678 0.0790 0.0678 0.0625 0.0286 0.0557 0.0355 0.0355 0.0431 0.0431
0.0467
free energy = -0.591155916358E+02 energy without entropy= -0.581992990768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7940218E-02 (-0.5916509E-02)
number of electron 87.9999986 magnetization
augmentation part 1.9403609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2753
2.1347 0.7044 0.7044 0.4590 0.4590 0.2722 0.2722 0.1710 0.1710 0.0678
0.0678 0.0802 0.0762 0.0678 0.0613 0.0286 0.0553 0.0355 0.0355 0.0431
0.0431 0.0468
free energy = -0.591235318538E+02 energy without entropy= -0.582471159888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1865369E-01 (-0.2496586E-02)
number of electron 87.9999986 magnetization
augmentation part 1.8777278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2745
2.1853 0.7085 0.7085 0.4776 0.4776 0.2998 0.2998 0.1757 0.1757 0.1016
0.0678 0.0678 0.0794 0.0750 0.0668 0.0286 0.0592 0.0553 0.0355 0.0355
0.0431 0.0431 0.0468
free energy = -0.591048781650E+02 energy without entropy= -0.582036719871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1995998E-03 (-0.2604441E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8106715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2838
2.2930 0.7839 0.7839 0.4753 0.4753 0.3237 0.3237 0.2129 0.1790 0.1790
0.0879 0.0678 0.0678 0.0778 0.0717 0.0631 0.0286 0.0579 0.0550 0.0355
0.0355 0.0431 0.0431 0.0468
free energy = -0.591050777648E+02 energy without entropy= -0.581531236669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7389100E-02 (-0.1728373E-02)
number of electron 87.9999984 magnetization
augmentation part 1.8103953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2875
2.3742 0.8414 0.8414 0.4851 0.4851 0.3619 0.3619 0.2256 0.1795 0.1795
0.0954 0.0678 0.0678 0.0761 0.0761 0.0652 0.0286 0.0614 0.0355 0.0355
0.0431 0.0431 0.0468 0.0553 0.0532
free energy = -0.591124668651E+02 energy without entropy= -0.581593110388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9620274E-03 (-0.6512935E-03)
number of electron 87.9999985 magnetization
augmentation part 1.8152239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2967
2.4588 0.9259 0.9259 0.4858 0.4858 0.3955 0.3955 0.2646 0.1786 0.1786
0.1814 0.0888 0.0678 0.0678 0.0758 0.0758 0.0286 0.0634 0.0607 0.0355
0.0355 0.0431 0.0431 0.0549 0.0468 0.0512
free energy = -0.591115048377E+02 energy without entropy= -0.581617645741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6966401E-03 (-0.1124647E-03)
number of electron 87.9999985 magnetization
augmentation part 1.8169497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3000
2.4979 0.9807 0.9807 0.4857 0.4857 0.4128 0.4128 0.2772 0.2208 0.1796
0.1796 0.1465 0.0901 0.0678 0.0678 0.0764 0.0750 0.0286 0.0355 0.0355
0.0635 0.0605 0.0431 0.0431 0.0549 0.0468 0.0511
free energy = -0.591122014779E+02 energy without entropy= -0.581668092820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1398637E-04 (-0.9582480E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8175176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2941
2.4962 1.0008 1.0008 0.4860 0.4860 0.4205 0.4205 0.2685 0.2380 0.1797
0.1797 0.1613 0.0905 0.0678 0.0678 0.0760 0.0754 0.0286 0.0355 0.0355
0.0431 0.0431 0.0634 0.0468 0.0605 0.0549 0.0564 0.0511
free energy = -0.591121874915E+02 energy without entropy= -0.581610763180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.7067890E-04 (-0.3033947E-04)
number of electron 87.9999985 magnetization
augmentation part 1.8160881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3080
2.5122 1.0922 1.0922 0.5298 0.5298 0.4845 0.4845 0.2984 0.2984 0.1959
0.1817 0.1817 0.1461 0.0678 0.0678 0.0893 0.0758 0.0758 0.0286 0.0355
0.0355 0.0431 0.0431 0.0664 0.0635 0.0606 0.0468 0.0549 0.0511
free energy = -0.591121168126E+02 energy without entropy= -0.581631702695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2882754E-03 (-0.3476786E-04)
number of electron 87.9999985 magnetization
augmentation part 1.8198434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3094
2.5300 1.1464 1.1464 0.5829 0.5829 0.4801 0.4801 0.3110 0.3110 0.1839
0.1839 0.1871 0.1581 0.0939 0.0939 0.0678 0.0678 0.0758 0.0754 0.0286
0.0355 0.0355 0.0431 0.0431 0.0468 0.0635 0.0549 0.0610 0.0604 0.0511
free energy = -0.591124050880E+02 energy without entropy= -0.581660062273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2562881E-04 (-0.3460214E-04)
number of electron 87.9999985 magnetization
augmentation part 1.8225363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3236
2.5490 1.6591 0.9675 0.6585 0.6585 0.4812 0.4812 0.3445 0.3445 0.2133
0.2133 0.1778 0.1778 0.1405 0.0900 0.0678 0.0678 0.0757 0.0757 0.0286
0.0355 0.0355 0.0431 0.0431 0.0468 0.0672 0.0636 0.0511 0.0549 0.0605
0.0593
free energy = -0.591124307168E+02 energy without entropy= -0.581662651549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1571283E-04 (-0.1924742E-04)
number of electron 87.9999985 magnetization
augmentation part 1.8176731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
2.5759 1.7512 0.8252 0.8252 0.6388 0.4834 0.4834 0.4037 0.4037 0.2753
0.2753 0.1906 0.1799 0.1799 0.1428 0.0898 0.0678 0.0678 0.0757 0.0757
0.0286 0.0355 0.0355 0.0431 0.0431 0.0681 0.0468 0.0635 0.0511 0.0549
0.0606 0.0586
free energy = -0.591124464296E+02 energy without entropy= -0.581661373425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.8620362E-04 (-0.7466846E-05)
number of electron 87.9999985 magnetization
augmentation part 1.8142618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
2.5864 1.7866 0.8896 0.8896 0.5475 0.4835 0.4835 0.4324 0.4324 0.2831
0.2831 0.1921 0.1799 0.1799 0.1429 0.0678 0.0678 0.0898 0.0286 0.0758
0.0758 0.0355 0.0355 0.0431 0.0431 0.0715 0.0468 0.0665 0.0636 0.0511
0.0549 0.0606 0.0589
free energy = -0.591125326332E+02 energy without entropy= -0.581625137526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9947383E-04 (-0.1304989E-05)
number of electron 87.9999985 magnetization
augmentation part 1.8140891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3530
2.6616 2.0511 0.9676 0.9676 0.7981 0.4837 0.4837 0.4868 0.4868 0.3215
0.3215 0.2542 0.1921 0.1796 0.1796 0.1425 0.0678 0.0678 0.0898 0.0286
0.0757 0.0757 0.0355 0.0355 0.0431 0.0431 0.0680 0.0468 0.0635 0.0511
0.0549 0.0606 0.0589 0.0578
free energy = -0.591126321071E+02 energy without entropy= -0.581620039887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1593452E-03 (-0.2651876E-05)
number of electron 87.9999985 magnetization
augmentation part 1.8156389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
2.7451 2.2652 1.0445 0.9524 0.9524 0.4841 0.4841 0.4699 0.4699 0.4158
0.3196 0.3196 0.2480 0.1935 0.1797 0.1797 0.1425 0.0898 0.0678 0.0678
0.0757 0.0757 0.0286 0.0355 0.0355 0.0431 0.0431 0.0468 0.0680 0.0635
0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591127914523E+02 energy without entropy= -0.581617563904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.7437192E-04 (-0.1520321E-05)
number of electron 87.9999985 magnetization
augmentation part 1.8139485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4190
3.3932 2.5040 1.3592 0.9578 0.9578 0.9638 0.4840 0.4840 0.4942 0.4942
0.3589 0.3302 0.3302 0.2525 0.1928 0.1797 0.1797 0.1425 0.0898 0.0678
0.0678 0.0757 0.0757 0.0286 0.0355 0.0355 0.0431 0.0431 0.0468 0.0680
0.0635 0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591128658242E+02 energy without entropy= -0.581617449708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1292479E-03 (-0.3079109E-05)
number of electron 87.9999985 magnetization
augmentation part 1.8148003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
4.0067 2.5514 1.6189 1.0656 0.9392 0.9392 0.4841 0.4841 0.4941 0.4941
0.4536 0.3922 0.3244 0.3244 0.2519 0.1929 0.1797 0.1797 0.1425 0.0678
0.0678 0.0898 0.0286 0.0757 0.0757 0.0355 0.0355 0.0431 0.0431 0.0468
0.0680 0.0635 0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591129950721E+02 energy without entropy= -0.581624440088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 39) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4012015E-04 (-0.4911773E-06)
number of electron 87.9999985 magnetization
augmentation part 1.8150415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
4.2350 2.5657 1.6169 1.1627 0.9508 0.9508 0.5840 0.5840 0.4840 0.4840
0.4861 0.4861 0.3418 0.3301 0.3301 0.2523 0.1929 0.1797 0.1797 0.1425
0.0678 0.0678 0.0898 0.0286 0.0757 0.0757 0.0355 0.0355 0.0431 0.0431
0.0468 0.0680 0.0635 0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591130351923E+02 energy without entropy= -0.581625626163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 40) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2160894E-04 (-0.2981887E-06)
number of electron 87.9999985 magnetization
augmentation part 1.8151133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4865
4.4822 2.5753 1.6843 1.3190 0.9870 0.9870 0.7917 0.7917 0.4841 0.4841
0.4911 0.4911 0.4135 0.3696 0.3262 0.3262 0.2521 0.1929 0.1797 0.1797
0.1425 0.0678 0.0678 0.0898 0.0286 0.0757 0.0757 0.0355 0.0355 0.0431
0.0431 0.0468 0.0680 0.0635 0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591130568012E+02 energy without entropy= -0.581625219310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 41) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2055813E-04 (-0.2166213E-06)
number of electron 87.9999985 magnetization
augmentation part 1.8148478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
4.5750 2.5673 2.0478 1.2628 1.2628 0.9997 0.9997 0.7424 0.4841 0.4841
0.5429 0.4911 0.4911 0.4561 0.3506 0.3278 0.3278 0.2522 0.1929 0.1797
0.1797 0.1425 0.0678 0.0678 0.0898 0.0286 0.0757 0.0757 0.0355 0.0355
0.0431 0.0431 0.0468 0.0680 0.0635 0.0511 0.0549 0.0606 0.0587 0.0579
free energy = -0.591130773594E+02 energy without entropy= -0.581624854079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 42) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1316032E-04 (-0.3280777E-06)
number of electron 87.9999985 magnetization
augmentation part 1.8154025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
5.1113 2.7411 2.3587 1.2488 1.2488 1.1662 1.1662 0.8693 0.8049 0.4840
0.4840 0.4902 0.4902 0.4689 0.4268 0.3495 0.3275 0.3275 0.2522 0.1929
0.1797 0.1797 0.1425 0.0678 0.0678 0.0898 0.0286 0.0757 0.0757 0.0355
0.0355 0.0431 0.0431 0.0468 0.0680 0.0635 0.0511 0.0549 0.0606 0.0587
0.0579
free energy = -0.591130905197E+02 energy without entropy= -0.581625505096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 43) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9231384E-05 (-0.1661504E-06)
number of electron 87.9999985 magnetization
augmentation part 1.8154025 magnetization
free energy = -0.591130997511E+02 energy without entropy= -0.581627639893E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1308 2 -97.3710 3 -62.9441 4 -62.0668 5 -62.7792
6 -61.5673 7 -60.1276 8 -62.5871 9 -62.8194 10 -60.0753
11 -80.0538 12 -80.1733 13 -80.0761 14 -80.0808 15 -41.3934
16 -41.7861 17 -41.4985 18 -41.8500 19 -42.3750 20 -42.0757
21 -41.7644 22 -41.1053 23 -42.3397 24 -41.7143 25 -41.7552
26 -42.7013 27 -42.6097 28 -41.6403 29 -42.2740 30 -41.7472
31 -41.5907 32 -41.5858 33 -41.3429 34 -41.7309 35 -41.9729
36 -42.2345 37 -41.9471 38 -43.3812
E-fermi : -5.7952 XC(G=0): -2.0454 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.7750 2.00000
2 -20.7596 2.00000
3 -20.7588 2.00000
4 -20.7260 2.00000
5 -16.7868 2.00000
6 -16.3569 2.00000
7 -15.6179 2.00000
8 -14.5146 2.00000
9 -14.4842 2.00000
10 -14.2595 2.00000
11 -13.6333 2.00000
12 -12.7465 2.00000
13 -12.7450 2.00000
14 -10.9114 2.00000
15 -10.4867 2.00000
16 -9.4532 2.00000
17 -9.0448 2.00000
18 -8.0729 2.00000
19 -7.5924 2.00000
20 -7.4740 2.00000
21 -6.8470 2.00000
22 -6.6512 2.00000
23 -6.5856 2.00000
24 -6.5823 2.00000
25 -6.5361 2.00000
26 -6.4084 2.00013
27 -6.1681 2.02416
28 -6.0075 2.06076
29 -6.0030 2.05738
30 -5.9996 2.05444
31 -5.9549 1.97909
32 -5.9152 1.83993
33 -5.9014 1.77304
34 -5.8868 1.69229
35 -5.8852 1.68260
36 -5.8776 1.63565
37 -5.8707 1.59094
38 -5.8644 1.54839
39 -5.8322 1.30675
40 -5.8286 1.27768
41 -5.8026 1.06228
42 -5.7938 0.98748
43 -5.7856 0.91878
44 -5.7836 0.90137
45 -5.7750 0.82997
46 -5.7729 0.81250
47 -5.7598 0.70499
48 -5.7564 0.67816
49 -5.7509 0.63494
50 -5.7421 0.56737
51 -5.7401 0.55235
52 -5.7390 0.54388
53 -5.7239 0.43672
54 -5.7170 0.39086
55 -5.7153 0.37956
56 -5.7103 0.34813
57 -5.7086 0.33778
58 -5.7003 0.28846
59 -5.6900 0.23191
60 -5.6432 0.04155
61 -5.6184 -0.01710
62 -5.5281 -0.06767
63 -5.4896 -0.05277
64 -5.4449 -0.03271
65 -5.2883 -0.00198
66 -5.1335 -0.00003
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.990 27.899 0.000 0.000 0.000 0.000 0.001 0.000
27.899 38.943 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.208 0.001 0.000
0.000 0.000 0.001 4.399 0.000 0.001 8.210 0.001
0.000 0.000 0.000 0.000 4.398 0.000 0.001 8.208
0.000 0.001 8.208 0.001 0.000 15.327 0.002 0.001
0.001 0.001 0.001 8.210 0.001 0.002 15.331 0.001
0.000 0.000 0.000 0.001 8.208 0.001 0.001 15.327
total augmentation occupancy for first ion, spin component: 1
1.488 0.199 -0.015 -0.017 -0.004 0.003 0.005 0.001
0.199 0.028 0.004 -0.001 0.000 0.001 0.001 0.000
-0.015 0.004 0.488 -0.032 -0.015 0.031 -0.002 -0.001
-0.017 -0.001 -0.032 0.420 -0.022 -0.002 0.028 -0.001
-0.004 0.000 -0.015 -0.022 0.486 -0.001 -0.001 0.032
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -38.15655 -168.41122 -95.53376 -134.80535 -99.14366 -132.66552
Hartree 914.83303 803.59650 853.66610 -81.42016 -89.41800 -81.66893
E(xc) -292.16622 -292.55320 -292.37557 -0.51499 -0.11760 -0.28268
Local -1744.86694 -1513.85657 -1634.24540 204.28344 179.33653 202.71668
n-local -11.20900 -12.74108 -11.08976 -0.61108 -2.54640 -0.10407
augment 11.09518 10.70790 11.42279 0.32666 0.62506 0.68159
Kinetic 1123.14582 1143.13523 1128.44197 18.86394 14.37122 16.31578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.4183809 -24.2161544 -33.8073329 6.1224647 3.1071611 4.9928529
in kB -10.1692561 -7.8380957 -10.9424934 1.9816715 1.0057016 1.6160476
external PRESSURE = -9.6499484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E+01 -.115E+01 0.170E+02 -.244E+01 0.101E+01 -.172E+02 0.114E+00 0.198E+00 0.339E+00 -.404E-03 -.475E-03 0.508E-03
-.225E+00 0.101E+02 0.842E+01 -.281E+00 -.110E+02 -.950E+01 0.779E+00 0.143E+01 0.174E+01 0.237E-02 -.303E-03 -.314E-03
-.287E+01 0.209E+02 0.638E+01 0.306E+01 -.219E+02 -.622E+01 -.258E+00 0.117E+01 -.206E+00 -.162E-02 0.320E-03 -.528E-03
0.179E+02 -.167E+02 0.658E+01 -.281E+02 0.301E+02 -.117E+02 0.101E+02 -.134E+02 0.509E+01 0.221E-02 -.101E-03 0.676E-03
-.154E+01 -.180E+02 -.746E+01 0.205E+01 0.201E+02 0.888E+01 -.888E+00 -.365E+01 -.241E+01 0.104E-02 0.660E-03 0.809E-03
0.320E+02 -.490E+02 0.383E+02 -.308E+02 0.656E+02 -.422E+02 0.657E+00 -.169E+02 0.624E+01 0.113E-02 -.537E-04 0.471E-03
0.518E+02 -.139E+02 -.603E+02 -.568E+02 0.139E+02 0.673E+02 0.888E+01 -.370E+00 -.121E+02 -.131E-03 0.125E-02 0.162E-03
0.523E+01 0.906E+01 0.153E+02 -.460E+01 -.871E+01 -.210E+02 -.837E+00 -.204E+00 0.835E+01 0.998E-03 0.489E-03 0.854E-03
0.435E+00 0.147E+01 -.152E+02 0.739E+01 -.191E+01 0.109E+02 -.109E+02 0.686E+00 0.602E+01 -.472E-02 0.197E-02 0.266E-02
-.532E+02 0.507E+01 0.760E+02 0.571E+02 -.797E+01 -.787E+02 -.771E+01 0.420E+01 0.670E+01 0.312E-02 0.420E-03 -.302E-02
-.540E+02 -.104E+02 0.364E+02 0.732E+02 0.289E+01 -.521E+02 -.231E+02 0.854E+01 0.190E+02 0.102E-02 0.113E-01 -.735E-02
-.612E+01 0.713E+02 -.360E+02 0.644E+01 -.722E+02 0.361E+02 -.232E+00 0.149E+01 -.478E+00 -.247E-02 -.106E-02 0.178E-02
-.242E+01 -.310E+01 -.467E+01 -.411E+00 0.444E+01 0.666E+01 0.406E+01 -.176E+01 -.263E+01 -.300E-02 0.148E-03 -.556E-03
-.307E+02 -.756E+01 -.645E+02 0.344E+02 0.667E+01 0.689E+02 -.566E+01 0.153E+01 -.672E+01 -.177E-03 -.676E-03 -.134E-02
0.185E+02 -.494E+00 -.120E+02 -.166E+02 0.313E+00 0.109E+02 0.113E+01 -.776E-01 -.617E+00 0.122E-03 0.162E-03 -.200E-03
-.307E+01 -.882E+00 -.371E+01 0.305E+01 0.864E+00 0.368E+01 0.107E-01 0.138E-01 0.175E-01 -.557E-03 -.233E-03 -.108E-03
0.113E+01 0.131E+01 -.120E+01 -.116E+01 -.133E+01 0.120E+01 0.107E-02 0.162E-01 0.222E-01 -.829E-04 0.159E-03 -.134E-04
-.223E+01 0.190E+01 -.270E+01 0.143E+01 -.142E+01 0.232E+01 -.106E+00 0.737E-01 -.744E-01 0.482E-03 -.194E-03 -.341E-04
0.201E+02 -.936E+01 -.326E+01 -.223E+02 0.104E+02 0.389E+01 0.362E+01 -.172E+01 -.953E+00 0.539E-04 -.109E-02 -.231E-03
0.410E+02 -.228E+02 -.383E+02 -.401E+02 0.223E+02 0.379E+02 0.276E+01 -.971E+00 -.245E+01 -.150E-02 0.272E-02 -.598E-04
-.151E+01 -.685E+01 -.296E+01 0.151E+01 0.682E+01 0.293E+01 -.710E-02 0.933E-02 0.139E-01 0.198E-03 0.362E-03 0.179E-03
0.360E+01 0.861E+01 -.868E+01 -.316E+01 -.736E+01 0.730E+01 0.123E+00 0.300E+00 -.364E+00 0.294E-03 0.194E-04 0.110E-03
-.161E+02 0.164E+01 0.587E+01 0.185E+02 -.266E+01 -.641E+01 -.369E+01 0.146E+01 0.858E+00 -.607E-03 -.153E-02 -.163E-03
0.493E+01 0.755E+01 -.230E+01 -.484E+01 -.744E+01 0.233E+01 -.400E-01 -.190E-01 -.161E-01 0.214E-03 0.819E-04 -.586E-04
0.674E+00 -.453E+01 0.284E+00 -.692E+00 0.462E+01 -.367E+00 -.539E-02 0.137E-01 -.167E-01 -.594E-04 0.301E-04 -.108E-03
0.185E+02 0.392E+02 0.617E+01 -.195E+02 -.450E+02 -.559E+01 0.993E+00 0.550E+01 -.520E+00 0.302E-03 0.187E-04 0.125E-03
-.261E+01 0.123E+01 0.775E+01 0.208E+01 -.753E+00 -.719E+01 0.453E+00 0.199E-01 0.518E-01 -.137E-02 0.389E-03 -.523E-04
0.596E+00 0.578E+00 0.136E+01 -.575E+00 -.692E+00 -.126E+01 0.907E-02 -.570E-02 0.910E-03 -.220E-03 -.211E-03 -.150E-04
0.246E+01 -.106E+02 0.918E+01 -.233E+01 0.959E+01 -.836E+01 0.256E-01 -.149E+00 0.108E+00 0.291E-03 0.295E-03 -.295E-03
-.208E+01 -.170E+01 -.301E+01 0.257E+01 0.969E+00 0.296E+01 0.440E-01 -.164E+00 -.100E+00 0.478E-03 -.122E-03 -.191E-03
0.333E+01 -.588E+00 0.601E+00 -.333E+01 0.579E+00 -.555E+00 0.253E-01 0.129E-03 0.337E-02 0.469E-03 0.121E-03 0.118E-03
-.146E+01 -.131E+01 0.619E+01 0.165E+01 0.111E+01 -.591E+01 0.232E-01 -.130E-01 0.160E-01 0.397E-04 0.430E-03 0.316E-03
-.105E+01 -.968E+00 0.291E+01 0.101E+01 0.960E+00 -.282E+01 -.398E-01 0.191E-01 0.473E-01 0.169E-03 0.102E-03 0.121E-03
0.647E+01 -.429E+01 -.336E+01 -.634E+01 0.424E+01 0.327E+01 -.121E-01 -.109E-01 -.125E-01 0.228E-03 -.115E-03 -.167E-03
-.436E+01 -.506E+01 0.728E+01 0.426E+01 0.518E+01 -.732E+01 -.357E-01 0.191E-01 -.835E-01 -.212E-03 -.143E-03 0.135E-03
0.156E+01 -.304E+01 -.833E+01 -.185E+01 0.347E+01 0.701E+01 -.643E+00 0.770E+00 -.157E+01 -.132E-02 0.884E-03 -.367E-03
-.219E+01 -.944E+01 0.144E+02 0.208E+01 0.891E+01 -.133E+02 0.639E-02 -.767E+00 0.158E+01 -.113E-02 0.525E-03 -.289E-03
-.215E+02 0.306E+02 -.117E+02 0.245E+02 -.346E+02 0.133E+02 -.301E+01 0.402E+01 -.158E+01 -.513E-03 0.132E-02 -.383E-03
-----------------------------------------------------------------------------------------------
0.233E+02 0.874E+01 -.233E+02 0.284E-13 -.355E-13 0.675E-13 -.233E+02 -.874E+01 0.233E+02 -.485E-02 0.179E-01 -.682E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.035832 0.056704 0.111199
20.86728 3.50458 6.72239 0.274116 0.507191 0.665269
8.31264 1.97654 10.59369 -0.069227 0.122364 -0.043576
21.92532 7.86321 1.22291 -0.005180 0.029700 -0.015887
1.58023 14.21436 7.11702 -0.376792 -1.570347 -0.984626
4.66132 12.02016 12.48037 1.834690 -0.357876 2.379476
17.40366 6.91905 9.32350 3.842423 -0.434501 -5.075546
1.08761 11.75714 5.64720 -0.204766 0.139999 2.647504
11.94895 4.86065 2.93885 -3.054489 0.247194 1.718052
18.32881 6.77786 8.14003 -3.780405 1.307475 4.004530
15.43423 5.37075 13.26753 -3.952230 1.069197 3.306119
14.84198 3.02851 0.01742 0.087132 0.581813 -0.378803
9.14104 8.20540 12.39660 1.226801 -0.424372 -0.644745
6.08861 11.45100 14.34114 -1.906561 0.645889 -2.376754
10.45518 4.97709 3.77896 3.074706 -0.257865 -1.742046
9.89475 13.80804 1.04377 -0.010140 -0.004493 -0.005656
6.04165 3.78714 2.17216 -0.035089 -0.006880 0.022770
2.35980 3.74396 10.11177 -0.903564 0.554886 -0.451452
7.74240 4.48138 10.79273 1.362322 -0.711272 -0.330087
14.56440 5.70217 14.01226 3.628370 -1.459812 -2.854152
16.70463 9.47868 14.67555 -0.007802 -0.025362 -0.012429
0.58622 10.39470 7.32969 0.555214 1.551073 -1.740914
8.47455 4.14921 10.61179 -1.344174 0.443631 0.322402
5.22383 7.64208 13.56133 0.054648 0.086214 0.008883
15.87625 11.45487 9.71216 -0.023999 0.111081 -0.100573
4.44287 10.92264 12.55873 -0.037882 -0.320749 0.062589
11.33170 7.33689 11.72078 -0.077038 0.493105 0.608577
15.15347 14.46806 7.23344 0.029826 -0.119785 0.097265
17.90869 8.93126 6.57018 0.161194 -1.147119 0.927604
0.45923 4.93376 9.19119 0.529886 -0.892409 -0.151125
0.53680 9.68745 12.02514 0.018048 -0.009949 0.049277
7.04102 13.59708 8.97433 0.210557 -0.212616 0.302287
2.30717 2.02363 3.77414 -0.085163 0.011246 0.142881
2.28916 12.64583 0.46466 0.115533 -0.055375 -0.104120
8.20029 11.07454 10.64424 -0.136912 0.141445 -0.124680
13.16436 6.79728 12.79547 -0.927824 1.202427 -2.897491
12.77543 7.25725 11.85464 -0.106834 -1.298883 2.698766
0.57747 6.99293 1.56778 0.004772 0.007030 -0.040788
-----------------------------------------------------------------------------------
total drift: 0.032362 0.011085 0.006180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1130997511 eV
energy without entropy= -58.1627639893 energy(sigma->0) = -58.79632116
d Force = 0.3111726E+01[ 0.270E+01, 0.352E+01] d Energy = 0.3110124E+01 0.160E-02
d Force =-0.2365928E+02[-0.268E+02,-0.205E+02] d Ewald =-0.2359370E+02-0.656E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.105E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.9086
eigenvalue spectrum of G is 0.3106 5.5065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1024680E+01 (-0.5007418E+01)
number of electron 87.9999983 magnetization
augmentation part 1.4738405 magnetization
free energy = -0.580884105075E+02 energy without entropy= -0.571464661167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3562503E+02 (-0.1125825E+02)
number of electron 87.9999978 magnetization
augmentation part 1.1195120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
0.1955
free energy = -0.937134360871E+02 energy without entropy= -0.937681889483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1397384E+02 (-0.9207875E+01)
number of electron 87.9999980 magnetization
augmentation part 2.3284857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2089
0.2543 0.1634
free energy = -0.797395919878E+02 energy without entropy= -0.795664066773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6009423E+01 (-0.7702924E+01)
number of electron 87.9999986 magnetization
augmentation part 3.2965842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1746
0.2304 0.1467 0.1467
free energy = -0.737301688311E+02 energy without entropy= -0.740208373491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7544884E+01 (-0.1710988E+01)
number of electron 87.9999973 magnetization
augmentation part 2.8505103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
0.1852 0.1651 0.1651 0.0880
free energy = -0.661852843637E+02 energy without entropy= -0.655671505257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3228763E+01 (-0.7425355E+00)
number of electron 87.9999972 magnetization
augmentation part 2.7984650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1502
0.2159 0.1679 0.1679 0.1123 0.0871
free energy = -0.629565218566E+02 energy without entropy= -0.626289995067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1158126E+01 (-0.4654457E+00)
number of electron 87.9999998 magnetization
augmentation part 1.8626104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1520
0.2466 0.2466 0.1350 0.1350 0.0744 0.0744
free energy = -0.617983955851E+02 energy without entropy= -0.609947528853E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1341291E+00 (-0.5709371E+00)
number of electron 87.9999976 magnetization
augmentation part 1.8886856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
0.3581 0.3581 0.1178 0.1178 0.1063 0.0700 0.0366
free energy = -0.616642664593E+02 energy without entropy= -0.609755048667E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1494723E+01 (-0.5291531E+00)
number of electron 87.9999995 magnetization
augmentation part 1.4072493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1720
0.4103 0.4103 0.1346 0.1346 0.0907 0.0907 0.0781 0.0270
free energy = -0.601695435031E+02 energy without entropy= -0.596203677312E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7243197E+00 (-0.2324348E+00)
number of electron 87.9999973 magnetization
augmentation part 1.5419625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1754
0.4552 0.4552 0.1596 0.1596 0.1055 0.1055 0.0676 0.0448 0.0260
free energy = -0.594452237696E+02 energy without entropy= -0.587569966063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9110373E+00 (-0.2266489E+00)
number of electron 88.0000001 magnetization
augmentation part 1.9468022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1783
0.5030 0.5030 0.1688 0.1688 0.1127 0.1127 0.0869 0.0554 0.0461 0.0256
free energy = -0.585341864395E+02 energy without entropy= -0.577719705507E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.4147535E+00 (-0.4032452E+00)
number of electron 87.9999976 magnetization
augmentation part 2.2871543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1817
0.5549 0.5549 0.1898 0.1525 0.1525 0.1027 0.1027 0.0709 0.0531 0.0390
0.0255
free energy = -0.581194329078E+02 energy without entropy= -0.575712503068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7366606E+00 (-0.1860892E+00)
number of electron 87.9999975 magnetization
augmentation part 1.9431614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1843
0.5834 0.5834 0.1982 0.1601 0.1601 0.1315 0.1315 0.0869 0.0566 0.0536
0.0407 0.0255
free energy = -0.573827722769E+02 energy without entropy= -0.565788291004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1149138E+00 (-0.1555832E+00)
number of electron 87.9999988 magnetization
augmentation part 2.1225880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1930
0.6492 0.6492 0.2358 0.2358 0.1510 0.1510 0.1194 0.0931 0.0692 0.0500
0.0255 0.0435 0.0360
free energy = -0.574976860824E+02 energy without entropy= -0.568928764425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2168037E+00 (-0.9058313E-01)
number of electron 87.9999979 magnetization
augmentation part 1.8861163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
0.7048 0.7048 0.2667 0.2667 0.1506 0.1506 0.1047 0.1047 0.0740 0.0609
0.0255 0.0465 0.0445 0.0351
free energy = -0.572808824295E+02 energy without entropy= -0.563715205518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.4442097E-01 (-0.6046968E-01)
number of electron 87.9999984 magnetization
augmentation part 1.9584772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1973
0.7454 0.7454 0.2911 0.2911 0.1516 0.1516 0.1195 0.1195 0.0867 0.0626
0.0540 0.0450 0.0405 0.0255 0.0297
free energy = -0.573253034030E+02 energy without entropy= -0.564551426460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1530003E+00 (-0.3285114E-01)
number of electron 87.9999987 magnetization
augmentation part 1.8525580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
0.7936 0.7936 0.3191 0.3191 0.1512 0.1512 0.1318 0.1318 0.0859 0.0859
0.0619 0.0534 0.0415 0.0415 0.0255 0.0311
free energy = -0.571723031362E+02 energy without entropy= -0.561987411459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5350746E-01 (-0.1642448E-01)
number of electron 87.9999988 magnetization
augmentation part 1.8316844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2025
0.8238 0.8238 0.3372 0.3372 0.1556 0.1556 0.1348 0.1348 0.1260 0.0889
0.0746 0.0574 0.0532 0.0426 0.0404 0.0255 0.0304
free energy = -0.571187956787E+02 energy without entropy= -0.561781086342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2510903E-01 (-0.1764189E-01)
number of electron 87.9999986 magnetization
augmentation part 1.7861564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2093
0.8731 0.8731 0.3794 0.3794 0.1576 0.1576 0.1675 0.1675 0.1334 0.0911
0.0832 0.0599 0.0548 0.0503 0.0255 0.0423 0.0406 0.0306
free energy = -0.570936866473E+02 energy without entropy= -0.561403385371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2550650E-01 (-0.9257958E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9259383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2235
0.9628 0.9628 0.4400 0.4400 0.2119 0.2119 0.1548 0.1548 0.1189 0.1189
0.0887 0.0799 0.0602 0.0255 0.0526 0.0502 0.0425 0.0404 0.0306
free energy = -0.570681801456E+02 energy without entropy= -0.561741259847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3374197E-01 (-0.1041207E-01)
number of electron 87.9999983 magnetization
augmentation part 1.9554940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
1.0849 1.0849 0.5036 0.5036 0.2337 0.2337 0.1551 0.1551 0.1259 0.1259
0.0907 0.0805 0.0689 0.0559 0.0559 0.0255 0.0476 0.0429 0.0403 0.0306
free energy = -0.570344381707E+02 energy without entropy= -0.561477545953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1077835E+00 (-0.6231873E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8923908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2479
1.1744 1.1744 0.5408 0.5408 0.2580 0.2580 0.1551 0.1551 0.1414 0.1359
0.1359 0.0914 0.0813 0.0644 0.0255 0.0556 0.0556 0.0478 0.0428 0.0403
0.0306
free energy = -0.569266547199E+02 energy without entropy= -0.560496987360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1674075E-01 (-0.7241467E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8020566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2575
1.2711 1.2711 0.5820 0.5820 0.3019 0.3019 0.1557 0.1557 0.1597 0.1376
0.1376 0.0919 0.0824 0.0739 0.0255 0.0627 0.0550 0.0550 0.0475 0.0403
0.0428 0.0306
free energy = -0.569099139707E+02 energy without entropy= -0.560009455390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2595431E-01 (-0.8216634E-02)
number of electron 87.9999984 magnetization
augmentation part 1.8251072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2591
1.3191 1.3191 0.6051 0.6051 0.3083 0.3083 0.1560 0.1560 0.1663 0.1663
0.1256 0.1256 0.0890 0.0821 0.0699 0.0255 0.0597 0.0550 0.0550 0.0476
0.0403 0.0428 0.0306
free energy = -0.568839596585E+02 energy without entropy= -0.559375105717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1024902E-01 (-0.4375253E-02)
number of electron 87.9999985 magnetization
augmentation part 1.7514454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
1.3362 1.3362 0.6088 0.6088 0.2962 0.2962 0.2007 0.2007 0.1561 0.1561
0.1320 0.1320 0.0927 0.0927 0.0795 0.0255 0.0651 0.0612 0.0546 0.0546
0.0475 0.0403 0.0428 0.0306
free energy = -0.568737106364E+02 energy without entropy= -0.559075336861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6207375E-02 (-0.4982168E-02)
number of electron 87.9999986 magnetization
augmentation part 1.7496760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
1.3269 1.3269 0.5958 0.5958 0.2833 0.2833 0.2510 0.2510 0.1556 0.1556
0.1486 0.1304 0.1304 0.0901 0.0821 0.0255 0.0703 0.0306 0.0647 0.0403
0.0428 0.0476 0.0565 0.0553 0.0553
free energy = -0.568799180111E+02 energy without entropy= -0.559178125371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8483460E-03 (-0.2890395E-02)
number of electron 87.9999985 magnetization
augmentation part 1.7339911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.2963 1.2963 0.5537 0.5537 0.4120 0.4120 0.2821 0.2586 0.1556 0.1556
0.1735 0.1333 0.1333 0.0892 0.0892 0.0255 0.0773 0.0711 0.0306 0.0403
0.0428 0.0474 0.0592 0.0572 0.0536 0.0536
free energy = -0.568790696651E+02 energy without entropy= -0.558994835052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4711322E-02 (-0.7091608E-03)
number of electron 87.9999985 magnetization
augmentation part 1.7388286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
1.1724 1.1724 0.8125 0.8125 0.6065 0.6065 0.3251 0.3251 0.1558 0.1558
0.1689 0.1689 0.1305 0.1305 0.0873 0.0873 0.0765 0.0255 0.0679 0.0306
0.0403 0.0428 0.0606 0.0475 0.0550 0.0550 0.0535
free energy = -0.568743583428E+02 energy without entropy= -0.559088826429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2108952E-01 (-0.7092126E-02)
number of electron 87.9999984 magnetization
augmentation part 1.7897265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
1.3785 1.3785 0.8367 0.8367 0.7482 0.7482 0.3574 0.3574 0.1557 0.1557
0.1778 0.1778 0.1301 0.1301 0.0881 0.0881 0.0784 0.0255 0.0706 0.0306
0.0652 0.0403 0.0428 0.0601 0.0475 0.0549 0.0549 0.0533
free energy = -0.568954478671E+02 energy without entropy= -0.559965727948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5900423E-01 (-0.1324976E-01)
number of electron 87.9999980 magnetization
augmentation part 1.9764633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3126
1.4217 1.4217 1.1174 1.1174 0.6560 0.6560 0.3834 0.3834 0.1976 0.1976
0.1557 0.1557 0.1467 0.1318 0.1318 0.0875 0.0875 0.0255 0.0763 0.0306
0.0699 0.0403 0.0428 0.0620 0.0475 0.0590 0.0550 0.0550 0.0527
free energy = -0.569544520922E+02 energy without entropy= -0.561461180516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.8169124E-02 (-0.4755861E-02)
number of electron 87.9999981 magnetization
augmentation part 1.9821382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3079
1.3842 1.3842 1.1940 1.1940 0.6413 0.6413 0.3903 0.3903 0.2053 0.2053
0.1557 0.1557 0.1567 0.1319 0.1319 0.0886 0.0886 0.0255 0.0791 0.0736
0.0736 0.0306 0.0403 0.0428 0.0623 0.0475 0.0589 0.0551 0.0551 0.0529
free energy = -0.569462829684E+02 energy without entropy= -0.561359314803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3477915E-01 (-0.3589995E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9503944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3078
1.2830 1.2830 1.2792 1.2792 0.6193 0.6193 0.4515 0.4515 0.3153 0.1916
0.1916 0.1557 0.1557 0.1504 0.1320 0.1320 0.0876 0.0876 0.0255 0.0764
0.0306 0.0716 0.0403 0.0428 0.0631 0.0611 0.0475 0.0557 0.0557 0.0548
0.0528
free energy = -0.569115038166E+02 energy without entropy= -0.560893756159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4980668E-01 (-0.9487440E-02)
number of electron 87.9999984 magnetization
augmentation part 1.7339290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
1.6160 1.2359 1.2359 0.9222 0.6364 0.6364 0.4964 0.4964 0.4226 0.2287
0.1557 0.1557 0.1830 0.1830 0.1442 0.1320 0.1320 0.0876 0.0876 0.0255
0.0766 0.0306 0.0713 0.0403 0.0428 0.0631 0.0475 0.0608 0.0555 0.0555
0.0554 0.0528
free energy = -0.568616971407E+02 energy without entropy= -0.559103218205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.1957349E-01 (-0.2415586E-02)
number of electron 87.9999985 magnetization
augmentation part 1.7335606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
1.6934 1.2241 1.2241 0.7168 0.7168 0.6491 0.6491 0.4493 0.4493 0.1557
0.1557 0.2077 0.1894 0.1894 0.1484 0.1321 0.1321 0.0889 0.0889 0.0846
0.0255 0.0762 0.0306 0.0705 0.0403 0.0428 0.0631 0.0475 0.0607 0.0554
0.0554 0.0559 0.0528
free energy = -0.568812706344E+02 energy without entropy= -0.559090119354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2143008E-02 (-0.2542449E-03)
number of electron 87.9999985 magnetization
augmentation part 1.7356665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
1.7904 1.2117 1.2117 0.8936 0.8936 0.6606 0.6606 0.4015 0.4015 0.2261
0.2261 0.1557 0.1557 0.1816 0.1816 0.1421 0.1318 0.1318 0.0876 0.0876
0.0255 0.0306 0.0764 0.0403 0.0428 0.0709 0.0475 0.0528 0.0553 0.0553
0.0555 0.0634 0.0618 0.0604
free energy = -0.568834136425E+02 energy without entropy= -0.559060385007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1188110E-02 (-0.2206032E-03)
number of electron 87.9999985 magnetization
augmentation part 1.7076576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
1.9065 1.3183 1.3183 1.0121 1.0121 0.6077 0.6077 0.4887 0.4887 0.3897
0.3160 0.2471 0.1557 0.1557 0.1825 0.1825 0.1437 0.1320 0.1320 0.0876
0.0876 0.0255 0.0765 0.0306 0.0712 0.0403 0.0428 0.0475 0.0632 0.0607
0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568846017527E+02 energy without entropy= -0.558930516822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4223300E-02 (-0.8091582E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8017918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
2.1770 1.2584 1.2584 1.2695 1.2695 0.6228 0.6228 0.5585 0.4436 0.4436
0.3180 0.3180 0.1557 0.1557 0.1951 0.1846 0.1846 0.1438 0.1320 0.1320
0.0876 0.0876 0.0255 0.0765 0.0306 0.0712 0.0403 0.0428 0.0475 0.0632
0.0608 0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568803784525E+02 energy without entropy= -0.559544635548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.5559448E-02 (-0.2257341E-03)
number of electron 87.9999984 magnetization
augmentation part 1.8090277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
2.3861 1.2462 1.2462 1.1603 1.1603 0.6376 0.6376 0.4908 0.4908 0.4977
0.4977 0.3334 0.3334 0.2130 0.1557 0.1557 0.1824 0.1824 0.1436 0.1320
0.1320 0.0876 0.0876 0.0255 0.0765 0.0306 0.0712 0.0403 0.0428 0.0475
0.0632 0.0608 0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568859379002E+02 energy without entropy= -0.559703073219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7934099E-02 (-0.7355767E-03)
number of electron 87.9999984 magnetization
augmentation part 1.8166600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3640
2.3977 1.2339 1.2339 1.1677 1.1677 0.6933 0.6933 0.5252 0.5252 0.5333
0.5333 0.3604 0.2842 0.2842 0.1557 0.1557 0.2045 0.1827 0.1827 0.1437
0.1320 0.1320 0.0876 0.0876 0.0255 0.0765 0.0306 0.0712 0.0403 0.0428
0.0475 0.0632 0.0608 0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568780038013E+02 energy without entropy= -0.559477558568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1933928E-02 (-0.4504157E-04)
number of electron 87.9999984 magnetization
augmentation part 1.8221589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
2.6538 1.2407 1.2407 1.3291 1.2994 0.8026 0.8026 0.5547 0.5547 0.5109
0.5109 0.4913 0.3575 0.3575 0.2997 0.1557 0.1557 0.2109 0.1825 0.1825
0.1437 0.1320 0.1320 0.0876 0.0876 0.0255 0.0765 0.0306 0.0712 0.0403
0.0428 0.0475 0.0632 0.0608 0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568799377290E+02 energy without entropy= -0.559504586356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 41) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.6522429E-03 (-0.1049938E-03)
number of electron 87.9999984 magnetization
augmentation part 1.8037267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
2.6540 1.2411 1.2411 1.3734 1.1802 0.8597 0.7835 0.7835 0.5538 0.5538
0.5065 0.4856 0.4856 0.3396 0.3396 0.2819 0.1557 0.1557 0.2104 0.1825
0.1825 0.1437 0.1320 0.1320 0.0876 0.0876 0.0255 0.0765 0.0306 0.0712
0.0403 0.0428 0.0475 0.0632 0.0608 0.0528 0.0555 0.0555 0.0554 0.0589
free energy = -0.568792854861E+02 energy without entropy= -0.559360046767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 42) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.9894497E-03 (-0.8174955E-04)
number of electron 87.9999984 magnetization
augmentation part 1.7882638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4085
2.5324 1.5506 1.2364 1.2364 1.2021 1.2021 0.7976 0.7976 0.5572 0.5572
0.5510 0.4949 0.4949 0.3504 0.3504 0.3495 0.2808 0.1557 0.1557 0.2104
0.1825 0.1825 0.1437 0.1320 0.1320 0.0876 0.0876 0.0255 0.0765 0.0306
0.0712 0.0403 0.0428 0.0475 0.0632 0.0608 0.0528 0.0555 0.0555 0.0554
0.0589
free energy = -0.568802749357E+02 energy without entropy= -0.559270449041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 43) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.6843603E-03 (-0.1711227E-04)
number of electron 87.9999985 magnetization
augmentation part 1.7795347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4165
2.5302 1.9095 1.2364 1.2364 0.9650 0.9650 0.9161 0.7978 0.7978 0.5589
0.5589 0.5053 0.5053 0.4031 0.4031 0.3577 0.3577 0.2838 0.1557 0.1557
0.2104 0.1825 0.1825 0.1437 0.1320 0.1320 0.0876 0.0876 0.0255 0.0765
0.0306 0.0712 0.0403 0.0428 0.0475 0.0632 0.0608 0.0528 0.0555 0.0555
0.0554 0.0589
free energy = -0.568809592960E+02 energy without entropy= -0.559271094802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 44) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1352187E-03 (-0.5775297E-05)
number of electron 87.9999984 magnetization
augmentation part 1.7803784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4495
2.7549 2.4451 1.2363 1.2363 1.1707 1.1707 1.0319 0.8143 0.8143 0.5589
0.5589 0.5030 0.5030 0.4820 0.4820 0.3751 0.3515 0.3515 0.2828 0.1557
0.1557 0.2104 0.1825 0.1825 0.1437 0.1320 0.1320 0.0876 0.0876 0.0255
0.0765 0.0306 0.0712 0.0403 0.0428 0.0475 0.0632 0.0608 0.0528 0.0555
0.0555 0.0554 0.0589
free energy = -0.568810945147E+02 energy without entropy= -0.559291288281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 45) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.6911884E-04 (-0.1148038E-04)
number of electron 87.9999984 magnetization
augmentation part 1.7798497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
2.9497 2.6845 1.2364 1.2364 1.2155 1.2155 0.8076 0.8076 0.8313 0.5586
0.5586 0.5790 0.5790 0.5033 0.5033 0.4579 0.3702 0.3533 0.3533 0.2832
0.1557 0.1557 0.2104 0.1825 0.1825 0.1437 0.1320 0.1320 0.0876 0.0876
0.0255 0.0765 0.0306 0.0712 0.0403 0.0428 0.0475 0.0632 0.0608 0.0528
0.0555 0.0555 0.0554 0.0589
free energy = -0.568810253958E+02 energy without entropy= -0.559267406293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 46) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6719892E-04 (-0.1548921E-05)
number of electron 87.9999984 magnetization
augmentation part 1.7793684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
3.2592 2.4632 1.8072 1.8072 1.2981 1.0918 1.0918 0.8262 0.8262 0.6236
0.5447 0.5447 0.4421 0.4421 0.3583 0.3045 0.2651 0.2263 0.2158 0.1620
0.1431 0.0162 0.0968 0.0930 0.0825 0.0250 0.0298 0.0321 0.0375 0.0709
0.0490 0.0490 0.0635 0.0635 0.0561 0.0561 0.0523 0.0544 0.0569 0.0588
free energy = -0.568810925948E+02 energy without entropy= -0.559261622869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 47) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2975073E-04 (-0.1240938E-05)
number of electron 87.9999984 magnetization
augmentation part 1.7781722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
3.3849 2.4484 1.8220 1.8220 1.3574 1.0466 0.9980 0.9980 0.9221 0.9221
0.5662 0.5280 0.5280 0.4655 0.4140 0.3561 0.2978 0.2647 0.2226 0.2226
0.1628 0.1432 0.0957 0.0957 0.0164 0.0241 0.0808 0.0310 0.0310 0.0374
0.0707 0.0479 0.0479 0.0580 0.0580 0.0623 0.0623 0.0525 0.0542 0.0584
0.0571
free energy = -0.568811223455E+02 energy without entropy= -0.559255215933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 48) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1529688E-04 (-0.3211293E-06)
number of electron 87.9999984 magnetization
augmentation part 1.7788182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5322
3.6747 2.4877 1.8317 1.8317 1.3155 1.3155 1.0921 1.0921 0.9450 0.9450
0.5726 0.5726 0.5834 0.4872 0.4872 0.4251 0.3504 0.3093 0.2695 0.2212
0.2079 0.1623 0.1424 0.1068 0.0165 0.0242 0.0783 0.0783 0.0292 0.0330
0.0374 0.0685 0.0652 0.0652 0.0466 0.0466 0.0588 0.0588 0.0516 0.0539
0.0539 0.0579
free energy = -0.568811376424E+02 energy without entropy= -0.559255504363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 49) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.7525186E-05 (-0.2349935E-06)
number of electron 87.9999984 magnetization
augmentation part 1.7788182 magnetization
free energy = -0.568811451675E+02 energy without entropy= -0.559259748367E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1200 2 -97.3587 3 -62.9300 4 -62.0516 5 -62.7685
6 -61.7102 7 -60.6322 8 -62.6073 9 -62.8542 10 -60.4893
11 -80.1285 12 -80.1475 13 -80.0560 14 -80.0634 15 -41.3320
16 -41.7748 17 -41.4903 18 -41.8241 19 -42.3087 20 -41.8996
21 -41.7413 22 -41.1031 23 -42.2671 24 -41.7045 25 -41.7263
26 -42.3628 27 -42.5475 28 -41.6205 29 -42.1825 30 -41.7211
31 -41.5689 32 -41.5682 33 -41.3300 34 -41.7070 35 -41.9577
36 -42.2731 37 -41.9586 38 -43.3688
E-fermi : -5.7825 XC(G=0): -2.0491 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5067 2.00000
2 -20.7394 2.00000
3 -20.7268 2.00000
4 -20.7083 2.00000
5 -16.3440 2.00000
6 -16.3280 2.00000
7 -15.4361 2.00000
8 -14.4687 2.00000
9 -14.4228 2.00000
10 -14.2377 2.00000
11 -13.6494 2.00000
12 -12.7353 2.00000
13 -12.7343 2.00000
14 -10.8215 2.00000
15 -10.3390 2.00000
16 -10.0330 2.00000
17 -8.8422 2.00000
18 -8.0605 2.00000
19 -7.4941 2.00000
20 -7.4641 2.00000
21 -6.8132 2.00000
22 -6.6114 2.00000
23 -6.5387 2.00000
24 -6.5265 2.00000
25 -6.4792 2.00001
26 -6.3623 2.00033
27 -6.1538 2.02474
28 -6.0231 2.07076
29 -5.9830 2.05077
30 -5.9799 2.04742
31 -5.9530 2.00455
32 -5.9038 1.84546
33 -5.8776 1.71264
34 -5.8758 1.70175
35 -5.8712 1.67493
36 -5.8596 1.60133
37 -5.8583 1.59305
38 -5.8519 1.54989
39 -5.8198 1.30896
40 -5.8161 1.27972
41 -5.7908 1.06964
42 -5.7813 0.98971
43 -5.7739 0.92663
44 -5.7722 0.91272
45 -5.7627 0.83277
46 -5.7604 0.81354
47 -5.7463 0.69873
48 -5.7443 0.68312
49 -5.7401 0.64997
50 -5.7294 0.56754
51 -5.7275 0.55315
52 -5.7259 0.54146
53 -5.7117 0.44023
54 -5.7041 0.38932
55 -5.7027 0.38001
56 -5.6976 0.34820
57 -5.6966 0.34161
58 -5.6880 0.29042
59 -5.6788 0.23953
60 -5.6288 0.03691
61 -5.6072 -0.01431
62 -5.5278 -0.07023
63 -5.4781 -0.05329
64 -5.4254 -0.02996
65 -5.3035 -0.00365
66 -5.1577 -0.00009
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.988 27.897 0.000 0.000 0.000 0.000 0.001 0.000
27.897 38.940 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.207 0.001 0.000
0.000 0.000 0.001 4.399 0.000 0.001 8.209 0.001
0.000 0.000 0.000 0.000 4.398 0.000 0.001 8.207
0.000 0.001 8.207 0.001 0.000 15.327 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.330 0.001
0.000 0.000 0.000 0.001 8.207 0.001 0.001 15.327
total augmentation occupancy for first ion, spin component: 1
1.487 0.200 -0.015 -0.017 -0.005 0.003 0.005 0.001
0.200 0.028 0.004 -0.001 0.000 0.001 0.001 0.000
-0.015 0.004 0.487 -0.033 -0.015 0.031 -0.002 -0.001
-0.017 -0.001 -0.033 0.419 -0.021 -0.002 0.028 -0.001
-0.005 0.000 -0.015 -0.021 0.486 -0.001 -0.001 0.033
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -49.41295 -173.70861 -106.12929 -133.30535 -99.83485 -129.29200
Hartree 904.65605 793.67337 846.86986 -81.45212 -88.61207 -85.77207
E(xc) -291.20756 -291.54409 -291.41805 -0.51941 -0.12665 -0.27885
Local -1723.34316 -1497.07965 -1619.17759 203.70372 179.20200 207.60785
n-local -8.07365 -9.91813 -8.70982 -0.50605 -2.40233 0.18282
augment 11.00352 10.81376 11.41181 0.32631 0.58047 0.72272
Kinetic 1117.57603 1136.52320 1126.25327 18.12623 13.98975 13.45240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.8954148 -25.3338606 -34.9935302 6.3733314 2.7963219 6.6228778
in kB -10.6473309 -8.1998661 -11.3264325 2.0628701 0.9050916 2.1436413
external PRESSURE = -10.0578765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.231E+01 -.114E+01 0.169E+02 -.238E+01 0.101E+01 -.171E+02 0.114E+00 0.194E+00 0.334E+00 -.156E-02 -.538E-03 -.125E-02
-.250E+00 0.101E+02 0.842E+01 -.264E+00 -.111E+02 -.947E+01 0.785E+00 0.145E+01 0.172E+01 0.397E-02 -.292E-02 -.190E-02
-.288E+01 0.208E+02 0.635E+01 0.307E+01 -.219E+02 -.619E+01 -.256E+00 0.123E+01 -.208E+00 -.235E-02 0.457E-04 -.420E-03
0.179E+02 -.167E+02 0.662E+01 -.281E+02 0.302E+02 -.117E+02 0.101E+02 -.134E+02 0.510E+01 0.344E-02 -.453E-03 0.674E-03
-.143E+01 -.174E+02 -.730E+01 0.191E+01 0.193E+02 0.870E+01 -.847E+00 -.347E+01 -.237E+01 0.621E-03 0.233E-03 -.116E-02
0.311E+02 -.464E+02 0.365E+02 -.301E+02 0.619E+02 -.403E+02 0.519E+00 -.170E+02 0.609E+01 -.330E-02 0.145E-02 -.273E-02
0.426E+02 -.132E+02 -.479E+02 -.478E+02 0.133E+02 0.551E+02 0.933E+01 -.546E+00 -.126E+02 -.469E-02 0.342E-02 0.462E-02
0.517E+01 0.871E+01 0.150E+02 -.458E+01 -.841E+01 -.204E+02 -.787E+00 -.153E+00 0.800E+01 0.169E-02 0.182E-02 -.684E-03
0.136E+01 0.128E+01 -.159E+02 0.585E+01 -.166E+01 0.120E+02 -.102E+02 0.621E+00 0.561E+01 -.314E-02 -.393E-03 0.233E-02
-.439E+02 0.371E+01 0.642E+02 0.483E+02 -.681E+01 -.674E+02 -.848E+01 0.439E+01 0.760E+01 0.896E-02 0.760E-03 -.127E-01
-.506E+02 -.104E+02 0.331E+02 0.666E+02 0.407E+01 -.461E+02 -.204E+02 0.755E+01 0.167E+02 0.970E-03 0.121E-02 0.190E-02
-.587E+01 0.702E+02 -.355E+02 0.620E+01 -.710E+02 0.356E+02 -.240E+00 0.142E+01 -.426E+00 -.559E-02 -.986E-02 0.122E-01
-.270E+01 -.281E+01 -.465E+01 0.299E-01 0.410E+01 0.661E+01 0.383E+01 -.168E+01 -.259E+01 -.379E-02 -.103E-02 -.120E-02
-.287E+02 -.799E+01 -.623E+02 0.321E+02 0.712E+01 0.662E+02 -.517E+01 0.149E+01 -.612E+01 -.287E-02 0.478E-03 0.184E-02
0.172E+02 -.382E+00 -.112E+02 -.152E+02 0.197E+00 0.100E+02 0.975E+00 -.655E-01 -.531E+00 0.216E-02 -.272E-03 -.133E-02
-.309E+01 -.908E+00 -.371E+01 0.307E+01 0.889E+00 0.368E+01 0.109E-01 0.138E-01 0.172E-01 -.173E-03 0.350E-03 0.260E-03
0.111E+01 0.131E+01 -.120E+01 -.114E+01 -.133E+01 0.120E+01 0.176E-03 0.158E-01 0.217E-01 -.264E-03 0.591E-04 0.131E-03
-.216E+01 0.185E+01 -.266E+01 0.138E+01 -.138E+01 0.230E+01 -.101E+00 0.706E-01 -.711E-01 0.358E-03 -.143E-03 -.130E-03
0.197E+02 -.912E+01 -.317E+01 -.214E+02 0.986E+01 0.365E+01 0.342E+01 -.162E+01 -.901E+00 -.652E-03 -.439E-03 -.331E-03
0.358E+02 -.206E+02 -.339E+02 -.338E+02 0.197E+02 0.325E+02 0.203E+01 -.685E+00 -.183E+01 -.618E-02 0.258E-02 0.547E-02
-.148E+01 -.685E+01 -.298E+01 0.148E+01 0.681E+01 0.295E+01 -.672E-02 0.880E-02 0.132E-01 0.617E-03 0.951E-03 0.654E-03
0.344E+01 0.813E+01 -.835E+01 -.302E+01 -.693E+01 0.700E+01 0.114E+00 0.275E+00 -.341E+00 0.728E-03 0.609E-03 -.514E-03
-.158E+02 0.141E+01 0.579E+01 0.176E+02 -.218E+01 -.618E+01 -.348E+01 0.136E+01 0.809E+00 -.793E-03 -.537E-03 -.314E-03
0.497E+01 0.751E+01 -.228E+01 -.487E+01 -.740E+01 0.231E+01 -.404E-01 -.189E-01 -.164E-01 -.806E-03 -.605E-03 0.180E-03
0.669E+00 -.452E+01 0.304E+00 -.687E+00 0.462E+01 -.387E+00 -.445E-02 0.113E-01 -.164E-01 -.222E-04 0.730E-03 -.187E-03
0.172E+02 0.376E+02 0.516E+01 -.179E+02 -.417E+02 -.463E+01 0.782E+00 0.491E+01 -.591E+00 -.952E-03 -.385E-03 -.530E-03
-.223E+01 0.126E+01 0.759E+01 0.188E+01 -.800E+00 -.705E+01 0.510E+00 0.209E-01 0.433E-01 -.272E-03 -.111E-03 -.468E-03
0.602E+00 0.589E+00 0.136E+01 -.581E+00 -.703E+00 -.126E+01 0.938E-02 -.476E-02 0.107E-02 0.895E-05 0.332E-04 -.362E-03
0.255E+01 -.104E+02 0.891E+01 -.242E+01 0.947E+01 -.812E+01 0.229E-01 -.150E+00 0.112E+00 0.277E-03 0.149E-02 -.143E-02
-.213E+01 -.167E+01 -.303E+01 0.260E+01 0.950E+00 0.296E+01 0.375E-01 -.160E+00 -.101E+00 0.103E-02 -.582E-03 -.264E-03
0.331E+01 -.590E+00 0.602E+00 -.332E+01 0.582E+00 -.556E+00 0.238E-01 -.326E-03 0.277E-02 0.444E-03 -.651E-04 0.660E-03
-.148E+01 -.129E+01 0.618E+01 0.167E+01 0.109E+01 -.590E+01 0.223E-01 -.127E-01 0.167E-01 -.335E-03 0.165E-03 -.228E-03
-.106E+01 -.966E+00 0.292E+01 0.102E+01 0.958E+00 -.282E+01 -.403E-01 0.190E-01 0.476E-01 0.599E-04 0.247E-04 0.143E-03
0.641E+01 -.426E+01 -.330E+01 -.628E+01 0.421E+01 0.321E+01 -.113E-01 -.104E-01 -.138E-01 -.348E-03 -.103E-03 0.417E-03
-.434E+01 -.509E+01 0.727E+01 0.424E+01 0.520E+01 -.731E+01 -.360E-01 0.189E-01 -.827E-01 -.405E-03 0.341E-03 -.766E-03
0.227E+01 -.348E+01 -.772E+01 -.258E+01 0.399E+01 0.620E+01 -.520E+00 0.653E+00 -.135E+01 -.255E-02 0.135E-02 0.167E-03
-.288E+01 -.907E+01 0.137E+02 0.269E+01 0.844E+01 -.124E+02 -.140E+00 -.663E+00 0.136E+01 -.146E-02 0.775E-03 -.355E-03
-.215E+02 0.306E+02 -.117E+02 0.245E+02 -.346E+02 0.133E+02 -.301E+01 0.402E+01 -.159E+01 -.204E-02 0.358E-02 -.138E-02
-----------------------------------------------------------------------------------------------
0.211E+02 0.986E+01 -.218E+02 0.355E-14 -.284E-13 0.249E-13 -.210E+02 -.985E+01 0.218E+02 -.192E-01 0.401E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.036228 0.055437 0.110011
20.86452 3.49950 6.71562 0.274160 0.522903 0.661138
8.31335 1.97561 10.59414 -0.068780 0.146749 -0.043645
21.92535 7.86293 1.22306 -0.007070 0.032240 -0.016746
1.58412 14.23062 7.12705 -0.359642 -1.493273 -0.971810
4.64613 12.04600 12.45345 1.482857 -1.418369 2.289521
17.36576 6.92344 9.37352 4.100101 -0.454562 -5.415752
1.08973 11.75575 5.62010 -0.194238 0.147734 2.582137
11.98031 4.85810 2.92120 -2.964270 0.240332 1.665216
18.36612 6.76443 8.10098 -4.028044 1.284699 4.369500
15.47237 5.36074 13.23558 -4.361190 1.248782 3.625805
14.84109 3.02245 0.02136 0.083682 0.547705 -0.355824
9.12833 8.20980 12.40317 1.153887 -0.395391 -0.631283
6.10823 11.44386 14.36582 -1.742846 0.616608 -2.160726
10.42362 4.97973 3.79684 2.984129 -0.250819 -1.690931
9.89485 13.80809 1.04383 -0.010858 -0.004919 -0.006033
6.04201 3.78721 2.17193 -0.035264 -0.007081 0.022476
2.36909 3.73828 10.11642 -0.874944 0.540448 -0.434998
7.73248 4.48679 10.79511 1.738922 -0.884793 -0.423160
14.52938 5.71643 14.03941 4.000894 -1.576848 -3.210240
16.70471 9.47894 14.67568 -0.007630 -0.024940 -0.012478
0.58049 10.37862 7.34755 0.530729 1.471581 -1.690040
8.48428 4.14622 10.60947 -1.721021 0.593447 0.414596
5.22329 7.64124 13.56124 0.056955 0.089001 0.008360
15.87649 11.45374 9.71318 -0.023618 0.110011 -0.099911
4.43950 10.90424 12.56034 0.141703 0.761752 -0.060348
11.33349 7.33187 11.71449 0.164695 0.479377 0.580432
15.15317 14.46927 7.23245 0.029858 -0.118644 0.096459
17.90703 8.94301 6.56068 0.154842 -1.119890 0.907650
0.45375 4.94285 9.19265 0.504472 -0.882006 -0.167185
0.53662 9.68756 12.02464 0.018780 -0.009416 0.048966
7.03888 13.59925 8.97125 0.207650 -0.207853 0.300756
2.30802 2.02352 3.77271 -0.087062 0.010975 0.145715
2.28799 12.64638 0.46570 0.117063 -0.055287 -0.107079
8.20168 11.07307 10.64553 -0.136089 0.133109 -0.118475
13.17424 6.78495 12.82492 -0.829963 1.160070 -2.861006
12.77546 7.27038 11.82736 -0.336354 -1.293832 2.688174
0.57744 6.99284 1.56821 0.007275 0.004960 -0.039243
-----------------------------------------------------------------------------------
total drift: 0.030596 0.010489 0.007706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.8811451675 eV
energy without entropy= -55.9259748367 energy(sigma->0) = -56.56275506
d Force =-0.2215926E+01[-0.228E+01,-0.215E+01] d Energy =-0.2231955E+01 0.160E-01
d Force = 0.2720053E+02[ 0.256E+02, 0.288E+02] d Ewald = 0.2714934E+02 0.512E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.115E+02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.4798
eigenvalue spectrum of G is 0.6651 0.9553 5.8189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.8902077E+01 (-0.9324386E+02)
number of electron 88.0000020 magnetization
augmentation part 2.1518237 magnetization
free energy = -0.657832142582E+02 energy without entropy= -0.650497497038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4004911E+02 (-0.1859140E+02)
number of electron 88.0000006 magnetization
augmentation part 0.4577828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.2180
free energy = -0.105832324304E+03 energy without entropy= -0.105854972681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1316863E+02 (-0.8020369E+01)
number of electron 87.9999989 magnetization
augmentation part 2.7037133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
0.4145 0.1418
free energy = -0.926636935703E+02 energy without entropy= -0.925498941071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1472207E+02 (-0.3549909E+01)
number of electron 88.0000063 magnetization
augmentation part 2.1066064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
0.4234 0.1234 0.1234
free energy = -0.779416201951E+02 energy without entropy= -0.779170872298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5337107E+01 (-0.8722077E+00)
number of electron 88.0000012 magnetization
augmentation part 2.8605398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2055
0.4189 0.1520 0.1520 0.0989
free energy = -0.726045134588E+02 energy without entropy= -0.723392084134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2739045E+01 (-0.1439495E+01)
number of electron 87.9999979 magnetization
augmentation part 2.2138934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
0.3199 0.2435 0.2435 0.0884 0.0884
free energy = -0.698654687235E+02 energy without entropy= -0.696808826982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8972329E+00 (-0.1478937E+01)
number of electron 88.0000033 magnetization
augmentation part 2.0840831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.3425 0.3425 0.2737 0.0983 0.0745 0.0745
free energy = -0.689682358519E+02 energy without entropy= -0.685817366873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9163466E+00 (-0.8416532E+00)
number of electron 88.0000003 magnetization
augmentation part 1.6464849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2041
0.4466 0.4466 0.1884 0.1268 0.0818 0.0818 0.0564
free energy = -0.680518892384E+02 energy without entropy= -0.676138897234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1020574E+01 (-0.3459117E+00)
number of electron 87.9999996 magnetization
augmentation part 2.4229793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1878
0.4374 0.4374 0.1813 0.1530 0.1130 0.0704 0.0704 0.0393
free energy = -0.670313149064E+02 energy without entropy= -0.665919781180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6505283E+00 (-0.4667915E+00)
number of electron 87.9999994 magnetization
augmentation part 2.3032928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1905
0.4491 0.4491 0.2991 0.1375 0.1375 0.0748 0.0748 0.0572 0.0354
free energy = -0.663807866005E+02 energy without entropy= -0.658623454025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1106219E+00 (-0.3642271E+00)
number of electron 87.9999990 magnetization
augmentation part 2.2907995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1886
0.4921 0.4921 0.3012 0.1420 0.1420 0.0794 0.0794 0.0780 0.0490 0.0306
free energy = -0.662701646571E+02 energy without entropy= -0.658637558183E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5826881E+00 (-0.1260122E+00)
number of electron 88.0000000 magnetization
augmentation part 2.2118904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.4959 0.4959 0.2625 0.2092 0.2092 0.1229 0.0790 0.0790 0.0696 0.0528
0.0313
free energy = -0.656874765990E+02 energy without entropy= -0.649560021458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1170931E+00 (-0.1103579E+00)
number of electron 87.9999991 magnetization
augmentation part 1.8253269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
0.6596 0.6596 0.3639 0.3639 0.1790 0.1264 0.0781 0.0781 0.0821 0.0605
0.0472 0.0311
free energy = -0.658045697148E+02 energy without entropy= -0.651099263078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4282276E-01 (-0.1809129E+00)
number of electron 88.0000004 magnetization
augmentation part 2.1816293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
0.7578 0.7578 0.3847 0.3847 0.1770 0.1101 0.1101 0.0786 0.0786 0.0656
0.0497 0.0313 0.0392
free energy = -0.657617469531E+02 energy without entropy= -0.650787238141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3551285E+00 (-0.2237789E+00)
number of electron 88.0000017 magnetization
augmentation part 1.7310866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
0.9692 0.9692 0.4051 0.4051 0.1763 0.1763 0.1417 0.0790 0.0790 0.0790
0.0563 0.0497 0.0315 0.0304
free energy = -0.654066184328E+02 energy without entropy= -0.646773182273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.5500421E-01 (-0.2907100E+00)
number of electron 87.9999998 magnetization
augmentation part 1.4703337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2685
1.0944 1.0944 0.3982 0.3982 0.2799 0.1615 0.1398 0.0782 0.0782 0.0845
0.0643 0.0474 0.0474 0.0312 0.0296
free energy = -0.653516142212E+02 energy without entropy= -0.646902033533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2395696E+00 (-0.3922152E+00)
number of electron 88.0000035 magnetization
augmentation part 1.9457292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
0.9520 0.9520 0.5908 0.3311 0.3311 0.1382 0.1382 0.1058 0.1058 0.0783
0.0783 0.0578 0.0481 0.0481 0.0313 0.0296
free energy = -0.655911837845E+02 energy without entropy= -0.649171198558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7855625E+00 (-0.5129260E+00)
number of electron 88.0000001 magnetization
augmentation part 1.9479260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
0.9587 0.9587 0.6682 0.3534 0.3534 0.1763 0.1763 0.1238 0.1238 0.0782
0.0782 0.0751 0.0588 0.0476 0.0476 0.0313 0.0295
free energy = -0.648056213262E+02 energy without entropy= -0.640090118954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1013679E+00 (-0.1260528E+00)
number of electron 88.0000011 magnetization
augmentation part 2.0832359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.0009 1.0009 0.4959 0.4138 0.4138 0.2752 0.1649 0.1328 0.1328 0.0783
0.0783 0.0879 0.0634 0.0575 0.0475 0.0475 0.0313 0.0296
free energy = -0.649069892415E+02 energy without entropy= -0.641375125471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2309095E+00 (-0.8055097E-01)
number of electron 88.0000012 magnetization
augmentation part 1.7365079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.0725 1.0725 0.5781 0.5781 0.3592 0.3592 0.1825 0.1408 0.1408 0.0781
0.0781 0.0967 0.0825 0.0661 0.0552 0.0483 0.0471 0.0313 0.0296
free energy = -0.646760797348E+02 energy without entropy= -0.636459299526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.6675679E+00 (-0.1111056E+00)
number of electron 88.0000022 magnetization
augmentation part 1.2133681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2730
0.9905 0.9905 0.7734 0.7734 0.3892 0.3892 0.1915 0.1406 0.1406 0.1095
0.0782 0.0782 0.0747 0.0747 0.0554 0.0554 0.0473 0.0473 0.0313 0.0296
free energy = -0.653436476676E+02 energy without entropy= -0.644829052941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.6997891E+00 (-0.1962208E+00)
number of electron 88.0000014 magnetization
augmentation part 1.5367733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
1.0497 1.0497 0.8241 0.8241 0.3817 0.3817 0.1732 0.1732 0.1477 0.1477
0.0782 0.0782 0.0935 0.0935 0.0657 0.0571 0.0502 0.0471 0.0471 0.0313
0.0296
free energy = -0.646438585689E+02 energy without entropy= -0.637423716372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3770359E-01 (-0.5994218E-01)
number of electron 88.0000006 magnetization
augmentation part 1.8078304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
1.2989 1.2989 0.8455 0.8455 0.3766 0.3766 0.2520 0.2520 0.1422 0.1422
0.1095 0.0782 0.0782 0.0790 0.0790 0.0591 0.0591 0.0495 0.0468 0.0468
0.0313 0.0296
free energy = -0.646815621568E+02 energy without entropy= -0.638511080762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7613966E-01 (-0.1292033E+00)
number of electron 88.0000001 magnetization
augmentation part 2.1403749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
1.5311 1.2400 0.8340 0.8340 0.3924 0.3924 0.2680 0.2053 0.1623 0.1452
0.1452 0.0782 0.0782 0.0933 0.0845 0.0726 0.0313 0.0296 0.0582 0.0582
0.0491 0.0467 0.0467
free energy = -0.646054224998E+02 energy without entropy= -0.637323210032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2334024E-01 (-0.3978235E-01)
number of electron 88.0000000 magnetization
augmentation part 2.0494322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
1.6031 1.1695 0.8247 0.8247 0.4074 0.4074 0.3116 0.1961 0.1961 0.1460
0.1460 0.0782 0.0782 0.0930 0.0811 0.0764 0.0313 0.0296 0.0656 0.0588
0.0588 0.0490 0.0466 0.0466
free energy = -0.646287627411E+02 energy without entropy= -0.637200940619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.6619691E-01 (-0.1333305E-01)
number of electron 88.0000003 magnetization
augmentation part 2.0533490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
1.6435 1.1386 0.8095 0.8095 0.4190 0.4190 0.3021 0.2267 0.2267 0.1554
0.1265 0.1265 0.1093 0.0782 0.0782 0.0822 0.0822 0.0313 0.0296 0.0611
0.0568 0.0568 0.0467 0.0467 0.0493
free energy = -0.645625658304E+02 energy without entropy= -0.636024691355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3799649E-01 (-0.8991936E-02)
number of electron 88.0000005 magnetization
augmentation part 2.0122486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2940
1.7813 1.1126 0.8082 0.8082 0.4677 0.4677 0.3027 0.3027 0.2171 0.2171
0.1370 0.1370 0.1121 0.0782 0.0782 0.0873 0.0873 0.0697 0.0313 0.0296
0.0580 0.0580 0.0537 0.0466 0.0466 0.0490
free energy = -0.646005623220E+02 energy without entropy= -0.636226301271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6350834E-01 (-0.2481197E-01)
number of electron 88.0000009 magnetization
augmentation part 1.8657716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3018
1.8459 1.1169 0.8205 0.8205 0.5748 0.5748 0.3467 0.3467 0.2213 0.2213
0.1428 0.1428 0.1339 0.0782 0.0782 0.0950 0.0836 0.0748 0.0313 0.0296
0.0593 0.0593 0.0578 0.0467 0.0467 0.0494 0.0494
free energy = -0.646640706624E+02 energy without entropy= -0.636316129389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8735862E-01 (-0.1244688E-01)
number of electron 88.0000009 magnetization
augmentation part 1.8158226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
1.8846 1.0738 0.8207 0.8207 0.6060 0.6060 0.3520 0.3520 0.2270 0.2270
0.1465 0.1465 0.1392 0.0782 0.0782 0.0940 0.0940 0.0811 0.0811 0.0313
0.0296 0.0636 0.0575 0.0575 0.0466 0.0466 0.0489 0.0517
free energy = -0.645767120388E+02 energy without entropy= -0.635174216169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1962358E-01 (-0.5954547E-02)
number of electron 88.0000007 magnetization
augmentation part 1.9153499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
2.0506 0.9933 0.8138 0.8138 0.8329 0.8329 0.3891 0.3573 0.3573 0.2357
0.2357 0.1431 0.1431 0.1369 0.0782 0.0782 0.0956 0.0841 0.0799 0.0721
0.0313 0.0296 0.0609 0.0580 0.0580 0.0466 0.0466 0.0490 0.0508
free energy = -0.645570884551E+02 energy without entropy= -0.635254421620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.9295924E-02 (-0.1671717E-01)
number of electron 88.0000004 magnetization
augmentation part 1.8829357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3152
2.0776 0.9443 0.8842 0.8842 0.8091 0.8091 0.4487 0.3544 0.3544 0.2352
0.2352 0.1436 0.1436 0.1366 0.0782 0.0782 0.0959 0.0846 0.0846 0.0773
0.0313 0.0296 0.0668 0.0614 0.0578 0.0578 0.0466 0.0466 0.0508 0.0490
free energy = -0.645663843792E+02 energy without entropy= -0.635770779397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2293312E-01 (-0.2920660E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9107285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.1704 1.0160 1.0160 0.8080 0.8080 0.6502 0.6502 0.3636 0.3636 0.3263
0.2305 0.2305 0.1429 0.1429 0.1380 0.0782 0.0782 0.0959 0.0839 0.0799
0.0727 0.0313 0.0296 0.0616 0.0580 0.0580 0.0574 0.0466 0.0466 0.0490
0.0508
free energy = -0.645893174992E+02 energy without entropy= -0.636335988254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1016932E-01 (-0.1071942E-02)
number of electron 88.0000003 magnetization
augmentation part 1.9268499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3314
2.2226 1.1617 1.1617 0.8082 0.8082 0.6332 0.6332 0.3674 0.3674 0.2856
0.2856 0.2344 0.2344 0.1428 0.1428 0.1378 0.0782 0.0782 0.0958 0.0841
0.0799 0.0728 0.0313 0.0296 0.0614 0.0580 0.0580 0.0569 0.0466 0.0466
0.0490 0.0508
free energy = -0.645791481804E+02 energy without entropy= -0.636107101538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5561397E-03 (-0.3717177E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9514284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3285
2.2604 1.1236 1.1236 0.8070 0.8070 0.6784 0.6784 0.3637 0.3637 0.3581
0.3142 0.2309 0.2309 0.1430 0.1430 0.1383 0.0782 0.0782 0.0993 0.0952
0.0842 0.0789 0.0726 0.0313 0.0296 0.0615 0.0580 0.0580 0.0570 0.0466
0.0466 0.0490 0.0508
free energy = -0.645785920407E+02 energy without entropy= -0.636134777261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2692727E-03 (-0.5476861E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9124910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3291
2.2598 1.1738 1.1738 0.8060 0.8060 0.6861 0.6861 0.3881 0.3881 0.3572
0.3572 0.2304 0.2304 0.1956 0.1428 0.1428 0.1375 0.0782 0.0782 0.0957
0.0842 0.0796 0.0727 0.0313 0.0296 0.0615 0.0580 0.0580 0.0571 0.0466
0.0466 0.0490 0.0508 0.0520
free energy = -0.645783227681E+02 energy without entropy= -0.635776513894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 36) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2123788E-03 (-0.4343727E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9312327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
2.3744 1.2236 1.2236 0.8871 0.8057 0.8057 0.7059 0.7059 0.3633 0.3633
0.3534 0.3534 0.2306 0.2306 0.1429 0.1429 0.1451 0.1381 0.0782 0.0782
0.0956 0.0843 0.0797 0.0313 0.0296 0.0727 0.0466 0.0466 0.0490 0.0508
0.0613 0.0579 0.0579 0.0574 0.0563
free energy = -0.645781103893E+02 energy without entropy= -0.635892274947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3084809E-02 (-0.2308681E-03)
number of electron 88.0000005 magnetization
augmentation part 1.9073695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
2.4885 1.4742 1.4742 0.8097 0.8097 0.8339 0.6462 0.6462 0.4397 0.4397
0.3640 0.3640 0.2706 0.2307 0.2307 0.1429 0.1429 0.1428 0.1378 0.0782
0.0782 0.0956 0.0843 0.0797 0.0313 0.0296 0.0727 0.0466 0.0466 0.0490
0.0508 0.0613 0.0579 0.0579 0.0572 0.0558
free energy = -0.645811951985E+02 energy without entropy= -0.635738352470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4560467E-03 (-0.2280830E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9441157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
2.6379 1.5799 1.5799 0.8101 0.8101 0.8042 0.6726 0.6726 0.6521 0.4500
0.3614 0.3614 0.3061 0.2306 0.2306 0.2178 0.1429 0.1429 0.1447 0.1381
0.0782 0.0782 0.0956 0.0843 0.0797 0.0313 0.0296 0.0727 0.0466 0.0466
0.0490 0.0508 0.0613 0.0579 0.0579 0.0572 0.0559
free energy = -0.645807391518E+02 energy without entropy= -0.635950495089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 39) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1559325E-02 (-0.5732854E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9478184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3819
2.6824 1.7878 1.4220 0.8107 0.8107 0.7957 0.7957 0.6878 0.6878 0.4122
0.3611 0.3611 0.2949 0.2703 0.2703 0.2307 0.2307 0.1429 0.1429 0.1429
0.1379 0.0782 0.0782 0.0956 0.0843 0.0797 0.0313 0.0296 0.0727 0.0466
0.0466 0.0490 0.0508 0.0613 0.0579 0.0579 0.0572 0.0558
free energy = -0.645822984771E+02 energy without entropy= -0.635963234752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 40) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2368001E-03 (-0.2973940E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9394524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4135
2.8870 2.2281 1.2066 1.2066 1.0124 0.8109 0.8109 0.7082 0.7082 0.4517
0.4517 0.3615 0.3615 0.3518 0.2312 0.2312 0.2590 0.2482 0.1429 0.1429
0.1435 0.1380 0.0782 0.0782 0.0956 0.0843 0.0797 0.0313 0.0296 0.0727
0.0466 0.0466 0.0490 0.0508 0.0613 0.0579 0.0579 0.0572 0.0558
free energy = -0.645825352772E+02 energy without entropy= -0.635939094090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 41) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7959945E-03 (-0.3890408E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9224882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4417
3.4557 2.3935 1.3921 1.3921 0.8102 0.8102 0.8974 0.7186 0.7186 0.4914
0.4914 0.3622 0.3622 0.4176 0.3831 0.2741 0.2309 0.2309 0.2352 0.1429
0.1429 0.1435 0.1380 0.0782 0.0782 0.0956 0.0843 0.0797 0.0313 0.0296
0.0727 0.0466 0.0466 0.0490 0.0508 0.0613 0.0579 0.0579 0.0572 0.0558
free energy = -0.645833312717E+02 energy without entropy= -0.635897853015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 42) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.7664826E-04 (-0.5610351E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9414966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4492
3.5331 2.4713 1.4165 1.4165 0.8101 0.8101 0.8713 0.7393 0.7393 0.5260
0.5260 0.4473 0.4473 0.3624 0.3624 0.3665 0.2707 0.2309 0.2309 0.2374
0.1429 0.1429 0.1435 0.1380 0.0782 0.0782 0.0956 0.0843 0.0797 0.0313
0.0296 0.0727 0.0466 0.0466 0.0490 0.0508 0.0613 0.0579 0.0579 0.0572
0.0558
free energy = -0.645832546235E+02 energy without entropy= -0.635979076393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 43) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3204911E-03 (-0.3044444E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9328324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
4.1551 2.5226 1.4971 1.4971 0.8993 0.8993 0.8101 0.8101 0.7175 0.7175
0.4893 0.4893 0.5008 0.3622 0.3622 0.3772 0.3461 0.2731 0.2310 0.2310
0.2360 0.1429 0.1429 0.1435 0.1380 0.0782 0.0782 0.0956 0.0843 0.0797
0.0313 0.0296 0.0727 0.0466 0.0466 0.0490 0.0508 0.0613 0.0579 0.0579
0.0572 0.0558
free energy = -0.645835751145E+02 energy without entropy= -0.635915579231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 44) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3019766E-03 (-0.6436867E-05)
number of electron 88.0000004 magnetization
augmentation part 1.9391151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4935
4.2488 2.5670 1.6440 1.6440 0.8100 0.8100 0.8659 0.8659 0.8155 0.7230
0.7230 0.5096 0.5096 0.4675 0.3622 0.3622 0.3596 0.3596 0.2749 0.2310
0.2310 0.2358 0.1429 0.1429 0.1435 0.1380 0.0782 0.0782 0.0956 0.0843
0.0797 0.0313 0.0296 0.0727 0.0466 0.0466 0.0490 0.0508 0.0613 0.0579
0.0579 0.0572 0.0558
free energy = -0.645838770911E+02 energy without entropy= -0.635950669906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 45) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1026512E-03 (-0.4349961E-05)
number of electron 88.0000004 magnetization
augmentation part 1.9342543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5169
4.5822 2.5729 1.7739 1.7739 1.0883 1.0883 0.8101 0.8101 0.8157 0.7300
0.7300 0.5172 0.5172 0.4713 0.4713 0.3622 0.3622 0.3605 0.3328 0.2755
0.2310 0.2310 0.2358 0.1429 0.1429 0.1435 0.1380 0.0782 0.0782 0.0956
0.0843 0.0797 0.0313 0.0296 0.0727 0.0466 0.0466 0.0490 0.0508 0.0613
0.0579 0.0579 0.0572 0.0558
free energy = -0.645839797423E+02 energy without entropy= -0.635922244126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 46) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1024211E-03 (-0.1282886E-05)
number of electron 88.0000004 magnetization
augmentation part 1.9351873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
4.9769 2.6589 2.3985 1.6288 1.1336 0.8690 0.8690 0.9109 0.9109 0.7018
0.7018 0.4737 0.4737 0.3730 0.3730 0.3641 0.3174 0.2373 0.2182 0.2182
0.1658 0.1415 0.1113 0.0117 0.0208 0.0824 0.0794 0.0301 0.0330 0.0403
0.0403 0.0471 0.0649 0.0631 0.0581 0.0581 0.0517 0.0569 0.0569 0.0577
free energy = -0.645840821634E+02 energy without entropy= -0.635927246461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 47) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4881345E-04 (-0.1368231E-05)
number of electron 88.0000004 magnetization
augmentation part 1.9366513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
5.3838 2.9540 2.3818 1.7717 1.1643 1.1643 0.8700 0.8700 0.8724 0.8724
0.5946 0.5946 0.4957 0.3841 0.3841 0.3919 0.3622 0.3171 0.2371 0.2170
0.2170 0.1661 0.1411 0.1129 0.0118 0.0208 0.0825 0.0300 0.0794 0.0333
0.0405 0.0405 0.0472 0.0648 0.0584 0.0584 0.0630 0.0518 0.0569 0.0569
0.0576
free energy = -0.645841309768E+02 energy without entropy= -0.635938500253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2674025E-04 (-0.3482295E-06)
number of electron 88.0000004 magnetization
augmentation part 1.9361579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5946
5.4966 3.1234 2.3760 1.9088 1.2659 1.2659 0.8617 0.8617 0.8747 0.8747
0.6419 0.6419 0.5068 0.4444 0.4444 0.3797 0.3797 0.3576 0.3172 0.2213
0.2213 0.2375 0.1556 0.1385 0.1158 0.0117 0.0209 0.0300 0.0816 0.0806
0.0338 0.0423 0.0423 0.0466 0.0598 0.0598 0.0636 0.0633 0.0520 0.0567
0.0567 0.0573
free energy = -0.645841577171E+02 energy without entropy= -0.635937728222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8501410E-05 (-0.2001100E-06)
number of electron 88.0000004 magnetization
augmentation part 1.9361579 magnetization
free energy = -0.645841662185E+02 energy without entropy= -0.635935135561E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1393 2 -97.4065 3 -62.9636 4 -62.0932 5 -62.7843
6 -61.3110 7 -58.5178 8 -62.4308 9 -62.5088 10 -58.6074
11 -79.8982 12 -80.2470 13 -80.1493 14 -80.2372 15 -41.9816
16 -41.7907 17 -41.4931 18 -41.9035 19 -42.2987 20 -43.4243
21 -41.8190 22 -41.1065 23 -42.2423 24 -41.7063 25 -41.8292
26 -42.3695 27 -42.8014 28 -41.6806 29 -42.2170 30 -41.8079
31 -41.6351 32 -41.6160 33 -41.3665 34 -41.7708 35 -42.0003
36 -42.1547 37 -42.0494 38 -43.4127
E-fermi : -5.8179 XC(G=0): -2.0201 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7668 2.00000
2 -21.0773 2.00000
3 -20.8102 2.00000
4 -20.7870 2.00000
5 -17.9771 2.00000
6 -16.3863 2.00000
7 -15.2357 2.00000
8 -15.1202 2.00000
9 -14.5049 2.00000
10 -14.3434 2.00000
11 -13.5321 2.00000
12 -12.7828 2.00000
13 -12.7641 2.00000
14 -11.0485 2.00000
15 -10.7310 2.00000
16 -9.4342 2.00000
17 -8.0943 2.00000
18 -8.0177 2.00000
19 -7.7967 2.00000
20 -7.7425 2.00000
21 -6.9749 2.00000
22 -6.8599 2.00000
23 -6.8230 2.00000
24 -6.7963 2.00000
25 -6.7042 2.00000
26 -6.5740 2.00000
27 -6.2896 2.00426
28 -6.2024 2.02037
29 -6.1360 2.04704
30 -6.0485 2.06918
31 -6.0353 2.06392
32 -5.9350 1.82663
33 -5.9324 1.81461
34 -5.9105 1.69816
35 -5.9057 1.66975
36 -5.8870 1.54788
37 -5.8805 1.50167
38 -5.8732 1.44851
39 -5.8579 1.33066
40 -5.8499 1.26680
41 -5.8226 1.03932
42 -5.8153 0.97749
43 -5.8113 0.94367
44 -5.8098 0.93127
45 -5.8003 0.85189
46 -5.7976 0.82881
47 -5.7952 0.80875
48 -5.7835 0.71376
49 -5.7759 0.65274
50 -5.7643 0.56365
51 -5.7628 0.55252
52 -5.7624 0.54939
53 -5.7446 0.42318
54 -5.7399 0.39242
55 -5.7383 0.38175
56 -5.7329 0.34733
57 -5.7282 0.31883
58 -5.7234 0.29081
59 -5.7139 0.23789
60 -5.6611 0.02836
61 -5.6359 -0.02628
62 -5.5957 -0.06629
63 -5.5073 -0.05047
64 -5.2148 -0.00017
65 -5.1711 -0.00005
66 -5.0275 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.991 27.901 0.000 0.000 0.000 0.001 0.001 0.000
27.901 38.945 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.000 0.000 8.208 0.001 0.001
0.000 0.001 0.000 4.399 0.000 0.001 8.210 0.001
0.000 0.000 0.000 0.000 4.398 0.001 0.001 8.208
0.001 0.001 8.208 0.001 0.001 15.328 0.002 0.001
0.001 0.001 0.001 8.210 0.001 0.002 15.332 0.002
0.000 0.000 0.001 0.001 8.208 0.001 0.002 15.328
total augmentation occupancy for first ion, spin component: 1
1.497 0.196 -0.017 -0.020 -0.003 0.003 0.006 0.001
0.196 0.027 0.004 -0.000 -0.001 0.001 0.001 0.000
-0.017 0.004 0.490 -0.031 -0.018 0.031 -0.002 -0.001
-0.020 -0.000 -0.031 0.427 -0.029 -0.002 0.028 -0.002
-0.003 -0.001 -0.018 -0.029 0.489 -0.001 -0.002 0.032
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.028 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -0.41735 -154.28523 -47.16151 -136.32569 -106.08857 -143.39285
Hartree 950.04539 844.08867 877.30639 -79.51422 -97.34780 -68.13473
E(xc) -295.62454 -296.05095 -295.76040 -0.48098 -0.12898 -0.24607
Local -1816.52159 -1577.96582 -1691.11710 200.96135 195.22949 182.36230
n-local -20.97747 -20.69715 -18.03639 -0.13251 -2.95545 -1.34362
augment 11.26247 10.39769 11.31941 0.33182 0.85857 0.68634
Kinetic 1145.40125 1162.90276 1138.94077 19.01321 15.79924 21.66700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9255396 -25.7037298 -18.6025416 3.8529826 5.3664961 -8.4016284
in kB -6.7730152 -8.3195825 -6.0211253 1.2471033 1.7369855 -2.7193734
external PRESSURE = -7.0379077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.256E+01 -.119E+01 0.171E+02 -.264E+01 0.104E+01 -.173E+02 0.112E+00 0.208E+00 0.367E+00 0.301E-02 -.117E-02 -.235E-02
-.307E+00 0.102E+02 0.853E+01 -.306E+00 -.109E+02 -.957E+01 0.959E+00 0.112E+01 0.166E+01 -.211E-05 -.606E-03 -.718E-03
-.267E+01 0.207E+02 0.646E+01 0.284E+01 -.219E+02 -.630E+01 -.236E+00 0.142E+01 -.195E+00 0.157E-02 -.544E-04 -.526E-03
0.181E+02 -.167E+02 0.644E+01 -.282E+02 0.302E+02 -.115E+02 0.101E+02 -.134E+02 0.508E+01 0.368E-03 0.816E-04 0.100E-02
-.208E+01 -.213E+02 -.813E+01 0.273E+01 0.239E+02 0.964E+01 -.110E+01 -.451E+01 -.255E+01 -.970E-04 -.790E-03 0.173E-03
0.405E+02 -.542E+02 0.496E+02 -.397E+02 0.682E+02 -.530E+02 0.187E+01 -.160E+02 0.719E+01 0.132E-02 -.279E-03 0.386E-03
0.859E+02 -.120E+02 -.110E+03 -.952E+02 0.131E+02 0.122E+03 0.405E+01 -.593E+00 -.501E+01 -.140E-02 0.101E-02 -.208E-02
0.548E+01 0.106E+02 0.166E+02 -.463E+01 -.100E+02 -.238E+02 -.109E+01 -.526E+00 0.101E+02 -.149E-03 0.573E-03 -.295E-03
-.586E+01 0.238E+01 -.108E+02 0.171E+02 -.311E+01 0.457E+01 -.141E+02 0.961E+00 0.781E+01 -.412E-02 0.903E-03 0.248E-02
-.864E+02 0.632E+01 0.122E+03 0.947E+02 -.893E+01 -.131E+03 -.299E+01 0.302E+01 0.110E+01 0.115E-02 0.422E-03 -.489E-02
-.648E+02 -.954E+01 0.473E+02 0.936E+02 -.192E+01 -.720E+02 -.290E+02 0.109E+02 0.251E+02 -.441E-02 0.367E-02 0.205E-02
-.640E+01 0.748E+02 -.382E+02 0.668E+01 -.758E+02 0.384E+02 -.156E+00 0.174E+01 -.690E+00 -.924E-02 0.109E-02 0.975E-02
-.902E+00 -.451E+01 -.497E+01 -.287E+01 0.622E+01 0.718E+01 0.545E+01 -.233E+01 -.296E+01 0.156E-02 -.992E-03 0.533E-02
-.419E+02 -.262E+01 -.783E+02 0.476E+02 0.950E+00 0.852E+02 -.876E+01 0.287E+01 -.108E+02 0.232E-02 -.105E-02 0.409E-03
0.261E+02 -.110E+01 -.164E+02 -.256E+02 0.104E+01 0.161E+02 0.236E+01 -.174E+00 -.131E+01 0.121E-01 -.913E-03 -.686E-02
-.299E+01 -.750E+00 -.372E+01 0.298E+01 0.734E+00 0.369E+01 0.829E-02 0.132E-01 0.182E-01 0.275E-03 0.235E-03 0.410E-03
0.118E+01 0.129E+01 -.120E+01 -.122E+01 -.131E+01 0.120E+01 0.509E-02 0.172E-01 0.234E-01 0.128E-02 0.326E-03 0.125E-03
-.256E+01 0.209E+01 -.286E+01 0.166E+01 -.156E+01 0.243E+01 -.129E+00 0.866E-01 -.877E-01 0.152E-03 -.288E-03 0.106E-03
0.191E+02 -.871E+01 -.304E+01 -.199E+02 0.902E+01 0.329E+01 0.307E+01 -.146E+01 -.818E+00 0.562E-03 -.437E-03 0.299E-03
0.546E+02 -.296E+02 -.508E+02 -.603E+02 0.317E+02 0.561E+02 0.572E+01 -.221E+01 -.509E+01 -.321E-02 0.149E-02 0.265E-02
-.158E+01 -.685E+01 -.292E+01 0.158E+01 0.681E+01 0.289E+01 -.657E-02 0.112E-01 0.150E-01 -.405E-03 0.140E-03 0.553E-03
0.440E+01 0.111E+02 -.104E+02 -.390E+01 -.959E+01 0.891E+01 0.176E+00 0.454E+00 -.500E+00 0.180E-05 0.367E-03 -.297E-03
-.151E+02 0.977E+00 0.567E+01 0.160E+02 -.136E+01 -.584E+01 -.314E+01 0.119E+01 0.726E+00 0.411E-03 -.393E-03 0.149E-03
0.472E+01 0.765E+01 -.240E+01 -.465E+01 -.758E+01 0.242E+01 -.376E-01 -.221E-01 -.145E-01 0.466E-03 0.486E-04 0.481E-03
0.696E+00 -.454E+01 0.214E+00 -.709E+00 0.462E+01 -.304E+00 -.778E-02 0.210E-01 -.162E-01 -.181E-03 0.204E-03 -.107E-03
0.226E+02 0.382E+02 0.115E+02 -.237E+02 -.423E+02 -.115E+02 0.131E+01 0.478E+01 0.906E-01 0.345E-03 0.107E-03 0.195E-03
-.563E+01 0.171E+01 0.823E+01 0.428E+01 -.108E+01 -.760E+01 0.944E-01 0.483E-01 0.654E-01 -.120E-03 -.230E-03 0.573E-03
0.581E+00 0.536E+00 0.138E+01 -.557E+00 -.651E+00 -.128E+01 0.773E-02 -.676E-02 0.118E-02 -.594E-03 0.280E-03 -.376E-03
0.222E+01 -.111E+02 0.101E+02 -.209E+01 0.102E+02 -.931E+01 0.330E-01 -.122E+00 0.757E-01 -.299E-03 0.203E-03 -.595E-03
-.182E+01 -.183E+01 -.292E+01 0.240E+01 0.106E+01 0.293E+01 0.663E-01 -.178E+00 -.942E-01 0.188E-03 -.461E-04 0.130E-03
0.334E+01 -.596E+00 0.597E+00 -.335E+01 0.584E+00 -.550E+00 0.264E-01 -.197E-03 0.376E-02 0.951E-04 0.227E-03 0.109E-03
-.141E+01 -.139E+01 0.631E+01 0.160E+01 0.116E+01 -.601E+01 0.249E-01 -.153E-01 0.165E-01 0.357E-03 0.254E-03 0.298E-04
-.102E+01 -.965E+00 0.287E+01 0.966E+00 0.965E+00 -.278E+01 -.393E-01 0.198E-01 0.470E-01 0.136E-03 0.425E-05 0.631E-05
0.674E+01 -.433E+01 -.358E+01 -.665E+01 0.430E+01 0.352E+01 -.175E-01 -.793E-02 -.581E-02 0.397E-04 -.119E-03 -.684E-04
-.449E+01 -.485E+01 0.728E+01 0.438E+01 0.502E+01 -.736E+01 -.339E-01 0.230E-01 -.871E-01 0.192E-03 0.347E-03 0.278E-03
-.194E+01 -.229E+00 -.121E+02 0.279E+01 -.766E+00 0.139E+02 -.138E+01 0.159E+01 -.317E+01 -.127E-02 0.203E-03 0.829E-03
0.138E+01 -.117E+02 0.186E+02 -.221E+01 0.127E+02 -.205E+02 0.904E+00 -.155E+01 0.316E+01 -.811E-03 0.594E-04 0.433E-03
-.215E+02 0.307E+02 -.117E+02 0.245E+02 -.347E+02 0.133E+02 -.302E+01 0.403E+01 -.158E+01 -.430E-03 0.763E-03 -.110E-03
-----------------------------------------------------------------------------------------------
0.288E+02 0.856E+01 -.276E+02 0.142E-13 0.142E-13 -.568E-13 -.288E+02 -.857E+01 0.276E+02 0.120E-02 0.564E-02 0.968E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.035344 0.058974 0.119624
20.87817 3.52218 6.74996 0.346549 0.396498 0.622410
8.30975 1.97573 10.59189 -0.061728 0.217353 -0.036412
21.92550 7.86387 1.22245 -0.015883 0.047916 -0.023353
1.56200 14.13733 7.07516 -0.456976 -1.940801 -1.037266
4.76404 12.01064 12.60875 2.753051 -1.862926 3.883488
17.51267 6.90469 9.17978 -5.313069 0.519633 7.073776
1.07749 11.76136 5.76525 -0.241000 0.106706 2.944710
11.80990 4.87186 3.01742 -2.835381 0.234144 1.592087
18.22057 6.83505 8.23621 5.321204 0.407085 -8.081828
15.34937 5.38133 13.34218 -0.209729 -0.550695 0.306946
14.84607 3.05811 -0.00198 0.115724 0.720284 -0.473703
9.20316 8.18332 12.36843 1.686456 -0.621659 -0.747686
5.98552 11.48540 14.20933 -3.087710 1.198379 -3.928462
10.59508 4.96545 3.69973 2.853638 -0.241281 -1.618767
9.89446 13.80793 1.04360 -0.005443 -0.002280 -0.003918
6.04028 3.78690 2.17312 -0.031975 -0.005528 0.023606
2.31834 3.76884 10.09065 -1.025622 0.621773 -0.519236
7.71435 4.49098 10.79994 2.313696 -1.156520 -0.567984
14.64281 5.66459 13.96266 -0.004382 -0.085859 0.235685
16.70429 9.47758 14.67506 -0.005834 -0.024546 -0.012037
0.61295 10.47139 7.25061 0.676875 1.950194 -1.966850
8.50339 4.13437 10.60446 -2.291953 0.805435 0.557860
5.22560 7.64491 13.56176 0.040071 0.047140 0.005234
15.87521 11.45952 9.70799 -0.020780 0.109493 -0.106446
4.44046 10.89775 12.56413 0.235217 0.644358 0.086088
11.28570 7.35893 11.75028 -1.257702 0.675081 0.694599
15.15467 14.46304 7.23748 0.031387 -0.122367 0.099742
17.91631 8.88019 6.61114 0.156958 -1.098468 0.892648
0.48509 4.89606 9.18803 0.651063 -0.949059 -0.081522
0.53737 9.68696 12.02716 0.018627 -0.011439 0.050527
7.04996 13.58771 8.98680 0.222222 -0.246977 0.314129
2.30412 2.02412 3.77934 -0.089188 0.019522 0.140931
2.29356 12.64368 0.46099 0.069052 -0.037505 -0.070964
8.19463 11.08174 10.63813 -0.138644 0.188754 -0.165930
13.10916 6.85295 12.67293 -0.529843 0.594008 -1.421153
12.81252 7.20447 11.96422 0.078077 -0.594024 1.254128
0.57715 6.99367 1.56582 0.017634 -0.010792 -0.034703
-----------------------------------------------------------------------------------
total drift: -0.020893 0.002978 0.007821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.5841662185 eV
energy without entropy= -63.5935135561 energy(sigma->0) = -64.25394866
d Force = 0.5456889E+01[ 0.145E+01, 0.946E+01] d Energy = 0.7703021E+01-0.225E+01
d Force =-0.1317956E+03[-0.165E+03,-0.986E+02] d Ewald =-0.1273868E+03-0.441E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.145E+02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.8296
eigenvalue spectrum of G is 7.6422 1.0104 0.1718 2.4940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3519535E+01 (-0.8574541E+02)
number of electron 88.0000019 magnetization
augmentation part 1.3489799 magnetization
free energy = -0.681036928974E+02 energy without entropy= -0.672719458454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6055112E+02 (-0.2630420E+02)
number of electron 87.9999987 magnetization
augmentation part 0.9934812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2973
0.2973
free energy = -0.128654815512E+03 energy without entropy= -0.128643518250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3974473E+02 (-0.1169229E+02)
number of electron 88.0000017 magnetization
augmentation part 2.5292391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2629
0.2629 0.2629
free energy = -0.889100878490E+02 energy without entropy= -0.889266729168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1373747E+02 (-0.1140454E+02)
number of electron 88.0000001 magnetization
augmentation part 2.3560724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2220
0.2523 0.2523 0.1613
free energy = -0.751726220160E+02 energy without entropy= -0.750273656813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2564590E+01 (-0.1034779E+02)
number of electron 88.0000009 magnetization
augmentation part 2.9994143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
0.2582 0.2582 0.2095 0.1161
free energy = -0.726080320068E+02 energy without entropy= -0.724913198031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6117113E+01 (-0.1707332E+01)
number of electron 87.9999993 magnetization
augmentation part 2.3887393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1954
0.2547 0.2547 0.2460 0.1108 0.1108
free energy = -0.664909192055E+02 energy without entropy= -0.663161653194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2218983E+01 (-0.1198082E+01)
number of electron 88.0000011 magnetization
augmentation part 2.7211117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
0.2662 0.2662 0.2712 0.1361 0.1361 0.0851
free energy = -0.642719359308E+02 energy without entropy= -0.641938714996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2304470E+00 (-0.1095223E+01)
number of electron 88.0000005 magnetization
augmentation part 1.8220896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2054
0.3830 0.3830 0.2461 0.1355 0.1355 0.0774 0.0774
free energy = -0.645023829462E+02 energy without entropy= -0.640908572836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2880916E+01 (-0.4638595E+00)
number of electron 87.9999984 magnetization
augmentation part 2.2496527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
0.4166 0.4166 0.2170 0.1408 0.1408 0.0845 0.0845 0.0550
free energy = -0.616214673166E+02 energy without entropy= -0.613028901804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5637448E+00 (-0.6024684E+00)
number of electron 88.0000012 magnetization
augmentation part 1.6646784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
0.4509 0.4509 0.2020 0.2020 0.1226 0.1226 0.0804 0.0804 0.0365
free energy = -0.610577225485E+02 energy without entropy= -0.604749443183E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9218071E+00 (-0.2546765E+00)
number of electron 88.0000002 magnetization
augmentation part 1.4846646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.4869 0.4869 0.2348 0.2348 0.1312 0.1312 0.0820 0.0820 0.0438 0.0438
free energy = -0.601359154336E+02 energy without entropy= -0.594284080120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6678291E+00 (-0.4761407E+00)
number of electron 88.0000002 magnetization
augmentation part 1.6640128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
0.5182 0.5182 0.2476 0.2476 0.1304 0.1304 0.0933 0.0933 0.0749 0.0384
0.0384
free energy = -0.594680863156E+02 energy without entropy= -0.588622241053E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7290309E+00 (-0.3203807E+00)
number of electron 88.0000000 magnetization
augmentation part 2.3988149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2193
0.6346 0.6346 0.2828 0.2588 0.2588 0.1260 0.1260 0.0881 0.0881 0.0561
0.0389 0.0389
free energy = -0.587390554166E+02 energy without entropy= -0.582577684656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9428814E-01 (-0.3453733E+00)
number of electron 87.9999990 magnetization
augmentation part 1.7608667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
0.7406 0.7406 0.3412 0.2709 0.2709 0.1305 0.1305 0.0855 0.0855 0.0688
0.0420 0.0420 0.0367
free energy = -0.588333435574E+02 energy without entropy= -0.581602773271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9545078E+00 (-0.2745902E+00)
number of electron 87.9999991 magnetization
augmentation part 1.9321682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
0.8017 0.8017 0.3548 0.2694 0.2694 0.1299 0.1299 0.1266 0.0847 0.0847
0.0544 0.0414 0.0414 0.0396
free energy = -0.578788357395E+02 energy without entropy= -0.571573949078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3731818E+00 (-0.2437441E+00)
number of electron 87.9999998 magnetization
augmentation part 1.7507581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
0.8262 0.8262 0.2641 0.2641 0.2804 0.2804 0.1264 0.1264 0.0913 0.0845
0.0845 0.0570 0.0408 0.0408 0.0378
free energy = -0.575056539762E+02 energy without entropy= -0.565817027127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3151318E-02 (-0.1975334E+00)
number of electron 87.9999996 magnetization
augmentation part 1.4839088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2344
0.8438 0.8438 0.3464 0.3464 0.2589 0.2589 0.1946 0.1291 0.1291 0.0852
0.0852 0.0625 0.0458 0.0410 0.0410 0.0391
free energy = -0.575025026584E+02 energy without entropy= -0.566271758231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1743399E-01 (-0.1665771E+00)
number of electron 87.9999995 magnetization
augmentation part 2.1346646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
0.8801 0.8801 0.3651 0.3651 0.2670 0.2670 0.2427 0.1281 0.1281 0.0891
0.0830 0.0830 0.0610 0.0412 0.0412 0.0459 0.0389
free energy = -0.574850686635E+02 energy without entropy= -0.567641886503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1197556E+00 (-0.2757201E-01)
number of electron 87.9999998 magnetization
augmentation part 2.0948628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2588
0.9961 0.9961 0.4779 0.4779 0.3132 0.2593 0.2593 0.1544 0.1288 0.1288
0.0849 0.0849 0.0694 0.0621 0.0413 0.0413 0.0391 0.0444
free energy = -0.573653130252E+02 energy without entropy= -0.566134081344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1859207E-01 (-0.1215951E+00)
number of electron 88.0000006 magnetization
augmentation part 2.0790698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
1.1483 1.1483 0.6136 0.6136 0.3382 0.2579 0.2579 0.1997 0.1289 0.1289
0.0897 0.0846 0.0846 0.0631 0.0580 0.0412 0.0412 0.0390 0.0446
free energy = -0.573839050915E+02 energy without entropy= -0.567057606182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4435272E-02 (-0.1899079E+00)
number of electron 88.0000010 magnetization
augmentation part 1.3997472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2774
1.1212 1.1212 0.6661 0.6661 0.3761 0.2598 0.2598 0.1949 0.1288 0.1288
0.0874 0.0874 0.0823 0.0823 0.0598 0.0598 0.0413 0.0413 0.0444 0.0391
free energy = -0.573794698192E+02 energy without entropy= -0.564769835377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1800679E+00 (-0.1085868E+00)
number of electron 88.0000006 magnetization
augmentation part 1.4603348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
1.0064 1.0064 0.7500 0.7500 0.4640 0.2609 0.2609 0.2015 0.1286 0.1286
0.1315 0.1315 0.0846 0.0846 0.0632 0.0624 0.0413 0.0413 0.0391 0.0445
0.0560
free energy = -0.571994019275E+02 energy without entropy= -0.561295624469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1939061E-01 (-0.7999096E-01)
number of electron 88.0000009 magnetization
augmentation part 1.6597427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
0.9909 0.9909 1.0143 0.5381 0.5381 0.2589 0.2589 0.1956 0.1519 0.1519
0.1289 0.1289 0.0849 0.0849 0.0738 0.0643 0.0413 0.0413 0.0391 0.0443
0.0565 0.0535
free energy = -0.571800113182E+02 energy without entropy= -0.561056820253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7529497E-01 (-0.4648272E-01)
number of electron 88.0000006 magnetization
augmentation part 1.5381911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
1.1404 0.9717 0.9717 0.5332 0.5332 0.3136 0.3136 0.2462 0.2462 0.1909
0.1288 0.1288 0.1079 0.0843 0.0843 0.0656 0.0656 0.0413 0.0413 0.0391
0.0444 0.0552 0.0552
free energy = -0.571047163485E+02 energy without entropy= -0.560520807957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3921956E+00 (-0.1117274E+00)
number of electron 88.0000003 magnetization
augmentation part 1.1430027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2882
1.3193 0.9101 0.9101 0.8769 0.4303 0.4303 0.3207 0.2508 0.2508 0.1959
0.1287 0.1287 0.1144 0.0842 0.0842 0.0775 0.0649 0.0649 0.0413 0.0413
0.0391 0.0443 0.0563 0.0525
free energy = -0.574969119838E+02 energy without entropy= -0.565050195511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1290690E+00 (-0.5991804E-01)
number of electron 88.0000011 magnetization
augmentation part 1.1041118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
1.6214 0.9139 0.9139 0.8035 0.4665 0.4665 0.3223 0.2525 0.2525 0.1947
0.1287 0.1287 0.1015 0.1015 0.0849 0.0849 0.0833 0.0660 0.0391 0.0413
0.0413 0.0606 0.0443 0.0546 0.0509
free energy = -0.573678430219E+02 energy without entropy= -0.564233756912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 27) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9272339E-01 (-0.5210543E-01)
number of electron 88.0000009 magnetization
augmentation part 1.1338878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2947
1.7578 0.9628 0.9628 0.6586 0.5334 0.5334 0.3553 0.2545 0.2545 0.1899
0.1287 0.1287 0.1212 0.1212 0.0845 0.0845 0.0783 0.0673 0.0391 0.0413
0.0413 0.0604 0.0443 0.0540 0.0540 0.0496
free energy = -0.572751196337E+02 energy without entropy= -0.562665768592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 28) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1349839E+00 (-0.2826259E-01)
number of electron 88.0000011 magnetization
augmentation part 1.3413686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
1.9906 1.0632 1.0632 0.6885 0.5433 0.5433 0.3038 0.2560 0.2560 0.2011
0.1883 0.1883 0.1287 0.1287 0.1381 0.0845 0.0845 0.0763 0.0653 0.0653
0.0413 0.0413 0.0391 0.0592 0.0443 0.0543 0.0508
free energy = -0.571401357739E+02 energy without entropy= -0.561535966649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1790345E-01 (-0.1225037E+00)
number of electron 88.0000005 magnetization
augmentation part 1.9095198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
2.1034 1.0495 1.0495 0.7841 0.5159 0.5159 0.2559 0.2559 0.2180 0.2180
0.2150 0.2150 0.1287 0.1287 0.1507 0.0846 0.0846 0.0809 0.0685 0.0685
0.0391 0.0413 0.0413 0.0640 0.0589 0.0443 0.0539 0.0507
free energy = -0.571580392266E+02 energy without entropy= -0.562496351726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 30) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2111708E-01 (-0.1761433E-01)
number of electron 88.0000002 magnetization
augmentation part 1.9065324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
2.1558 1.0048 1.0048 0.8835 0.4829 0.4829 0.2976 0.2976 0.2908 0.2511
0.2511 0.1923 0.1923 0.1287 0.1287 0.1442 0.0845 0.0845 0.0767 0.0703
0.0413 0.0413 0.0391 0.0636 0.0636 0.0443 0.0583 0.0540 0.0505
free energy = -0.571369221482E+02 energy without entropy= -0.562197981511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2136541E-01 (-0.2680207E-01)
number of electron 88.0000009 magnetization
augmentation part 1.6904734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
2.1663 0.9965 0.9965 0.9303 0.5096 0.5096 0.4486 0.2991 0.2991 0.2511
0.2511 0.1831 0.1831 0.1287 0.1287 0.1519 0.0845 0.0845 0.0793 0.0700
0.0700 0.0391 0.0413 0.0413 0.0654 0.0443 0.0613 0.0578 0.0540 0.0505
free energy = -0.571155567399E+02 energy without entropy= -0.561265317063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 32) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.9297954E-01 (-0.4450177E-01)
number of electron 88.0000007 magnetization
augmentation part 1.3348210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
2.2050 1.0123 1.0123 0.8751 0.6501 0.5170 0.5170 0.2791 0.2791 0.2501
0.2501 0.1804 0.1804 0.1817 0.1287 0.1287 0.1270 0.0844 0.0844 0.0799
0.0391 0.0413 0.0413 0.0707 0.0443 0.0664 0.0629 0.0506 0.0570 0.0570
0.0536
free energy = -0.572085362810E+02 energy without entropy= -0.561397704982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1115110E+00 (-0.2617156E-01)
number of electron 88.0000006 magnetization
augmentation part 1.6023967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
2.2248 1.0094 1.0094 0.8191 0.8191 0.5145 0.5145 0.2839 0.2839 0.2515
0.2515 0.1914 0.1694 0.1694 0.1287 0.1287 0.1323 0.1323 0.0845 0.0845
0.0784 0.0391 0.0413 0.0413 0.0699 0.0443 0.0645 0.0645 0.0578 0.0578
0.0537 0.0506
free energy = -0.570970252493E+02 energy without entropy= -0.560718317844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1643612E-01 (-0.9509150E-02)
number of electron 88.0000004 magnetization
augmentation part 1.7690118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
2.2311 0.9973 0.9973 1.0596 0.8023 0.5497 0.5497 0.3446 0.3446 0.2547
0.2547 0.2047 0.2047 0.1991 0.1991 0.1287 0.1287 0.1431 0.0845 0.0845
0.0790 0.0391 0.0413 0.0413 0.0721 0.0443 0.0654 0.0654 0.0622 0.0582
0.0507 0.0551 0.0536
free energy = -0.571134613711E+02 energy without entropy= -0.561398908829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7274239E-02 (-0.2374173E-02)
number of electron 88.0000005 magnetization
augmentation part 1.7969701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3255
2.2752 1.0011 1.0011 1.0432 0.7955 0.5510 0.5510 0.5424 0.4214 0.2531
0.2531 0.2389 0.2389 0.2129 0.1964 0.1964 0.1287 0.1287 0.1416 0.0845
0.0845 0.0804 0.0391 0.0413 0.0413 0.0709 0.0443 0.0659 0.0648 0.0624
0.0581 0.0507 0.0554 0.0536
free energy = -0.571207356106E+02 energy without entropy= -0.561539510234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 36) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4656521E-02 (-0.9635856E-03)
number of electron 88.0000005 magnetization
augmentation part 1.7726259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3360
2.3462 0.9982 0.9982 1.0420 1.0420 0.6776 0.5548 0.5548 0.4290 0.2521
0.2521 0.2462 0.2462 0.2145 0.2145 0.1968 0.1968 0.1287 0.1287 0.1422
0.0845 0.0845 0.0801 0.0391 0.0413 0.0413 0.0443 0.0710 0.0653 0.0653
0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571160790895E+02 energy without entropy= -0.561319367027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1204157E-02 (-0.6291010E-03)
number of electron 88.0000005 magnetization
augmentation part 1.7406961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3452
2.4370 1.2224 1.2224 0.9910 0.9910 0.5664 0.5664 0.5429 0.5429 0.2903
0.2529 0.2529 0.2370 0.2370 0.2322 0.2022 0.2022 0.1287 0.1287 0.1445
0.1392 0.0845 0.0845 0.0801 0.0391 0.0413 0.0413 0.0710 0.0443 0.0653
0.0653 0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571172832468E+02 energy without entropy= -0.561243585070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1435463E-02 (-0.5544455E-03)
number of electron 88.0000005 magnetization
augmentation part 1.7624226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3535
2.4966 1.4468 1.1877 0.9864 0.9864 0.5954 0.5954 0.5592 0.5592 0.2983
0.2983 0.2523 0.2523 0.2398 0.2398 0.2398 0.2042 0.2042 0.1287 0.1287
0.1426 0.1388 0.0845 0.0845 0.0801 0.0391 0.0413 0.0413 0.0710 0.0443
0.0653 0.0653 0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571187187097E+02 energy without entropy= -0.561208683590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 39) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9554955E-02 (-0.2472438E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7325784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
2.4877 1.5474 1.1378 0.9834 0.9834 0.6826 0.6826 0.4946 0.4946 0.3653
0.3653 0.2529 0.2529 0.2315 0.2315 0.2317 0.2317 0.2018 0.2018 0.1287
0.1287 0.1442 0.1389 0.0845 0.0845 0.0801 0.0391 0.0413 0.0413 0.0710
0.0443 0.0653 0.0653 0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571282736646E+02 energy without entropy= -0.561144474323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 40) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1067906E-02 (-0.2529212E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7460442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
2.4896 1.3271 1.3271 0.9810 0.9810 0.7981 0.7981 0.5387 0.5387 0.4593
0.4593 0.2531 0.2531 0.2344 0.2344 0.2493 0.2493 0.2002 0.2002 0.1914
0.1287 0.1287 0.1426 0.1379 0.0845 0.0845 0.0801 0.0391 0.0413 0.0413
0.0443 0.0710 0.0653 0.0653 0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571272057581E+02 energy without entropy= -0.561169668950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 41) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1910934E-02 (-0.1094240E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7350333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3876
2.5775 1.6603 1.2465 0.9854 0.9854 0.9424 0.9424 0.5852 0.5852 0.5433
0.5433 0.3297 0.3297 0.2529 0.2529 0.2338 0.2338 0.2326 0.2005 0.2005
0.2035 0.1287 0.1287 0.1432 0.1382 0.0845 0.0845 0.0801 0.0391 0.0413
0.0413 0.0443 0.0710 0.0653 0.0653 0.0623 0.0581 0.0507 0.0554 0.0536
free energy = -0.571252948237E+02 energy without entropy= -0.561116856812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 42) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6093609E-03 (-0.2828746E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7745423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
2.5677 1.6175 1.6175 0.9814 0.9814 0.8167 0.8167 0.7539 0.7539 0.5328
0.5328 0.3839 0.3839 0.2529 0.2529 0.2841 0.2341 0.2341 0.2436 0.2006
0.2006 0.1994 0.1287 0.1287 0.1432 0.1382 0.0845 0.0845 0.0801 0.0391
0.0413 0.0413 0.0443 0.0710 0.0653 0.0653 0.0623 0.0581 0.0507 0.0554
0.0536
free energy = -0.571259041846E+02 energy without entropy= -0.561272604953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2033316E-02 (-0.2736146E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7396584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.7712 2.0095 1.3456 0.9751 0.9751 0.8767 0.8767 0.8273 0.8273 0.5432
0.5432 0.4944 0.4002 0.3035 0.3035 0.2529 0.2529 0.2339 0.2339 0.2304
0.2005 0.2005 0.2004 0.1287 0.1287 0.1432 0.1382 0.0845 0.0845 0.0801
0.0391 0.0413 0.0413 0.0443 0.0710 0.0653 0.0653 0.0623 0.0581 0.0507
0.0554 0.0536
free energy = -0.571279375009E+02 energy without entropy= -0.561192787061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 44) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1315519E-02 (-0.1114395E-03)
number of electron 88.0000004 magnetization
augmentation part 1.7576911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4274
2.8699 2.1582 1.3367 0.9715 0.9715 0.9469 0.9469 0.9561 0.9561 0.5396
0.5396 0.5044 0.5044 0.3352 0.3352 0.2529 0.2529 0.2339 0.2339 0.2646
0.2297 0.2004 0.2004 0.2009 0.1287 0.1287 0.1432 0.1382 0.0845 0.0845
0.0801 0.0391 0.0413 0.0413 0.0443 0.0710 0.0653 0.0653 0.0623 0.0581
0.0507 0.0554 0.0536
free energy = -0.571292530196E+02 energy without entropy= -0.561240693064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 45) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4611370E-03 (-0.1068570E-04)
number of electron 88.0000004 magnetization
augmentation part 1.7592477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
3.3543 2.4637 1.5890 0.9719 0.9719 0.9437 0.9437 0.8837 0.8837 0.6440
0.6440 0.5408 0.5408 0.4138 0.3423 0.3423 0.2529 0.2529 0.2866 0.2339
0.2339 0.2313 0.2004 0.2004 0.2007 0.1287 0.1287 0.1432 0.1382 0.0845
0.0845 0.0801 0.0391 0.0413 0.0413 0.0443 0.0710 0.0653 0.0653 0.0623
0.0581 0.0507 0.0554 0.0536
free energy = -0.571297141566E+02 energy without entropy= -0.561252748803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 46) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2853363E-03 (-0.4419287E-04)
number of electron 88.0000004 magnetization
augmentation part 1.7455524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
3.8483 2.4940 1.5050 1.2521 1.2521 0.9283 0.9283 0.6880 0.6880 0.4959
0.4959 0.5554 0.5554 0.3609 0.3457 0.3457 0.2587 0.2398 0.2398 0.1827
0.1427 0.1067 0.1067 0.0154 0.0311 0.0311 0.0797 0.0762 0.0744 0.0405
0.0685 0.0480 0.0480 0.0639 0.0603 0.0603 0.0604 0.0527 0.0527 0.0526
free energy = -0.571299994929E+02 energy without entropy= -0.561217855945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 47) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3552039E-03 (-0.4739877E-05)
number of electron 88.0000004 magnetization
augmentation part 1.7431162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
4.2883 2.4601 1.6821 1.2371 1.2371 1.1285 1.1285 0.6980 0.6980 0.5300
0.5300 0.5369 0.5369 0.4837 0.3927 0.3458 0.3458 0.2671 0.2310 0.1954
0.1954 0.1440 0.1092 0.1092 0.0149 0.0313 0.0313 0.0798 0.0798 0.0737
0.0406 0.0478 0.0478 0.0635 0.0635 0.0607 0.0607 0.0584 0.0508 0.0530
0.0530
free energy = -0.571303546968E+02 energy without entropy= -0.561217571680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 48) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3766823E-04 (-0.1308895E-05)
number of electron 88.0000004 magnetization
augmentation part 1.7445437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
4.4295 2.4366 1.6038 1.6038 1.3614 1.3614 0.7575 0.7575 0.7188 0.7188
0.5179 0.5179 0.5428 0.5428 0.5405 0.3686 0.3476 0.3476 0.2666 0.2256
0.2042 0.2042 0.1441 0.1091 0.1091 0.0151 0.0300 0.0300 0.0798 0.0798
0.0736 0.0403 0.0448 0.0507 0.0507 0.0643 0.0628 0.0591 0.0591 0.0583
0.0513 0.0513
free energy = -0.571303923650E+02 energy without entropy= -0.561218710847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 49) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.7643576E-04 (-0.4981597E-05)
number of electron 88.0000004 magnetization
augmentation part 1.7473757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5422
4.8077 2.4810 1.8817 1.3799 1.3799 1.3623 1.0836 1.0836 0.7098 0.7098
0.5514 0.5514 0.5682 0.5533 0.5533 0.4408 0.3600 0.3468 0.3468 0.2673
0.2231 0.2052 0.2052 0.1441 0.1086 0.1086 0.0150 0.0798 0.0798 0.0299
0.0299 0.0737 0.0393 0.0642 0.0630 0.0598 0.0598 0.0579 0.0495 0.0495
0.0518 0.0490 0.0490
free energy = -0.571304688008E+02 energy without entropy= -0.561226787683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 50) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1237495E-03 (-0.1149791E-05)
number of electron 88.0000004 magnetization
augmentation part 1.7487189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5767
5.3426 2.4594 1.9545 1.5086 1.5086 1.5192 1.5192 0.9799 0.9799 0.6991
0.6991 0.4825 0.4825 0.5518 0.5518 0.4759 0.4388 0.3494 0.3494 0.3453
0.2673 0.2214 0.2129 0.2129 0.1435 0.1084 0.1084 0.0142 0.0283 0.0795
0.0795 0.0315 0.0740 0.0386 0.0646 0.0616 0.0616 0.0625 0.0570 0.0503
0.0503 0.0521 0.0480 0.0480
free energy = -0.571305925502E+02 energy without entropy= -0.561234029149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 51) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3780259E-04 (-0.1538735E-05)
number of electron 88.0000004 magnetization
augmentation part 1.7467318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5491
5.5679 2.3056 2.3056 1.4345 1.2145 1.2145 0.9673 0.6644 0.6644 0.6048
0.5525 0.5525 0.3645 0.3645 0.3907 0.3752 0.3752 0.2514 0.2514 0.2327
0.1531 0.1531 0.1356 0.0168 0.0826 0.0826 0.0258 0.0258 0.0722 0.0341
0.0401 0.0401 0.0454 0.0646 0.0627 0.0511 0.0559 0.0559 0.0576 0.0555
free energy = -0.571306303528E+02 energy without entropy= -0.561226486652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 52) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1282777E-04 (-0.4545860E-06)
number of electron 88.0000004 magnetization
augmentation part 1.7472787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
5.7672 2.5560 2.4465 1.7551 1.4182 1.4182 0.8695 0.8695 0.5715 0.5715
0.6207 0.5762 0.5762 0.3660 0.3660 0.4352 0.4239 0.3736 0.2531 0.2326
0.1948 0.1531 0.1199 0.1037 0.0168 0.0801 0.0801 0.0259 0.0259 0.0327
0.0398 0.0398 0.0673 0.0673 0.0451 0.0501 0.0627 0.0559 0.0559 0.0576
0.0555
free energy = -0.571306431806E+02 energy without entropy= -0.561229347585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 53) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1530920E-04 (-0.2700088E-06)
number of electron 88.0000004 magnetization
augmentation part 1.7475115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
5.9732 2.6135 2.4417 1.4930 1.4930 1.4590 1.3296 0.8597 0.8597 0.6608
0.5408 0.5408 0.5389 0.5389 0.4420 0.4107 0.3819 0.3599 0.3599 0.2438
0.2438 0.1743 0.1700 0.1257 0.0158 0.0836 0.0836 0.0245 0.0245 0.0329
0.0407 0.0407 0.0721 0.0443 0.0646 0.0623 0.0623 0.0501 0.0559 0.0559
0.0534 0.0566
free energy = -0.571306584898E+02 energy without entropy= -0.561229805531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 54) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6967777E-05 (-0.1071485E-06)
number of electron 88.0000004 magnetization
augmentation part 1.7475115 magnetization
free energy = -0.571306654576E+02 energy without entropy= -0.561230111376E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0677 2 -97.2948 3 -62.8838 4 -62.0047 5 -62.7148
6 -61.4054 7 -61.8328 8 -62.4738 9 -62.6754 10 -61.4587
11 -80.0933 12 -80.1161 13 -80.0436 14 -80.0625 15 -41.4278
16 -41.7153 17 -41.4328 18 -41.7873 19 -42.4683 20 -41.8590
21 -41.6673 22 -41.0300 23 -42.4454 24 -41.6509 25 -41.6352
26 -42.0300 27 -42.5782 28 -41.5565 29 -41.8417 30 -41.6729
31 -41.5051 32 -41.5315 33 -41.2900 34 -41.6882 35 -41.9204
36 -42.1105 37 -41.8655 38 -43.3196
E-fermi : -5.7413 XC(G=0): -2.0434 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4356 2.00000
2 -20.7966 2.00000
3 -20.7049 2.00000
4 -20.6903 2.00000
5 -16.2963 2.00000
6 -15.1838 2.00000
7 -15.0127 2.00000
8 -14.5893 2.00000
9 -14.4351 2.00000
10 -14.2240 2.00000
11 -13.5336 2.00000
12 -12.7019 2.00000
13 -12.6894 2.00000
14 -11.6817 2.00000
15 -11.0166 2.00000
16 -10.4244 2.00000
17 -8.7718 2.00000
18 -8.0201 2.00000
19 -7.6791 2.00000
20 -7.4130 2.00000
21 -6.8406 2.00000
22 -6.6312 2.00000
23 -6.6142 2.00000
24 -6.5990 2.00000
25 -6.5655 2.00000
26 -6.3912 2.00004
27 -6.1896 2.00679
28 -6.1279 2.01973
29 -5.9913 2.07072
30 -5.9491 2.05747
31 -5.9401 2.04906
32 -5.8573 1.82211
33 -5.8395 1.73052
34 -5.8361 1.71131
35 -5.8285 1.66593
36 -5.8106 1.54933
37 -5.8091 1.53916
38 -5.7891 1.39204
39 -5.7798 1.31929
40 -5.7731 1.26594
41 -5.7490 1.06594
42 -5.7411 0.99860
43 -5.7387 0.97836
44 -5.7330 0.93000
45 -5.7217 0.83577
46 -5.7190 0.81318
47 -5.7121 0.75612
48 -5.7042 0.69237
49 -5.6974 0.63875
50 -5.6922 0.59832
51 -5.6863 0.55407
52 -5.6860 0.55156
53 -5.6701 0.43832
54 -5.6636 0.39454
55 -5.6621 0.38468
56 -5.6567 0.35052
57 -5.6556 0.34358
58 -5.6480 0.29798
59 -5.6393 0.24892
60 -5.5931 0.05333
61 -5.5660 -0.01406
62 -5.5399 -0.05163
63 -5.4351 -0.05252
64 -5.2821 -0.00549
65 -5.1883 -0.00065
66 -5.0491 -0.00001
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.889 0.000 0.000 0.000 0.000 0.001 0.000
27.889 38.928 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.000
0.000 0.001 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.000 0.001 8.206
0.000 0.001 8.206 0.001 0.000 15.324 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.001
0.000 0.000 0.000 0.001 8.206 0.001 0.001 15.323
total augmentation occupancy for first ion, spin component: 1
1.494 0.197 -0.016 -0.019 -0.003 0.003 0.005 0.001
0.197 0.027 0.004 -0.000 -0.001 0.001 0.001 0.000
-0.016 0.004 0.489 -0.031 -0.016 0.031 -0.002 -0.001
-0.019 -0.000 -0.031 0.420 -0.024 -0.002 0.028 -0.001
-0.003 -0.001 -0.016 -0.024 0.492 -0.001 -0.002 0.032
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -48.67682 -163.82805 -113.90316 -129.45272 -108.74439 -107.82948
Hartree 904.80475 799.19399 843.72601 -79.98884 -94.60005 -80.90010
E(xc) -291.09416 -291.42400 -291.29322 -0.52892 -0.14682 -0.20357
Local -1724.57880 -1509.40070 -1611.56943 198.74562 193.97069 185.95083
n-local -6.42559 -7.15195 -6.88106 -0.02525 -2.50897 0.57924
augment 11.20698 10.85224 11.54891 0.26741 0.66465 0.74359
Kinetic 1116.70434 1129.51060 1126.38873 16.85453 14.94987 7.09209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.1529924 -26.3415784 -36.0769242 5.8718283 3.5849705 5.4325880
in kB -10.4070294 -8.5260363 -11.6770970 1.9005475 1.1603552 1.7583776
external PRESSURE = -10.2033876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.240E+01 -.118E+01 0.170E+02 -.247E+01 0.104E+01 -.173E+02 0.103E+00 0.205E+00 0.348E+00 0.526E-03 0.907E-04 0.114E-03
-.477E+00 0.108E+02 0.830E+01 -.196E+00 -.115E+02 -.926E+01 0.102E+01 0.122E+01 0.157E+01 -.636E-03 -.212E-03 0.203E-03
-.296E+01 0.210E+02 0.646E+01 0.315E+01 -.220E+02 -.630E+01 -.257E+00 0.106E+01 -.204E+00 0.141E-03 0.203E-03 0.383E-03
0.179E+02 -.168E+02 0.663E+01 -.280E+02 0.302E+02 -.117E+02 0.101E+02 -.134E+02 0.509E+01 -.418E-03 0.468E-03 -.504E-03
-.173E+01 -.192E+02 -.776E+01 0.229E+01 0.214E+02 0.923E+01 -.973E+00 -.394E+01 -.249E+01 0.868E-04 -.284E-03 -.399E-03
0.362E+02 -.494E+02 0.434E+02 -.353E+02 0.639E+02 -.469E+02 0.105E+01 -.167E+02 0.658E+01 -.681E-04 0.498E-03 -.397E-04
0.241E+02 -.981E+01 -.256E+02 -.284E+02 0.101E+02 0.314E+02 0.758E+01 -.496E+00 -.103E+02 -.114E-02 -.105E-03 0.804E-03
0.528E+01 0.957E+01 0.158E+02 -.458E+01 -.914E+01 -.220E+02 -.921E+00 -.293E+00 0.899E+01 0.195E-03 0.193E-03 -.436E-03
-.106E+01 0.167E+01 -.141E+02 0.971E+01 -.218E+01 0.933E+01 -.118E+02 0.761E+00 0.652E+01 0.880E-03 -.641E-03 -.466E-03
-.250E+02 0.237E+00 0.413E+02 0.296E+02 -.323E+01 -.446E+02 -.793E+01 0.418E+01 0.685E+01 -.101E-02 -.213E-03 0.749E-03
-.499E+02 -.108E+02 0.329E+02 0.654E+02 0.446E+01 -.455E+02 -.198E+02 0.752E+01 0.163E+02 -.157E-02 -.179E-02 0.142E-02
-.535E+01 0.711E+02 -.369E+02 0.563E+01 -.720E+02 0.370E+02 -.171E+00 0.150E+01 -.532E+00 -.103E-03 0.123E-02 -.811E-03
-.175E+01 -.374E+01 -.506E+01 -.149E+01 0.525E+01 0.716E+01 0.467E+01 -.202E+01 -.280E+01 0.183E-02 -.356E-03 -.300E-03
-.358E+02 -.497E+01 -.708E+02 0.403E+02 0.366E+01 0.762E+02 -.694E+01 0.223E+01 -.845E+01 0.306E-03 0.111E-02 0.437E-03
0.204E+02 -.654E+00 -.131E+02 -.186E+02 0.487E+00 0.120E+02 0.136E+01 -.959E-01 -.749E+00 -.382E-04 -.864E-04 0.884E-04
-.303E+01 -.810E+00 -.372E+01 0.302E+01 0.793E+00 0.370E+01 0.105E-01 0.133E-01 0.178E-01 0.269E-04 0.138E-03 0.426E-04
0.112E+01 0.129E+01 -.120E+01 -.116E+01 -.131E+01 0.120E+01 0.233E-02 0.165E-01 0.225E-01 0.159E-03 -.184E-03 -.293E-04
-.233E+01 0.196E+01 -.275E+01 0.151E+01 -.146E+01 0.236E+01 -.114E+00 0.772E-01 -.761E-01 -.377E-04 0.216E-04 -.787E-06
0.208E+02 -.983E+01 -.343E+01 -.243E+02 0.114E+02 0.438E+01 0.404E+01 -.192E+01 -.106E+01 0.112E-03 0.212E-03 0.875E-04
0.349E+02 -.209E+02 -.333E+02 -.328E+02 0.199E+02 0.317E+02 0.193E+01 -.671E+00 -.175E+01 0.345E-03 -.616E-03 -.230E-03
-.148E+01 -.685E+01 -.300E+01 0.148E+01 0.682E+01 0.298E+01 -.558E-02 0.714E-02 0.921E-02 -.186E-03 -.183E-03 -.200E-03
0.388E+01 0.943E+01 -.936E+01 -.342E+01 -.809E+01 0.793E+01 0.136E+00 0.344E+00 -.406E+00 0.213E-04 0.966E-04 -.600E-04
-.167E+02 0.207E+01 0.602E+01 0.203E+02 -.364E+01 -.687E+01 -.410E+01 0.166E+01 0.961E+00 0.198E-03 0.302E-03 0.868E-04
0.482E+01 0.759E+01 -.235E+01 -.473E+01 -.750E+01 0.237E+01 -.390E-01 -.216E-01 -.146E-01 0.134E-03 -.194E-04 -.526E-04
0.630E+00 -.451E+01 0.341E+00 -.650E+00 0.462E+01 -.427E+00 -.209E-02 0.368E-02 -.152E-01 -.712E-04 -.791E-04 0.155E-04
0.201E+02 0.372E+02 0.875E+01 -.208E+02 -.405E+02 -.853E+01 0.101E+01 0.453E+01 -.202E+00 -.121E-04 0.229E-03 -.618E-04
-.419E+01 0.165E+01 0.779E+01 0.339E+01 -.111E+01 -.719E+01 0.321E+00 0.336E-01 0.473E-01 0.871E-04 -.547E-05 0.849E-04
0.591E+00 0.567E+00 0.137E+01 -.569E+00 -.685E+00 -.128E+01 0.936E-02 -.213E-02 0.163E-02 0.937E-04 0.699E-04 -.820E-04
0.302E+01 -.110E+02 0.881E+01 -.285E+01 0.996E+01 -.803E+01 0.351E-01 -.193E+00 0.135E+00 -.174E-03 0.158E-04 0.114E-03
-.195E+01 -.176E+01 -.307E+01 0.247E+01 0.100E+01 0.302E+01 0.378E-01 -.161E+00 -.944E-01 -.105E-03 0.376E-04 0.722E-05
0.335E+01 -.587E+00 0.639E+00 -.335E+01 0.579E+00 -.590E+00 0.175E-01 -.403E-02 0.106E-03 -.683E-04 0.111E-05 -.773E-04
-.145E+01 -.133E+01 0.626E+01 0.164E+01 0.113E+01 -.597E+01 0.244E-01 -.132E-01 0.160E-01 -.635E-04 -.768E-04 -.863E-04
-.107E+01 -.950E+00 0.290E+01 0.101E+01 0.949E+00 -.280E+01 -.407E-01 0.191E-01 0.473E-01 0.102E-03 -.165E-03 0.768E-05
0.660E+01 -.429E+01 -.345E+01 -.648E+01 0.425E+01 0.337E+01 -.155E-01 -.847E-02 -.918E-02 0.988E-04 0.912E-04 0.103E-03
-.444E+01 -.495E+01 0.729E+01 0.433E+01 0.509E+01 -.735E+01 -.331E-01 0.208E-01 -.855E-01 0.108E-03 -.120E-03 0.342E-04
0.107E+01 -.248E+01 -.899E+01 -.138E+01 0.294E+01 0.769E+01 -.683E+00 0.840E+00 -.171E+01 0.251E-03 -.233E-03 -.545E-05
-.161E+01 -.965E+01 0.149E+02 0.158E+01 0.913E+01 -.138E+02 0.138E+00 -.833E+00 0.172E+01 0.126E-03 -.149E-03 0.703E-04
-.215E+02 0.306E+02 -.117E+02 0.245E+02 -.346E+02 0.132E+02 -.300E+01 0.401E+01 -.158E+01 0.626E-03 -.844E-03 0.271E-03
-----------------------------------------------------------------------------------------------
0.232E+02 0.105E+02 -.227E+02 -.568E-13 -.426E-13 0.320E-13 -.232E+02 -.105E+02 0.227E+02 0.749E-03 -.135E-02 0.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.032744 0.059113 0.112721
20.87220 3.50822 6.73029 0.343290 0.452125 0.605671
8.31188 1.97883 10.59327 -0.068852 0.077423 -0.044479
21.92513 7.86383 1.22260 0.007965 0.011170 -0.010753
1.57304 14.18346 7.10277 -0.409041 -1.694796 -1.008531
4.71942 12.03820 12.54395 1.973025 -2.156955 3.080435
17.26412 6.93284 9.50888 3.296696 -0.213026 -4.510601
1.08379 11.75793 5.68997 -0.217988 0.134762 2.769199
11.90978 4.86389 2.96093 -3.125836 0.255570 1.758792
18.46764 6.77830 7.94097 -3.345024 1.186871 3.517212
15.47486 5.34482 13.23713 -4.308627 1.216338 3.709169
14.84382 3.04024 0.00965 0.105555 0.588875 -0.396932
9.16906 8.19479 12.38571 1.424310 -0.509088 -0.696603
6.03366 11.47129 14.27057 -2.394560 0.923663 -3.038301
10.49459 4.97377 3.75660 3.142579 -0.262965 -1.781421
9.89475 13.80805 1.04375 -0.008131 -0.002968 -0.004810
6.04127 3.78709 2.17248 -0.033912 -0.006006 0.022793
2.34452 3.75305 10.10390 -0.934485 0.575570 -0.464983
7.76088 4.47166 10.78819 0.502296 -0.312467 -0.117153
14.52344 5.71543 14.05190 4.029260 -1.644194 -3.271521
16.70456 9.47835 14.67540 -0.006772 -0.023218 -0.012065
0.59684 10.42602 7.30061 0.598347 1.686646 -1.830923
8.45639 4.15498 10.61622 -0.483618 0.089164 0.110918
5.22414 7.64231 13.56140 0.047560 0.065648 0.007011
15.87598 11.45631 9.71072 -0.022787 0.109953 -0.101485
4.43891 10.88448 12.56595 0.319048 1.210732 0.015431
11.29663 7.34738 11.73156 -0.482299 0.574376 0.641654
15.15388 14.46642 7.23477 0.030943 -0.119529 0.097754
17.91098 8.91621 6.58234 0.209467 -1.216595 0.915162
0.46956 4.92073 9.19135 0.558044 -0.914241 -0.139253
0.53701 9.68727 12.02581 0.016899 -0.012151 0.048886
7.04408 13.59347 8.97851 0.216529 -0.222084 0.306476
2.30609 2.02395 3.77580 -0.095804 0.017739 0.149238
2.28967 12.64546 0.46410 0.102144 -0.048656 -0.091793
8.19846 11.07766 10.64156 -0.137564 0.160235 -0.140734
13.15558 6.80294 12.78509 -0.985004 1.292883 -3.008611
12.78833 7.25395 11.86187 0.108604 -1.355922 2.848196
0.57766 6.99277 1.56730 -0.005001 0.026005 -0.045765
-----------------------------------------------------------------------------------
total drift: 0.014541 -0.003417 0.010575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.1306654576 eV
energy without entropy= -56.1230111376 energy(sigma->0) = -56.79478068
d Force =-0.2172474E+01[-0.911E+01, 0.477E+01] d Energy =-0.7453501E+01 0.528E+01
d Force = 0.1363753E+03[ 0.824E+02, 0.190E+03] d Ewald = 0.1245439E+03 0.118E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.112E+02 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 31.2769
eigenvalue spectrum of G is145.5615 7.5964 1.9650 1.0307 0.2312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.6706118E+03 (-0.3092311E+03)
number of electron 87.9999980 magnetization
augmentation part 2.6822907 magnetization
free energy = 0.613481140971E+03 energy without entropy= 0.614413520966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9882692E+02 (-0.8412569E+02)
number of electron 88.0000052 magnetization
augmentation part 2.7208427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
1.2417
free energy = 0.514654221795E+03 energy without entropy= 0.514604975243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.5372563E+02 (-0.9921399E+02)
number of electron 87.9999954 magnetization
augmentation part 2.2635084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2200
4.0564 0.3836
free energy = 0.460928592353E+03 energy without entropy= 0.460897511274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.2087975E+03 (-0.1138284E+03)
number of electron 88.0000028 magnetization
augmentation part 4.7938037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
1.5554 0.7261 0.3882
free energy = 0.252131111249E+03 energy without entropy= 0.252109523808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2875593E+03 (-0.2517657E+02)
number of electron 88.0000023 magnetization
augmentation part 4.2424446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.1945 0.9810 0.3816 0.1870
free energy = 0.539690428448E+03 energy without entropy= 0.539679759368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1343522E+02 (-0.3248714E+01)
number of electron 88.0000024 magnetization
augmentation part 4.3185877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
0.9648 0.9648 0.3764 0.3958 0.3958
free energy = 0.526255204061E+03 energy without entropy= 0.526209672107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.3353560E+02 (-0.1008026E+01)
number of electron 88.0000020 magnetization
augmentation part 4.1736570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
0.9679 0.9679 0.3758 0.3610 0.3610 0.0729
free energy = 0.559790799242E+03 energy without entropy= 0.559801564036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2944115E+01 (-0.1816275E+00)
number of electron 88.0000020 magnetization
augmentation part 4.1380919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
0.9740 0.9740 0.6586 0.6586 0.3769 0.1999 0.1999
free energy = 0.562734914434E+03 energy without entropy= 0.562744992188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.9345349E+01 (-0.1202559E+01)
number of electron 88.0000026 magnetization
augmentation part 4.3382315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
0.9783 0.9783 0.7683 0.7683 0.3772 0.2122 0.2122 0.0743
free energy = 0.572080263071E+03 energy without entropy= 0.572149991132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9618063E+01 (-0.1390352E+01)
number of electron 87.9999992 magnetization
augmentation part 3.1499766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5086
0.9903 0.9903 0.7953 0.7953 0.3792 0.2258 0.2258 0.0876 0.0876
free energy = 0.581698325698E+03 energy without entropy= 0.581849075348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.6505352E+01 (-0.4638834E+00)
number of electron 88.0000021 magnetization
augmentation part 3.9308450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
0.9968 0.9968 0.8190 0.8190 0.3804 0.2355 0.2355 0.1207 0.1207 0.0536
free energy = 0.588203677754E+03 energy without entropy= 0.588290914109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4536166E+00 (-0.1144402E+01)
number of electron 87.9999973 magnetization
augmentation part 3.1626448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
1.2420 0.8635 0.8635 0.8085 0.4113 0.2917 0.2917 0.1604 0.1604 0.0593
0.0593
free energy = 0.588657294305E+03 energy without entropy= 0.589188934768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3170640E+00 (-0.1602958E+01)
number of electron 87.9999995 magnetization
augmentation part 3.0552442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4705
1.5067 0.8646 0.8646 0.6293 0.4577 0.3663 0.3663 0.1843 0.1843 0.0871
0.0871 0.0481
free energy = 0.588340230276E+03 energy without entropy= 0.588657485987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4070411E+01 (-0.7600009E+00)
number of electron 88.0000010 magnetization
augmentation part 3.8819288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
1.5954 0.8807 0.8807 0.5857 0.4134 0.4134 0.4353 0.1917 0.1917 0.0960
0.0960 0.0569 0.0519
free energy = 0.592410641626E+03 energy without entropy= 0.592493780957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3216454E+01 (-0.2545832E+00)
number of electron 88.0000024 magnetization
augmentation part 3.8970550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
1.6301 0.9181 0.9181 0.6773 0.5510 0.5510 0.3745 0.2174 0.2174 0.1228
0.1228 0.0892 0.0797 0.0481
free energy = 0.595627095380E+03 energy without entropy= 0.595995511882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2160168E+01 (-0.1356987E+01)
number of electron 88.0000039 magnetization
augmentation part 2.7329708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4382
1.6029 0.9124 0.9124 0.7458 0.5330 0.5330 0.3723 0.2210 0.2210 0.1283
0.1283 0.0943 0.0792 0.0479 0.0415
free energy = 0.593466927513E+03 energy without entropy= 0.593476735179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2591546E+01 (-0.5185410E+00)
number of electron 88.0000018 magnetization
augmentation part 3.7383155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4286
1.5730 0.9282 0.9282 0.8016 0.5807 0.5807 0.3690 0.2299 0.2299 0.1429
0.1429 0.0938 0.0764 0.0662 0.0662 0.0483
free energy = 0.596058473649E+03 energy without entropy= 0.596097983483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1015218E+01 (-0.2203516E+00)
number of electron 88.0000024 magnetization
augmentation part 3.3497826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
1.4880 0.9440 0.9440 0.8350 0.5943 0.5943 0.3894 0.2599 0.2599 0.1723
0.1723 0.0909 0.0909 0.0958 0.0790 0.0480 0.0480
free energy = 0.597073691916E+03 energy without entropy= 0.597314701276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1026212E+00 (-0.2728826E+00)
number of electron 88.0000012 magnetization
augmentation part 3.4306711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4048
1.4344 0.9478 0.9478 0.8610 0.6328 0.6328 0.3964 0.2749 0.2749 0.1820
0.1820 0.0979 0.0979 0.0939 0.0785 0.0486 0.0514 0.0514
free energy = 0.597176313129E+03 energy without entropy= 0.597559462286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1031184E+01 (-0.2069464E+00)
number of electron 88.0000029 magnetization
augmentation part 2.7315277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
1.3704 0.9537 0.9537 0.9024 0.6719 0.6719 0.4052 0.2899 0.2899 0.1933
0.1933 0.1061 0.1061 0.0961 0.0769 0.0679 0.0679 0.0470 0.0470
free energy = 0.598207497500E+03 energy without entropy= 0.598916468630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5039185E+00 (-0.3828483E+00)
number of electron 88.0000012 magnetization
augmentation part 3.5826491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
1.4025 0.9594 0.9594 0.8729 0.7631 0.7631 0.4041 0.3188 0.3188 0.2125
0.2125 0.1279 0.1279 0.0776 0.0776 0.0837 0.0837 0.0582 0.0484 0.0436
free energy = 0.598711415980E+03 energy without entropy= 0.598990230282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1293574E-02 (-0.4500435E+00)
number of electron 88.0000003 magnetization
augmentation part 3.2401293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
1.6159 0.9682 0.9682 0.8300 0.8300 0.7053 0.4357 0.4357 0.3813 0.2320
0.2320 0.1415 0.1415 0.1005 0.1005 0.0755 0.0755 0.0669 0.0669 0.0481
0.0439
free energy = 0.598710122406E+03 energy without entropy= 0.599108866901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3501710E+00 (-0.8246843E+00)
number of electron 88.0000013 magnetization
augmentation part 3.6533528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4021
1.6073 0.9214 0.9214 0.9599 0.9599 0.7180 0.4790 0.4790 0.3744 0.2375
0.2375 0.1483 0.1483 0.1020 0.1020 0.0818 0.0818 0.0699 0.0699 0.0554
0.0484 0.0430
free energy = 0.598359951387E+03 energy without entropy= 0.598370821587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1835308E+01 (-0.2476259E+00)
number of electron 88.0000010 magnetization
augmentation part 3.2794132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
1.5532 1.0189 1.0189 0.9066 0.9066 0.8026 0.4834 0.4834 0.3660 0.2407
0.2407 0.1521 0.1521 0.1039 0.1039 0.0855 0.0855 0.0800 0.0800 0.0631
0.0631 0.0482 0.0436
free energy = 0.600195259385E+03 energy without entropy= 0.600613062965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 25) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4234418E+00 (-0.7395931E-01)
number of electron 88.0000010 magnetization
augmentation part 3.5217937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
1.4760 1.0929 1.0929 0.8948 0.8948 0.9021 0.4979 0.4979 0.3640 0.2460
0.2460 0.1674 0.1674 0.1153 0.1153 0.0970 0.0970 0.0777 0.0777 0.0671
0.0671 0.0588 0.0482 0.0434
free energy = 0.600618701209E+03 energy without entropy= 0.601054639476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 26) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2424323E+00 (-0.2793474E+00)
number of electron 88.0000007 magnetization
augmentation part 3.3810149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
1.5127 1.2222 1.2222 0.8870 0.8870 0.9180 0.5462 0.5462 0.3802 0.2449
0.2449 0.2055 0.2055 0.1237 0.1237 0.1055 0.1055 0.0799 0.0799 0.0708
0.0708 0.0580 0.0580 0.0482 0.0434
free energy = 0.600861133528E+03 energy without entropy= 0.601311170487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 27) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.7596019E+00 (-0.8048996E-01)
number of electron 88.0000003 magnetization
augmentation part 3.2389887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
1.5027 1.2916 1.2916 0.8847 0.8847 0.9137 0.5686 0.5686 0.3879 0.2467
0.2467 0.2150 0.2150 0.1312 0.1312 0.1039 0.1039 0.0928 0.0750 0.0750
0.0774 0.0619 0.0619 0.0589 0.0482 0.0434
free energy = 0.601620735400E+03 energy without entropy= 0.602177215145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3815517E+00 (-0.9074822E-01)
number of electron 88.0000011 magnetization
augmentation part 3.2695492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
1.4226 1.4226 1.4723 0.8885 0.8885 0.8841 0.5982 0.5982 0.3786 0.3323
0.3323 0.2344 0.2344 0.1379 0.1379 0.1101 0.1101 0.0937 0.0937 0.0780
0.0780 0.0672 0.0672 0.0482 0.0582 0.0582 0.0434
free energy = 0.602002287086E+03 energy without entropy= 0.602730472600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 29) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2970962E+00 (-0.1583393E+00)
number of electron 88.0000005 magnetization
augmentation part 3.0633625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4014
1.5160 1.5160 1.1562 1.1562 0.8921 0.8921 0.6157 0.6157 0.3878 0.3878
0.3664 0.2364 0.2364 0.1412 0.1412 0.1119 0.1119 0.0978 0.0978 0.0758
0.0758 0.0711 0.0711 0.0482 0.0599 0.0599 0.0581 0.0434
free energy = 0.602299383261E+03 energy without entropy= 0.602810924651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4698481E+00 (-0.1783186E+00)
number of electron 88.0000015 magnetization
augmentation part 2.7436572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3975
1.5655 1.5655 1.4204 0.8914 0.8914 0.9052 0.6323 0.6323 0.3776 0.3776
0.3773 0.2347 0.2347 0.1551 0.1551 0.1182 0.1182 0.1062 0.1062 0.1073
0.0744 0.0744 0.0748 0.0635 0.0635 0.0434 0.0482 0.0595 0.0540
free energy = 0.602769231358E+03 energy without entropy= 0.603546321185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2704484E+00 (-0.1350232E+00)
number of electron 88.0000006 magnetization
augmentation part 3.2299521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
1.5859 1.5859 1.4854 0.8915 0.8915 0.8519 0.6451 0.6451 0.3806 0.3728
0.3728 0.2335 0.2335 0.1661 0.1661 0.1265 0.1265 0.1076 0.1076 0.1008
0.0777 0.0777 0.0784 0.0657 0.0657 0.0603 0.0603 0.0482 0.0434 0.0542
free energy = 0.603039679743E+03 energy without entropy= 0.603636503565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 32) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1354132E-01 (-0.4027922E-01)
number of electron 88.0000006 magnetization
augmentation part 3.2287363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
1.5958 1.5958 1.4884 0.8917 0.8917 0.8430 0.6488 0.6488 0.3762 0.3762
0.3792 0.2324 0.2324 0.1677 0.1677 0.1348 0.1348 0.1064 0.1064 0.0929
0.0816 0.0816 0.0812 0.0674 0.0674 0.0582 0.0582 0.0545 0.0482 0.0434
0.0456
free energy = 0.603026138421E+03 energy without entropy= 0.603589455737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 33) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5854342E-01 (-0.1162131E-02)
number of electron 88.0000006 magnetization
augmentation part 3.1805764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3946
1.7490 1.7490 1.3707 0.8948 0.8948 0.9061 0.6475 0.6475 0.3686 0.3748
0.3748 0.3486 0.3486 0.2393 0.2393 0.1419 0.1419 0.1296 0.1155 0.1155
0.1060 0.1060 0.0749 0.0749 0.0743 0.0639 0.0639 0.0434 0.0482 0.0608
0.0608 0.0533
free energy = 0.603084681846E+03 energy without entropy= 0.603673862409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1333380E+00 (-0.7078662E-01)
number of electron 87.9999997 magnetization
augmentation part 2.8447389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
1.7865 1.7865 1.3734 0.8957 0.8957 0.8710 0.6719 0.6719 0.4044 0.4044
0.4009 0.4009 0.3677 0.2400 0.2400 0.1506 0.1361 0.1361 0.1155 0.1155
0.1048 0.1048 0.0749 0.0749 0.0738 0.0640 0.0640 0.0609 0.0609 0.0434
0.0482 0.0537 0.0471
free energy = 0.603218019801E+03 energy without entropy= 0.604040307210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 35) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1549281E+00 (-0.5243722E-01)
number of electron 87.9999984 magnetization
augmentation part 3.0415954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
1.7925 1.7925 1.1775 0.8965 0.8965 0.8579 0.6876 0.6876 0.5027 0.5027
0.4054 0.4054 0.3750 0.2389 0.2389 0.1334 0.1334 0.1147 0.1147 0.1261
0.1261 0.1122 0.1122 0.0749 0.0749 0.0721 0.0632 0.0632 0.0666 0.0434
0.0482 0.0582 0.0582 0.0518
free energy = 0.603063091680E+03 energy without entropy= 0.603686086050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 36) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5896455E-01 (-0.1079804E+00)
number of electron 87.9999986 magnetization
augmentation part 2.8628008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3752
1.7822 1.7822 0.8962 0.8962 1.0148 1.0148 0.6682 0.6682 0.5304 0.5304
0.4055 0.4055 0.3687 0.2383 0.2383 0.1295 0.1295 0.1293 0.1293 0.1141
0.1141 0.1101 0.1101 0.0745 0.0745 0.0763 0.0763 0.0316 0.0639 0.0639
0.0434 0.0482 0.0607 0.0607 0.0528
free energy = 0.603004127127E+03 energy without entropy= 0.603680004844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 37) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1274496E+00 (-0.2916970E-02)
number of electron 87.9999989 magnetization
augmentation part 2.8930764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3800
1.7942 1.7942 0.8984 0.8984 1.0033 1.0033 0.7303 0.7303 0.5924 0.5924
0.4228 0.4228 0.3591 0.2386 0.2386 0.1634 0.1634 0.1337 0.1337 0.1160
0.1160 0.1240 0.1240 0.1101 0.1101 0.0750 0.0750 0.0730 0.0637 0.0637
0.0633 0.0599 0.0434 0.0482 0.0538 0.0467
free energy = 0.603131576757E+03 energy without entropy= 0.603816203423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2111286E+00 (-0.3846295E-01)
number of electron 87.9999997 magnetization
augmentation part 2.7496144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
1.8893 1.8893 1.0908 1.0908 0.9067 0.9067 0.9302 0.9302 0.5889 0.5889
0.4086 0.4086 0.3765 0.2383 0.2383 0.2159 0.2159 0.1695 0.1695 0.1315
0.1315 0.1160 0.1160 0.1059 0.1059 0.0974 0.0750 0.0750 0.0733 0.0637
0.0637 0.0628 0.0602 0.0482 0.0434 0.0536 0.0460
free energy = 0.603342705382E+03 energy without entropy= 0.604192517324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1544940E+00 (-0.1647940E+00)
number of electron 88.0000005 magnetization
augmentation part 2.2412657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
1.8464 1.8464 1.1248 1.1248 0.9054 0.9054 0.9568 0.9568 0.6105 0.6105
0.4020 0.4020 0.3775 0.2374 0.2374 0.2067 0.2067 0.1861 0.1861 0.1334
0.1334 0.1157 0.1157 0.1039 0.1039 0.0992 0.0992 0.0750 0.0750 0.0732
0.0637 0.0637 0.0629 0.0601 0.0482 0.0434 0.0537 0.0461
free energy = 0.603188211425E+03 energy without entropy= 0.604166200182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1487811E+00 (-0.1895084E-01)
number of electron 88.0000007 magnetization
augmentation part 2.1076527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
1.8376 1.8376 1.1044 1.1044 1.0670 0.9057 0.9057 0.8428 0.6131 0.6131
0.4168 0.4168 0.3722 0.2365 0.2365 0.1926 0.1926 0.1892 0.1892 0.1408
0.1408 0.1155 0.1155 0.1188 0.1188 0.1076 0.1076 0.0864 0.0750 0.0750
0.0733 0.0637 0.0637 0.0628 0.0602 0.0536 0.0482 0.0434 0.0460
free energy = 0.603039430338E+03 energy without entropy= 0.603980434866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 41) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1600197E+00 (-0.3246083E-02)
number of electron 88.0000007 magnetization
augmentation part 2.1566140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
2.2192 2.2192 1.1638 1.1638 1.1247 0.9034 0.9034 0.7560 0.7560 0.5704
0.5704 0.4258 0.4258 0.4222 0.3711 0.2392 0.2392 0.2253 0.2253 0.1775
0.1775 0.1345 0.1345 0.1158 0.1158 0.1066 0.1066 0.0978 0.0978 0.0750
0.0750 0.0732 0.0637 0.0637 0.0629 0.0601 0.0537 0.0482 0.0434 0.0460
free energy = 0.603199450032E+03 energy without entropy= 0.604155534076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2135390E+00 (-0.8658524E-01)
number of electron 87.9999998 magnetization
augmentation part 2.1248992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4136
2.1880 2.1880 1.2038 1.2038 0.9045 0.9045 0.9170 0.7788 0.7788 0.7327
0.4746 0.4746 0.4408 0.4408 0.3834 0.2394 0.2394 0.2254 0.2254 0.1831
0.1736 0.1345 0.1345 0.1158 0.1158 0.1064 0.1064 0.0992 0.0992 0.0750
0.0750 0.0787 0.0732 0.0637 0.0637 0.0629 0.0601 0.0537 0.0482 0.0434
0.0460
free energy = 0.602985911062E+03 energy without entropy= 0.603882855549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 43) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3448859E+00 (-0.7531014E-01)
number of electron 88.0000006 magnetization
augmentation part 2.6555322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4203
2.3138 2.3138 1.2172 1.2172 0.9029 0.9029 0.8737 0.8737 0.7498 0.7498
0.6043 0.6043 0.3767 0.3767 0.3520 0.2403 0.2403 0.2292 0.2292 0.2111
0.2111 0.1656 0.1351 0.1351 0.1158 0.1158 0.1223 0.1066 0.1066 0.1026
0.0938 0.0750 0.0750 0.0732 0.0637 0.0637 0.0434 0.0482 0.0629 0.0601
0.0537 0.0460
free energy = 0.603330796932E+03 energy without entropy= 0.604175465778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 44) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7315413E-01 (-0.1127568E+00)
number of electron 88.0000017 magnetization
augmentation part 2.5204478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4252
2.3714 2.3714 1.3761 1.3761 0.9021 0.9021 0.7051 0.7051 0.7419 0.7419
0.7022 0.7022 0.4070 0.4070 0.3576 0.2653 0.2653 0.2333 0.2333 0.2393
0.2393 0.1742 0.1742 0.1348 0.1348 0.1158 0.1158 0.1065 0.1065 0.1109
0.1060 0.0929 0.0750 0.0750 0.0732 0.0637 0.0637 0.0434 0.0482 0.0629
0.0601 0.0537 0.0460
free energy = 0.603257642800E+03 energy without entropy= 0.604119408891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1118108E+00 (-0.3345433E-01)
number of electron 87.9999997 magnetization
augmentation part 2.4256682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4202
2.3222 2.3222 1.3768 1.3768 0.9020 0.9020 0.8141 0.8141 0.6997 0.6997
0.7127 0.7127 0.4029 0.4029 0.3463 0.2881 0.2881 0.2401 0.2401 0.2325
0.2325 0.1668 0.1668 0.1350 0.1350 0.1158 0.1158 0.1258 0.1258 0.1066
0.1066 0.1026 0.0932 0.0750 0.0750 0.0732 0.0637 0.0637 0.0629 0.0601
0.0537 0.0482 0.0434 0.0460
free energy = 0.603369453635E+03 energy without entropy= 0.604409104008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 46) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3168770E-01 (-0.5022628E-02)
number of electron 87.9999995 magnetization
augmentation part 2.4484773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3537
1.8594 1.2523 1.2523 1.2661 1.2661 0.7637 0.7637 0.6249 0.4538 0.3896
0.3896 0.3143 0.3143 0.2765 0.2765 0.3516 0.2976 0.1609 0.1609 0.1484
0.1432 0.1432 0.0218 0.0958 0.0958 0.1146 0.1146 0.0357 0.0493 0.0493
0.0921 0.0921 0.0805 0.0507 0.0650 0.0650 0.0651 0.0651 0.0621 0.0650
free energy = 0.603401141332E+03 energy without entropy= 0.604444607762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 47) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2999449E-01 (-0.4876467E-01)
number of electron 87.9999987 magnetization
augmentation part 2.8557404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3651
1.8097 1.3344 1.3344 1.1441 1.1441 0.7788 0.7788 0.7819 0.7819 0.4841
0.4841 0.3444 0.3444 0.3064 0.3064 0.3368 0.2435 0.1661 0.1661 0.1726
0.1587 0.1587 0.1205 0.1205 0.1118 0.1118 0.0187 0.0516 0.0516 0.0353
0.0994 0.0899 0.0899 0.0474 0.0801 0.0614 0.0614 0.0654 0.0654 0.0641
0.0620
free energy = 0.603431135825E+03 energy without entropy= 0.604326448074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1767157E-01 (-0.6931136E-01)
number of electron 87.9999989 magnetization
augmentation part 2.4613371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.7748 1.3440 1.3440 1.0967 1.0967 1.0720 1.0720 0.8275 0.8275 0.4750
0.4750 0.3241 0.3241 0.3025 0.3025 0.2847 0.2847 0.2003 0.2003 0.2057
0.1651 0.1467 0.1467 0.0184 0.1182 0.1182 0.1022 0.1022 0.0517 0.0517
0.0364 0.0956 0.0956 0.0473 0.0864 0.0792 0.0614 0.0614 0.0683 0.0645
0.0645 0.0617
free energy = 0.603413464255E+03 energy without entropy= 0.604435383396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 49) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2913383E-01 (-0.3248352E-02)
number of electron 87.9999997 magnetization
augmentation part 2.5679200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
1.7055 1.4713 1.4713 1.3153 1.1663 1.1663 0.8152 0.8152 0.7627 0.5054
0.5054 0.4845 0.4845 0.3092 0.3092 0.2784 0.2784 0.2703 0.2703 0.2098
0.2098 0.1651 0.1454 0.1454 0.0178 0.1183 0.1183 0.0942 0.0942 0.1024
0.1024 0.0524 0.0524 0.0361 0.0751 0.0751 0.0497 0.0606 0.0606 0.0693
0.0642 0.0642 0.0616
free energy = 0.603442598087E+03 energy without entropy= 0.604462593330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3963866E-01 (-0.1545767E-01)
number of electron 87.9999992 magnetization
augmentation part 2.7090271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
1.7476 1.7476 1.6490 1.2634 1.2634 1.2143 0.9858 0.8207 0.8207 0.5067
0.5067 0.4748 0.4748 0.3538 0.2984 0.2984 0.3054 0.3054 0.1980 0.1980
0.2148 0.2148 0.1520 0.1520 0.1643 0.0178 0.1201 0.1201 0.0994 0.0994
0.1049 0.0578 0.0578 0.0361 0.0949 0.0794 0.0794 0.0496 0.0607 0.0607
0.0658 0.0658 0.0645 0.0614
free energy = 0.603482236743E+03 energy without entropy= 0.604507034216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 51) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2731756E-02 (-0.5766961E-02)
number of electron 87.9999994 magnetization
augmentation part 2.8014289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3534
2.1617 1.3988 1.1373 1.1373 0.9426 0.7162 0.7162 0.6198 0.6198 0.4639
0.4639 0.3620 0.3620 0.2101 0.2101 0.2652 0.2308 0.2308 0.2164 0.1989
0.1793 0.1330 0.0171 0.0229 0.1068 0.0911 0.0911 0.0381 0.0497 0.0497
0.0655 0.0655 0.0830 0.0830 0.0751 0.0751 0.0665 0.0587 0.0609 0.0614
free energy = 0.603484968500E+03 energy without entropy= 0.604465339046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 52) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1383324E-01 (-0.2648116E-02)
number of electron 87.9999999 magnetization
augmentation part 2.7548345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
2.1662 1.3992 1.2317 1.2317 0.8396 0.7092 0.7092 0.7183 0.7183 0.4647
0.4647 0.2180 0.2180 0.3587 0.3587 0.2598 0.2598 0.2657 0.2208 0.2208
0.1738 0.1738 0.1110 0.1110 0.1084 0.0176 0.0230 0.0651 0.0651 0.0381
0.0494 0.0494 0.0774 0.0774 0.0789 0.0758 0.0758 0.0569 0.0615 0.0638
0.0638
free energy = 0.603471135262E+03 energy without entropy= 0.604508733151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 53) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1483023E-01 (-0.8121175E-03)
number of electron 87.9999997 magnetization
augmentation part 2.7034107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3772
2.0024 1.6266 1.4540 1.2773 1.2773 0.6965 0.6965 0.7116 0.7116 0.5140
0.5140 0.3596 0.3596 0.3250 0.3250 0.1824 0.1824 0.2804 0.2575 0.2575
0.1924 0.1657 0.1657 0.1546 0.0176 0.0223 0.1016 0.0382 0.0836 0.0836
0.0502 0.0502 0.0729 0.0729 0.0860 0.0860 0.0706 0.0706 0.0571 0.0659
0.0616 0.0616
free energy = 0.603456305034E+03 energy without entropy= 0.604498953394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 54) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1783839E-02 (-0.3703978E-03)
number of electron 87.9999998 magnetization
augmentation part 2.6814470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
1.9573 1.9573 1.4534 1.2831 1.2831 0.8161 0.8161 0.6976 0.6976 0.4884
0.4884 0.4688 0.4688 0.3778 0.3778 0.2727 0.2727 0.2572 0.2572 0.1434
0.1434 0.2290 0.1752 0.1349 0.1349 0.0143 0.0255 0.0935 0.0935 0.1044
0.0389 0.0504 0.0504 0.0714 0.0714 0.0869 0.0803 0.0803 0.0740 0.0572
0.0614 0.0614 0.0640
free energy = 0.603454521195E+03 energy without entropy= 0.604502093951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 55) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2067209E-02 (-0.1492991E-02)
number of electron 88.0000002 magnetization
augmentation part 2.7826840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4099
2.3132 2.0043 1.4375 1.1373 1.1373 1.0020 1.0020 0.7648 0.7648 0.8144
0.4953 0.4953 0.3941 0.3941 0.3706 0.2970 0.2970 0.2919 0.2919 0.2314
0.2314 0.1115 0.1115 0.1749 0.1400 0.1400 0.0146 0.0250 0.0906 0.0906
0.1062 0.0378 0.0529 0.0529 0.0763 0.0763 0.0876 0.0811 0.0811 0.0747
0.0558 0.0613 0.0613 0.0649
free energy = 0.603456588404E+03 energy without entropy= 0.604472574831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 56) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.6269197E-02 (-0.8482073E-03)
number of electron 88.0000000 magnetization
augmentation part 2.8053864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3758
2.1862 2.1862 1.6197 0.9588 0.9588 0.7345 0.5254 0.5254 0.5503 0.5503
0.4405 0.4405 0.4117 0.4117 0.2661 0.2661 0.1733 0.1733 0.1830 0.1624
0.1231 0.1231 0.1030 0.1030 0.0151 0.0195 0.0531 0.0531 0.0375 0.0375
0.0793 0.0793 0.0631 0.0631 0.0507 0.0507 0.0557 0.0683 0.0653 0.0619
free energy = 0.603462857601E+03 energy without entropy= 0.604468743978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 57) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.1126724E-01 (-0.1058475E-02)
number of electron 87.9999996 magnetization
augmentation part 2.7799449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
2.2912 2.2912 1.7446 0.9795 0.9795 0.8124 0.5308 0.5308 0.5567 0.5567
0.4775 0.4775 0.4799 0.4182 0.2822 0.2822 0.2182 0.2182 0.1857 0.1857
0.1828 0.1251 0.1251 0.0557 0.0557 0.0151 0.0181 0.1043 0.0963 0.0375
0.0375 0.0785 0.0625 0.0625 0.0467 0.0542 0.0542 0.0686 0.0686 0.0662
0.0624
free energy = 0.603451590356E+03 energy without entropy= 0.604467892113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 58) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.3822600E-02 (-0.2155448E-03)
number of electron 87.9999998 magnetization
augmentation part 2.7945884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
2.2896 2.2896 1.8328 0.9806 0.9806 0.7253 0.7253 0.5044 0.5044 0.5974
0.5974 0.5030 0.5030 0.3985 0.3737 0.3737 0.2536 0.2536 0.2218 0.2218
0.1827 0.1534 0.0636 0.0636 0.1080 0.1080 0.1038 0.1038 0.0151 0.0183
0.0362 0.0415 0.0415 0.0612 0.0612 0.0776 0.0553 0.0553 0.0694 0.0694
0.0658 0.0624
free energy = 0.603455412957E+03 energy without entropy= 0.604470820630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 59) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2427703E-02 (-0.3726833E-04)
number of electron 87.9999998 magnetization
augmentation part 2.7921066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4109
2.3235 2.3235 1.7819 0.9920 0.9920 0.8749 0.8749 0.6066 0.6066 0.5777
0.5777 0.5413 0.5413 0.4032 0.3824 0.3824 0.2867 0.2867 0.2510 0.2510
0.1846 0.1658 0.1658 0.0680 0.0680 0.0155 0.1169 0.1067 0.1003 0.1003
0.0219 0.0350 0.0350 0.0617 0.0617 0.0527 0.0527 0.0527 0.0777 0.0699
0.0699 0.0659 0.0621
free energy = 0.603452985254E+03 energy without entropy= 0.604468814162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 60) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.8223745E-03 (-0.3070492E-04)
number of electron 87.9999998 magnetization
augmentation part 2.7892282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4451
2.7201 2.6279 1.7528 1.1521 1.1521 1.0535 1.0535 0.5957 0.5957 0.6448
0.6448 0.5485 0.5485 0.3959 0.3959 0.4134 0.4134 0.3639 0.2543 0.2427
0.2427 0.1788 0.1685 0.0770 0.0770 0.1204 0.1204 0.1030 0.1030 0.0153
0.0192 0.0943 0.0383 0.0383 0.0613 0.0613 0.0451 0.0756 0.0567 0.0567
0.0662 0.0662 0.0661 0.0628
free energy = 0.603452162880E+03 energy without entropy= 0.604469365156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 61) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1951053E-02 (-0.3601144E-04)
number of electron 87.9999998 magnetization
augmentation part 2.7865821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
2.1603 1.6550 1.4777 1.0489 0.9014 0.9014 0.7179 0.7179 0.5332 0.5332
0.5124 0.4706 0.4706 0.3819 0.3819 0.3516 0.3160 0.2262 0.1927 0.1491
0.1133 0.1133 0.1249 0.0110 0.0200 0.0299 0.0485 0.0485 0.0402 0.0457
0.0798 0.0786 0.0701 0.0701 0.0595 0.0595 0.0669 0.0577 0.0616 0.0616
free energy = 0.603450211827E+03 energy without entropy= 0.604464793812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 62) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1920317E-03 (-0.5316791E-04)
number of electron 87.9999999 magnetization
augmentation part 2.8002567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4047
2.4431 1.7426 1.4757 1.1421 0.8727 0.8727 0.7278 0.7278 0.6824 0.6824
0.5684 0.4918 0.4918 0.4113 0.4113 0.3805 0.3609 0.3044 0.2182 0.1870
0.1509 0.1134 0.1134 0.1236 0.0111 0.0195 0.0246 0.0467 0.0467 0.0385
0.0450 0.0776 0.0776 0.0593 0.0593 0.0703 0.0703 0.0572 0.0650 0.0650
0.0624
free energy = 0.603450019795E+03 energy without entropy= 0.604462678370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 63) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.6870498E-03 (-0.1447760E-04)
number of electron 87.9999999 magnetization
augmentation part 2.7944938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
2.4477 1.5609 1.4720 1.4720 0.9389 0.8388 0.8388 0.7473 0.7473 0.5748
0.5748 0.6092 0.4405 0.4405 0.3881 0.3881 0.4148 0.3563 0.3563 0.2121
0.1907 0.1517 0.1168 0.1168 0.1110 0.0111 0.0211 0.0260 0.0499 0.0499
0.0394 0.0394 0.0778 0.0778 0.0582 0.0582 0.0705 0.0705 0.0534 0.0654
0.0622 0.0622
free energy = 0.603449332745E+03 energy without entropy= 0.604463518654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 64) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1329595E-03 (-0.2150772E-05)
number of electron 87.9999999 magnetization
augmentation part 2.7937466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
2.7806 1.6503 1.5699 1.5699 0.9383 0.9383 0.9829 0.7511 0.6659 0.6659
0.5467 0.5467 0.5662 0.3915 0.3915 0.4500 0.4500 0.4367 0.3307 0.3232
0.2092 0.1908 0.1489 0.1171 0.1171 0.0111 0.0209 0.0251 0.0501 0.0501
0.0874 0.0786 0.0786 0.0393 0.0423 0.0578 0.0578 0.0543 0.0616 0.0616
0.0684 0.0660 0.0625
free energy = 0.603449199786E+03 energy without entropy= 0.604463830938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 65) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.9945504E-04 (-0.3729250E-05)
number of electron 87.9999999 magnetization
augmentation part 2.7904936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4485
2.6600 1.7556 1.7556 1.5629 1.1658 0.9568 0.9568 0.7435 0.7435 0.6317
0.6317 0.6266 0.5497 0.5497 0.4434 0.4434 0.3771 0.3771 0.3553 0.3553
0.3411 0.2122 0.1898 0.1469 0.1176 0.1176 0.0116 0.0206 0.0241 0.0525
0.0525 0.0855 0.0783 0.0783 0.0391 0.0450 0.0450 0.0542 0.0542 0.0705
0.0678 0.0623 0.0623 0.0614
free energy = 0.603449100331E+03 energy without entropy= 0.604464880601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 66) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2416305E-04 (-0.1541878E-05)
number of electron 87.9999999 magnetization
augmentation part 2.7922438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
2.0878 2.0878 1.9012 1.4399 0.9351 0.9351 0.7308 0.7308 0.5151 0.5151
0.5268 0.5268 0.3997 0.3718 0.3017 0.3017 0.3044 0.3044 0.2269 0.1834
0.1477 0.1286 0.1286 0.0646 0.0646 0.1023 0.0119 0.0826 0.0826 0.0228
0.0246 0.0441 0.0441 0.0350 0.0465 0.0775 0.0681 0.0567 0.0620 0.0605
free energy = 0.603449076168E+03 energy without entropy= 0.604464630941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 67) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6654632E-04 (-0.9908732E-06)
number of electron 87.9999999 magnetization
augmentation part 2.7939444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4365
2.3529 2.3529 1.9045 1.4677 0.9590 0.9590 0.9048 0.5764 0.5764 0.5836
0.5836 0.4506 0.4506 0.3600 0.3600 0.3684 0.3684 0.2933 0.2933 0.1987
0.1920 0.1380 0.1380 0.1114 0.1114 0.0966 0.0119 0.0624 0.0624 0.0234
0.0227 0.0412 0.0412 0.0369 0.0542 0.0542 0.0728 0.0760 0.0640 0.0602
0.0619
free energy = 0.603449009621E+03 energy without entropy= 0.604463989105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 68) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4826457E-04 (-0.8675394E-06)
number of electron 87.9999999 magnetization
augmentation part 2.7936173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
2.4984 2.4984 1.9443 1.4567 1.0077 0.8794 0.8794 0.7200 0.7200 0.6039
0.6039 0.5312 0.5312 0.5257 0.3941 0.3447 0.3447 0.2804 0.2804 0.2803
0.2193 0.1412 0.1412 0.1501 0.1501 0.0115 0.0934 0.0580 0.0580 0.0227
0.0233 0.0409 0.0409 0.0372 0.0479 0.0629 0.0629 0.0694 0.0729 0.0534
0.0619 0.0619
free energy = 0.603448961357E+03 energy without entropy= 0.604463922306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 69) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1849074E-04 (-0.4082757E-06)
number of electron 87.9999999 magnetization
augmentation part 2.7936894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
3.0911 2.1729 1.9945 1.4748 1.0152 1.0152 0.8669 0.6865 0.6865 0.7196
0.7196 0.4729 0.4729 0.5534 0.4758 0.4340 0.4340 0.3375 0.3375 0.2286
0.2286 0.2316 0.1519 0.1354 0.1354 0.1211 0.0117 0.0578 0.0578 0.0230
0.0396 0.0396 0.0293 0.0350 0.0462 0.0821 0.0726 0.0726 0.0726 0.0556
0.0617 0.0617 0.0614
free energy = 0.603448942866E+03 energy without entropy= 0.604463907463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 70) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1171406E-04 (-0.3017682E-06)
number of electron 87.9999999 magnetization
augmentation part 2.7943463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4909
3.7217 2.0948 1.8460 1.6822 1.1266 1.1266 1.0611 0.8586 0.7094 0.7094
0.5984 0.5984 0.4918 0.4918 0.5354 0.3861 0.3861 0.3631 0.3405 0.3405
0.2358 0.2358 0.2260 0.1507 0.1507 0.1477 0.1206 0.0113 0.0571 0.0571
0.0228 0.0404 0.0404 0.0280 0.0362 0.0833 0.0453 0.0751 0.0725 0.0527
0.0560 0.0631 0.0612 0.0612
free energy = 0.603448931152E+03 energy without entropy= 0.604463522066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 71) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1472270E-04 (-0.2279531E-06)
number of electron 87.9999999 magnetization
augmentation part 2.7948090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
3.2262 1.7076 1.6399 1.3545 1.1214 0.7670 0.7670 0.7231 0.6891 0.6891
0.5724 0.5042 0.5042 0.3113 0.3113 0.3789 0.3597 0.3597 0.3394 0.2373
0.2010 0.1135 0.1135 0.0881 0.0881 0.0871 0.0127 0.0200 0.0200 0.0655
0.0655 0.0260 0.0635 0.0635 0.0405 0.0405 0.0552 0.0552 0.0455 0.0483
free energy = 0.603448916429E+03 energy without entropy= 0.604463337141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 72) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3352790E-05 (-0.6890443E-07)
number of electron 87.9999999 magnetization
augmentation part 2.7948090 magnetization
free energy = 0.603448913077E+03 energy without entropy= 0.604463406772E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0884 2 -97.2246 3 -62.8967 4 -62.0201 5 -62.7509
6 -61.8985 7 -71.4740 8 -62.6081 9 -62.7887 10 -71.4988
11 -79.8257 12 -80.1179 13 -79.9932 14 -80.0202 15 -41.3335
16 -41.7503 17 -41.4592 18 -41.7732 19 -43.0003 20 -42.8736
21 -41.6832 22 -41.0737 23 -43.0030 24 -41.6852 25 -41.6603
26 -43.0822 27 -42.6061 28 -41.5734 29 -41.5055 30 -41.6141
31 -41.4902 32 -41.5351 33 -41.3229 34 -41.6444 35 -41.9211
36 -42.4254 37 -42.1305 38 -43.3025
E-fermi : -5.7558 XC(G=0): -2.0175 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4079 2.00000
2 -20.7147 2.00000
3 -20.6540 2.00000
4 -20.6527 2.00000
5 -19.4611 2.00000
6 -19.4603 2.00000
7 -16.2892 2.00000
8 -16.0363 2.00000
9 -14.5616 2.00000
10 -14.4521 2.00000
11 -14.4422 2.00000
12 -14.2100 2.00000
13 -13.6449 2.00000
14 -12.7064 2.00000
15 -12.6898 2.00000
16 -11.3789 2.00000
17 -10.9534 2.00000
18 -10.6934 2.00000
19 -9.3289 2.00000
20 -8.0348 2.00000
21 -7.6810 2.00000
22 -7.5125 2.00000
23 -6.7840 2.00000
24 -6.5074 2.00000
25 -6.4829 2.00000
26 -6.2673 2.00178
27 -6.2345 2.00368
28 -6.1268 2.02482
29 -5.9752 2.06496
30 -5.9444 2.03625
31 -5.9200 1.99047
32 -5.8828 1.87015
33 -5.8619 1.77259
34 -5.8607 1.76645
35 -5.8546 1.73353
36 -5.8299 1.58171
37 -5.8249 1.54770
38 -5.7972 1.34195
39 -5.7920 1.30052
40 -5.7702 1.12150
41 -5.7669 1.09409
42 -5.7603 1.03836
43 -5.7541 0.98593
44 -5.7458 0.91589
45 -5.7343 0.81892
46 -5.7327 0.80635
47 -5.7235 0.73042
48 -5.7200 0.70218
49 -5.7129 0.64605
50 -5.7017 0.56060
51 -5.7000 0.54790
52 -5.6966 0.52258
53 -5.6850 0.44037
54 -5.6779 0.39313
55 -5.6766 0.38460
56 -5.6708 0.34758
57 -5.6649 0.31194
58 -5.6628 0.29935
59 -5.6543 0.25146
60 -5.6158 0.08026
61 -5.6038 0.04168
62 -5.5796 -0.01588
63 -5.4546 -0.05475
64 -5.2976 -0.00560
65 -5.2305 -0.00129
66 -5.1510 -0.00016
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.892 0.000 0.000 0.000 0.000 0.001 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.000
0.000 0.000 0.000 4.398 0.000 0.001 8.209 0.001
0.000 0.000 0.000 0.000 4.397 0.000 0.001 8.206
0.000 0.001 8.206 0.001 0.000 15.325 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.329 0.001
0.000 0.000 0.000 0.001 8.206 0.001 0.001 15.324
total augmentation occupancy for first ion, spin component: 1
1.491 0.198 -0.015 -0.017 -0.004 0.003 0.005 0.001
0.198 0.027 0.003 -0.001 -0.000 0.001 0.001 0.000
-0.015 0.003 0.487 -0.028 -0.017 0.031 -0.002 -0.001
-0.017 -0.001 -0.028 0.416 -0.021 -0.002 0.028 -0.001
-0.004 -0.000 -0.017 -0.021 0.493 -0.001 -0.001 0.033
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 316.59163 -158.73792 456.00642 -220.86650 2.42694 -592.98765
Hartree 976.65980 894.56652 909.51928 -83.67716 -90.98981 -56.80114
E(xc) -305.90603 -306.17354 -306.27932 -0.48427 -0.11400 -0.12523
Local -1762.22305 -1612.37227 -1624.22561 210.20815 187.11619 133.12945
n-local -72.55796 -73.14060 -73.20307 1.57437 -1.87881 3.10307
augment 5.32673 2.66330 6.83120 -0.20834 1.13961 -2.29085
Kinetic 1211.57687 1242.69801 1219.34353 13.21706 7.23172 17.11891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 375.3742785 -4.5902118 593.8987240 -80.2366987 104.9318405 -498.8534310
in kB 121.4982140 -1.4857239 192.2284994 -25.9703878 33.9635184 -161.4649815
external PRESSURE = 104.0803298 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E+01 -.113E+01 0.167E+02 -.243E+01 0.985E+00 -.170E+02 0.106E+00 0.200E+00 0.329E+00 -.418E-03 -.106E-02 -.677E-03
-.818E+00 0.101E+02 0.886E+01 -.320E+00 -.105E+02 -.986E+01 0.170E+01 0.583E+00 0.155E+01 0.258E-02 -.814E-03 -.636E-03
-.300E+01 0.214E+02 0.631E+01 0.320E+01 -.222E+02 -.614E+01 -.266E+00 0.728E+00 -.215E+00 -.163E-02 -.347E-03 -.477E-03
0.179E+02 -.165E+02 0.647E+01 -.279E+02 0.299E+02 -.115E+02 0.101E+02 -.134E+02 0.508E+01 0.138E-02 -.848E-03 0.193E-02
-.124E+01 -.171E+02 -.694E+01 0.177E+01 0.190E+02 0.837E+01 -.891E+00 -.332E+01 -.238E+01 0.109E-02 0.180E-02 -.234E-03
0.262E+02 -.456E+02 0.305E+02 -.255E+02 0.627E+02 -.351E+02 0.439E+00 -.167E+02 0.592E+01 0.258E-02 0.161E-02 0.996E-03
0.733E+02 -.173E+02 -.860E+02 -.316E+04 0.654E+03 0.393E+04 0.643E+02 -.134E+02 -.800E+02 0.919E-03 0.845E-03 -.175E-02
0.527E+01 0.859E+01 0.148E+02 -.470E+01 -.831E+01 -.201E+02 -.770E+00 -.130E+00 0.775E+01 0.913E-03 0.224E-02 0.947E-03
0.863E+00 0.147E+01 -.156E+02 0.674E+01 -.189E+01 0.114E+02 -.106E+02 0.662E+00 0.585E+01 -.597E-02 0.222E-02 0.453E-02
-.725E+02 0.134E+02 0.953E+02 0.316E+04 -.649E+03 -.393E+04 -.637E+02 0.129E+02 0.793E+02 0.967E-03 0.776E-03 -.173E-02
-.618E+02 -.904E+01 0.451E+02 0.875E+02 -.831E+00 -.671E+02 -.275E+02 0.102E+02 0.233E+02 0.240E-02 0.208E-01 -.117E-01
-.731E+01 0.718E+02 -.353E+02 0.762E+01 -.727E+02 0.353E+02 -.246E+00 0.141E+01 -.417E+00 -.292E-02 0.168E-02 0.195E-02
-.348E+01 -.211E+01 -.357E+01 0.133E+01 0.311E+01 0.533E+01 0.302E+01 -.126E+01 -.230E+01 -.185E-02 0.737E-03 0.351E-03
-.213E+02 -.106E+02 -.538E+02 0.237E+02 0.101E+02 0.564E+02 -.358E+01 0.893E+00 -.407E+01 0.156E-02 0.200E-02 0.100E-02
0.180E+02 -.434E+00 -.117E+02 -.161E+02 0.251E+00 0.106E+02 0.107E+01 -.733E-01 -.582E+00 0.147E-02 -.191E-03 -.958E-03
-.318E+01 -.106E+01 -.367E+01 0.315E+01 0.103E+01 0.364E+01 0.121E-01 0.151E-01 0.171E-01 -.562E-03 -.961E-04 0.613E-04
0.116E+01 0.134E+01 -.118E+01 -.120E+01 -.136E+01 0.118E+01 0.460E-03 0.156E-01 0.220E-01 -.833E-04 -.156E-03 0.154E-03
-.212E+01 0.181E+01 -.265E+01 0.138E+01 -.137E+01 0.230E+01 -.950E-01 0.663E-01 -.664E-01 0.399E-03 -.295E-03 -.235E-03
0.223E+02 -.107E+02 -.381E+01 -.300E+02 0.143E+02 0.579E+01 0.523E+01 -.245E+01 -.135E+01 -.942E-04 -.170E-02 -.263E-03
0.506E+02 -.264E+02 -.487E+02 -.540E+02 0.275E+02 0.522E+02 0.477E+01 -.173E+01 -.435E+01 0.788E-04 0.393E-02 -.186E-02
-.158E+01 -.683E+01 -.287E+01 0.157E+01 0.680E+01 0.285E+01 -.537E-02 0.665E-02 0.775E-02 -.502E-04 0.366E-03 0.257E-03
0.334E+01 0.790E+01 -.797E+01 -.293E+01 -.672E+01 0.666E+01 0.107E+00 0.255E+00 -.320E+00 0.175E-03 0.174E-03 -.161E-03
-.182E+02 0.307E+01 0.635E+01 0.260E+02 -.646E+01 -.823E+01 -.528E+01 0.220E+01 0.125E+01 -.604E-03 -.203E-02 -.210E-03
0.518E+01 0.739E+01 -.217E+01 -.507E+01 -.727E+01 0.220E+01 -.429E-01 -.156E-01 -.175E-01 0.106E-03 -.190E-03 0.218E-03
0.736E+00 -.451E+01 0.165E+00 -.745E+00 0.460E+01 -.269E+00 -.171E-02 0.300E-02 -.145E-01 -.136E-03 0.237E-03 -.313E-03
0.135E+02 0.386E+02 0.638E+00 -.141E+02 -.452E+02 0.651E+00 0.513E+00 0.576E+01 -.115E+01 0.727E-03 0.169E-03 0.358E-03
0.109E+01 0.143E+00 0.794E+01 -.134E+01 0.215E+00 -.747E+01 0.792E+00 -.155E-01 0.850E-01 -.132E-03 0.106E-03 -.246E-03
0.597E+00 0.580E+00 0.134E+01 -.575E+00 -.696E+00 -.124E+01 0.911E-02 0.823E-03 0.202E-02 -.237E-03 -.260E-03 -.180E-03
0.167E+01 -.924E+01 0.894E+01 -.169E+01 0.931E+01 -.894E+01 0.714E-02 -.154E-01 -.481E-02 0.102E-03 0.208E-03 -.237E-03
-.230E+01 -.168E+01 -.302E+01 0.271E+01 0.957E+00 0.290E+01 0.101E-01 -.148E+00 -.110E+00 0.652E-03 -.495E-03 -.348E-03
0.330E+01 -.567E+00 0.511E+00 -.330E+01 0.564E+00 -.460E+00 0.227E-01 -.158E-02 -.343E-03 0.228E-03 0.102E-03 -.150E-04
-.151E+01 -.126E+01 0.606E+01 0.170E+01 0.108E+01 -.578E+01 0.209E-01 -.118E-01 0.176E-01 0.115E-03 0.620E-03 0.196E-03
-.103E+01 -.986E+00 0.296E+01 0.968E+00 0.982E+00 -.285E+01 -.399E-01 0.195E-01 0.470E-01 0.295E-03 0.661E-04 0.200E-03
0.617E+01 -.423E+01 -.317E+01 -.604E+01 0.418E+01 0.306E+01 -.845E-02 -.119E-01 -.195E-01 0.361E-03 0.328E-03 0.224E-03
-.415E+01 -.527E+01 0.718E+01 0.406E+01 0.536E+01 -.720E+01 -.378E-01 0.174E-01 -.805E-01 -.145E-03 0.549E-03 -.494E-04
0.108E+01 -.319E+01 -.805E+01 -.107E+01 0.329E+01 0.727E+01 -.726E+00 0.792E+00 -.161E+01 -.495E-03 0.897E-03 -.259E-03
-.302E+01 -.944E+01 0.141E+02 0.270E+01 0.915E+01 -.135E+02 -.161E+00 -.782E+00 0.156E+01 -.328E-03 0.511E-03 -.246E-03
-.214E+02 0.305E+02 -.117E+02 0.243E+02 -.344E+02 0.132E+02 -.297E+01 0.397E+01 -.156E+01 -.223E-03 0.552E-03 0.545E-04
-----------------------------------------------------------------------------------------------
0.247E+02 0.128E+02 -.315E+02 0.774E-12 -.924E-13 0.208E-12 -.246E+02 -.128E+02 0.315E+02 0.321E-02 0.351E-01 -.937E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.032455 0.058925 0.105940
20.85354 3.51496 6.73054 0.557140 0.214960 0.556399
8.31248 1.97684 10.59361 -0.071457 -0.038248 -0.053596
21.92393 7.86498 1.22255 0.055263 -0.055187 0.015613
1.58900 14.25072 7.12561 -0.360220 -1.433009 -0.946579
4.54771 12.04163 12.34299 1.132791 0.354518 1.368569
17.80900 6.85252 8.80895 -3021.079263 622.878910 3759.548431
1.09149 11.75862 5.61011 -0.196183 0.147404 2.500740
11.96062 4.85922 2.93228 -3.024780 0.245805 1.700168
17.94125 6.82526 8.64439 3021.163213 -622.923406 -3759.513475
15.36234 5.40512 13.30718 -1.823382 0.350957 1.262284
14.83795 3.02074 0.02462 0.061951 0.551911 -0.348870
9.09139 8.22647 12.41019 0.872688 -0.258602 -0.539536
6.21296 11.39366 14.50486 -1.188879 0.358691 -1.424409
10.44397 4.97802 3.78551 3.040401 -0.255746 -1.725012
9.89430 13.80774 1.04359 -0.015399 -0.006604 -0.007355
6.04148 3.78698 2.17204 -0.035996 -0.006365 0.022508
2.37161 3.73672 10.11761 -0.830871 0.510976 -0.413511
7.80080 4.45469 10.77834 -2.483476 1.071240 0.622826
14.62704 5.68320 13.97054 1.393366 -0.620561 -0.861268
16.70443 9.47841 14.67552 -0.010994 -0.025933 -0.012369
0.57381 10.35576 7.35655 0.515603 1.430879 -1.632103
8.41591 4.17560 10.62613 2.495859 -1.188973 -0.625166
5.22519 7.64597 13.56168 0.066380 0.105927 0.009569
15.87603 11.45473 9.71283 -0.013054 0.095925 -0.118745
4.43125 10.95672 12.53404 -0.076594 -0.765310 0.140409
11.43394 7.31649 11.71093 0.539276 0.343452 0.549812
15.15316 14.46850 7.23295 0.028060 -0.114745 0.094347
17.90139 8.94299 6.57046 -0.011677 0.047049 -0.007286
0.44906 4.94194 9.18750 0.419963 -0.868343 -0.231850
0.53685 9.68785 12.02497 0.024791 -0.004209 0.049894
7.03899 13.60044 8.97238 0.200647 -0.192711 0.301924
2.30919 2.02233 3.77276 -0.104049 0.015730 0.161847
2.29248 12.64453 0.46198 0.118512 -0.058296 -0.128573
8.20087 11.06968 10.64849 -0.135973 0.109805 -0.101991
13.16000 6.80258 12.76690 -0.719383 0.899075 -2.392880
12.73903 7.24413 11.87655 -0.480038 -1.070315 2.146457
0.57827 6.99098 1.56833 -0.056693 0.094426 -0.073163
-----------------------------------------------------------------------------------
total drift: 0.078579 -0.014066 0.008254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 603.4489130766 eV
energy without entropy= 604.4634067718 energy(sigma->0) = 603.78707764
d Force =-0.4292972E+04[-0.859E+04, 0.746E+01] d Energy =-0.6605796E+03-0.363E+04
d Force =-0.4517197E+04[-0.898E+04,-0.574E+02] d Ewald =-0.9402681E+03-0.358E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.228E+07 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 60.2159
eigenvalue spectrum of G is334.3237 18.4501 1.0196 0.1618 2.1715 5.1683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1018881E+02 (-0.1423718E+02)
number of electron 87.9999988 magnetization
augmentation part 3.0305412 magnetization
free energy = 0.613637723030E+03 energy without entropy= 0.614605007459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2557579E+02 (-0.1270915E+02)
number of electron 88.0000031 magnetization
augmentation part 2.3351585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
0.5628
free energy = 0.588061930350E+03 energy without entropy= 0.588531083486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1722728E+02 (-0.2504991E+02)
number of electron 87.9999955 magnetization
augmentation part 1.9584815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.6009 0.1832
free energy = 0.570834645444E+03 energy without entropy= 0.570822634675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.2240217E+02 (-0.1415696E+02)
number of electron 87.9999999 magnetization
augmentation part 4.5964414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
2.2520 0.2548 0.1946
free energy = 0.548432472039E+03 energy without entropy= 0.548472764223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2609690E+02 (-0.5468330E+01)
number of electron 88.0000007 magnetization
augmentation part 4.2196903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
2.3571 0.1857 0.2671 0.2671
free energy = 0.574529370914E+03 energy without entropy= 0.574591586080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9014650E+01 (-0.7354001E+01)
number of electron 88.0000001 magnetization
augmentation part 4.1679144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
2.4025 0.3546 0.3546 0.1776 0.1776
free energy = 0.583544021263E+03 energy without entropy= 0.583585983744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.6384678E+01 (-0.2446415E+01)
number of electron 87.9999992 magnetization
augmentation part 4.1079411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
2.4392 0.4500 0.4500 0.1734 0.1734 0.1613
free energy = 0.589928699747E+03 energy without entropy= 0.589889745224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9123255E+01 (-0.1598402E+01)
number of electron 87.9999990 magnetization
augmentation part 3.2630358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
2.4581 0.4557 0.4557 0.1799 0.1799 0.1684 0.1187
free energy = 0.599051954265E+03 energy without entropy= 0.599247858601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3651698E+00 (-0.2262274E+01)
number of electron 87.9999961 magnetization
augmentation part 3.0197660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
2.4711 0.4863 0.4863 0.2362 0.2362 0.1660 0.1229 0.0686
free energy = 0.599417124073E+03 energy without entropy= 0.599743492570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3809164E+01 (-0.9550735E+00)
number of electron 87.9999990 magnetization
augmentation part 3.6770231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4941
2.4705 0.5221 0.5221 0.2504 0.2504 0.1651 0.1264 0.0697 0.0697
free energy = 0.603226288455E+03 energy without entropy= 0.603471131977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2378509E+01 (-0.2016996E+00)
number of electron 87.9999984 magnetization
augmentation part 3.4806210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
2.4738 0.5684 0.5684 0.2629 0.2629 0.1643 0.1321 0.1036 0.1036 0.0681
free energy = 0.605604797393E+03 energy without entropy= 0.605951302886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1595457E+01 (-0.4090024E+00)
number of electron 87.9999979 magnetization
augmentation part 3.3008422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
2.4755 0.6100 0.6100 0.2814 0.2814 0.1602 0.1602 0.1632 0.1237 0.0638
0.0638
free energy = 0.607200254426E+03 energy without entropy= 0.607348087627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1246777E+01 (-0.3737030E+00)
number of electron 87.9999987 magnetization
augmentation part 3.4570621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
2.4781 0.6656 0.6656 0.3096 0.3096 0.1858 0.1858 0.1647 0.1221 0.0677
0.0624 0.0624
free energy = 0.608447031485E+03 energy without entropy= 0.608823352130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5869505E+00 (-0.3136807E+00)
number of electron 87.9999986 magnetization
augmentation part 3.5887341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4235
2.4786 0.7013 0.7013 0.3375 0.3375 0.2006 0.2006 0.1662 0.1200 0.0747
0.0677 0.0677 0.0522
free energy = 0.609033981969E+03 energy without entropy= 0.609436164472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.6460316E+00 (-0.1223825E+00)
number of electron 87.9999984 magnetization
augmentation part 3.4233117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
2.4783 0.7791 0.7791 0.3718 0.3718 0.2100 0.2100 0.1678 0.1195 0.0794
0.0794 0.0635 0.0635 0.0397
free energy = 0.609680013606E+03 energy without entropy= 0.609941107032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1101712E+01 (-0.8180711E-01)
number of electron 87.9999986 magnetization
augmentation part 3.5159654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4126
2.4768 0.8783 0.8783 0.3981 0.3981 0.2189 0.2189 0.1679 0.1216 0.1024
0.1024 0.0630 0.0630 0.0638 0.0376
free energy = 0.610781725284E+03 energy without entropy= 0.611124710296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5544237E+00 (-0.8211149E-01)
number of electron 87.9999996 magnetization
augmentation part 2.7041635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
2.4796 0.8333 0.8333 0.3856 0.3856 0.2137 0.2137 0.1708 0.1191 0.0887
0.0887 0.0713 0.0623 0.0623 0.0400 0.0400
free energy = 0.611336148997E+03 energy without entropy= 0.611943516348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5602422E+00 (-0.6043525E+00)
number of electron 87.9999987 magnetization
augmentation part 3.5989788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3898
2.4821 0.9625 0.9625 0.4198 0.4198 0.2204 0.2204 0.1661 0.1189 0.1189
0.1212 0.0935 0.0935 0.0668 0.0668 0.0558 0.0379
free energy = 0.610775906751E+03 energy without entropy= 0.611138145471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3800339E+00 (-0.2819572E+00)
number of electron 87.9999990 magnetization
augmentation part 3.5666412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
2.4820 0.9812 0.9812 0.4334 0.4334 0.2214 0.2214 0.1613 0.1372 0.1372
0.1236 0.0956 0.0956 0.0638 0.0638 0.0560 0.0506 0.0389
free energy = 0.611155940676E+03 energy without entropy= 0.611539150900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5246442E+00 (-0.3241020E-01)
number of electron 87.9999986 magnetization
augmentation part 3.4329581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3749
2.4839 0.9674 0.9674 0.4466 0.4466 0.2743 0.2743 0.2001 0.2001 0.1614
0.1272 0.0932 0.0932 0.0801 0.0801 0.0667 0.0667 0.0549 0.0384
free energy = 0.611680584923E+03 energy without entropy= 0.612144366818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7173170E-01 (-0.5497988E-01)
number of electron 87.9999989 magnetization
augmentation part 3.5104138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
2.4854 0.9757 0.9757 0.5098 0.5098 0.3258 0.3258 0.2078 0.2078 0.1707
0.1226 0.0987 0.0987 0.0845 0.0845 0.0663 0.0663 0.0608 0.0547 0.0384
free energy = 0.611608853221E+03 energy without entropy= 0.612045810395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2060225E+00 (-0.9049666E-01)
number of electron 87.9999990 magnetization
augmentation part 3.6180173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
2.4863 1.0962 1.0962 0.6141 0.6141 0.3570 0.3570 0.2188 0.2188 0.1766
0.1055 0.1055 0.1099 0.1099 0.0816 0.0816 0.0666 0.0666 0.0662 0.0541
0.0384
free energy = 0.611402830770E+03 energy without entropy= 0.611816013826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4571918E+00 (-0.7162030E-01)
number of electron 87.9999992 magnetization
augmentation part 3.5616865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.4875 1.3185 1.3185 0.6711 0.6711 0.3796 0.3796 0.2198 0.2198 0.1792
0.1274 0.1274 0.1048 0.1048 0.0872 0.0872 0.0769 0.0667 0.0667 0.0626
0.0542 0.0384
free energy = 0.611860022597E+03 energy without entropy= 0.612390445246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 24) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7243302E-01 (-0.5431418E-01)
number of electron 87.9999990 magnetization
augmentation part 3.4772046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3936
2.4872 1.3433 1.3433 0.6711 0.6711 0.3864 0.3864 0.2232 0.2232 0.1702
0.1492 0.1492 0.1188 0.1007 0.1007 0.0838 0.0838 0.0662 0.0662 0.0683
0.0683 0.0542 0.0384
free energy = 0.611932455622E+03 energy without entropy= 0.612466191574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 25) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3214567E+00 (-0.1231845E-01)
number of electron 87.9999989 magnetization
augmentation part 3.3907041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
2.4876 1.2971 1.2971 0.6771 0.6771 0.4165 0.4165 0.2539 0.2539 0.1985
0.1985 0.1416 0.1416 0.1026 0.1026 0.0838 0.0838 0.0667 0.0667 0.0752
0.0752 0.0663 0.0542 0.0384
free energy = 0.612253912312E+03 energy without entropy= 0.612995451734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2890564E+00 (-0.1540932E-01)
number of electron 87.9999989 magnetization
augmentation part 3.4032393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3811
2.4883 1.2569 1.2569 0.7187 0.7187 0.4467 0.4467 0.2739 0.2739 0.2083
0.2083 0.1652 0.1266 0.1266 0.1041 0.1041 0.0850 0.0850 0.0664 0.0664
0.0726 0.0675 0.0675 0.0542 0.0384
free energy = 0.612542968761E+03 energy without entropy= 0.613240937668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1455479E+00 (-0.2421519E-01)
number of electron 87.9999989 magnetization
augmentation part 3.4883499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
2.4881 1.2632 1.2632 0.7460 0.7460 0.4608 0.4608 0.2834 0.2834 0.2100
0.2100 0.1700 0.1243 0.1243 0.1047 0.1047 0.0857 0.0857 0.0762 0.0662
0.0662 0.0680 0.0680 0.0384 0.0545 0.0545
free energy = 0.612397420894E+03 energy without entropy= 0.612944861648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.8461493E-01 (-0.1009332E-02)
number of electron 87.9999989 magnetization
augmentation part 3.4574802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3755
2.4881 1.3225 1.3225 0.7692 0.7692 0.4704 0.4704 0.2962 0.2962 0.2007
0.2007 0.1730 0.1730 0.1578 0.1342 0.1028 0.1028 0.0846 0.0846 0.0867
0.0665 0.0665 0.0690 0.0690 0.0689 0.0542 0.0384
free energy = 0.612482035823E+03 energy without entropy= 0.613058644506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1158417E+00 (-0.1337996E-02)
number of electron 87.9999989 magnetization
augmentation part 3.4757164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
2.4878 1.3945 1.3945 0.7983 0.7983 0.4864 0.4864 0.3205 0.3205 0.2302
0.2302 0.1800 0.1800 0.1537 0.1355 0.1032 0.1032 0.0996 0.0848 0.0848
0.0384 0.0665 0.0665 0.0727 0.0682 0.0682 0.0542 0.0602
free energy = 0.612366194096E+03 energy without entropy= 0.612927923506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2059475E-01 (-0.1088721E-02)
number of electron 87.9999988 magnetization
augmentation part 3.4437793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4160
2.4879 1.7329 1.7329 0.8840 0.8840 0.6088 0.6088 0.3949 0.3949 0.2505
0.2505 0.2119 0.1979 0.1979 0.1381 0.1381 0.1035 0.1035 0.0852 0.0852
0.0384 0.0665 0.0665 0.0803 0.0709 0.0709 0.0542 0.0634 0.0625
free energy = 0.612386788841E+03 energy without entropy= 0.612977591786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2549284E-01 (-0.3059295E-01)
number of electron 87.9999989 magnetization
augmentation part 3.3541899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
2.4869 1.9313 1.9313 0.9374 0.9374 0.6949 0.6949 0.4194 0.4194 0.2904
0.2546 0.2546 0.1912 0.1912 0.1393 0.1393 0.1035 0.1035 0.0986 0.0852
0.0852 0.0384 0.0665 0.0665 0.0774 0.0542 0.0693 0.0693 0.0627 0.0627
free energy = 0.612361296000E+03 energy without entropy= 0.612971101534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8670075E+00 (-0.8656558E-01)
number of electron 87.9999999 magnetization
augmentation part 2.7289854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4181
2.4851 1.9351 1.9351 0.9053 0.9053 0.6943 0.6943 0.4020 0.4020 0.3709
0.2551 0.2551 0.1899 0.1899 0.1392 0.1392 0.1035 0.1035 0.0852 0.0852
0.0958 0.0665 0.0665 0.0785 0.0384 0.0689 0.0689 0.0542 0.0628 0.0628
0.0235
free energy = 0.611494288484E+03 energy without entropy= 0.612362561662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 33) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1899250E+00 (-0.1405042E-01)
number of electron 88.0000006 magnetization
augmentation part 2.8456384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
2.4867 1.9176 1.9176 0.9388 0.9388 0.6851 0.6851 0.4193 0.4193 0.2946
0.2528 0.2528 0.1908 0.1908 0.1395 0.1395 0.1035 0.1035 0.0704 0.0704
0.0987 0.0852 0.0852 0.0384 0.0665 0.0665 0.0761 0.0693 0.0693 0.0542
0.0630 0.0630
free energy = 0.611684213515E+03 energy without entropy= 0.612563747746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 34) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1782221E+00 (-0.1470693E-01)
number of electron 88.0000006 magnetization
augmentation part 2.8778288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3957
2.4866 1.9165 1.9165 0.9399 0.9399 0.6855 0.6855 0.4198 0.4198 0.2938
0.2528 0.2528 0.1908 0.1908 0.1395 0.1395 0.1035 0.1035 0.0706 0.0706
0.0051 0.0988 0.0852 0.0852 0.0384 0.0665 0.0665 0.0762 0.0694 0.0694
0.0542 0.0630 0.0630
free energy = 0.611862435582E+03 energy without entropy= 0.612714950437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3015407E-01 (-0.4270701E-03)
number of electron 88.0000007 magnetization
augmentation part 2.9142105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
2.4866 1.9081 1.9081 0.9332 0.9332 0.6907 0.6907 0.4211 0.4211 0.2935
0.2518 0.2518 0.1902 0.1902 0.1283 0.1283 0.1396 0.1396 0.1035 0.1035
0.1016 0.0852 0.0852 0.0384 0.0665 0.0665 0.0758 0.0694 0.0694 0.0542
0.0636 0.0636 0.0617 0.0617
free energy = 0.611892589651E+03 energy without entropy= 0.612733273702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7155840E-02 (-0.9470973E-04)
number of electron 88.0000007 magnetization
augmentation part 2.9122753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
2.4892 1.8698 1.8698 0.9160 0.9160 0.7050 0.7050 0.4225 0.4225 0.3267
0.3267 0.2655 0.2496 0.2496 0.1922 0.1922 0.1403 0.1403 0.1035 0.1035
0.1053 0.0853 0.0853 0.0827 0.0827 0.0384 0.0665 0.0665 0.0779 0.0542
0.0693 0.0693 0.0644 0.0639 0.0639
free energy = 0.611899745491E+03 energy without entropy= 0.612743814345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 37) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2474272E+00 (-0.6317662E-01)
number of electron 88.0000001 magnetization
augmentation part 3.2540983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
2.4884 1.8547 1.8547 0.9298 0.9298 0.7240 0.7240 0.4245 0.4245 0.3778
0.3778 0.2619 0.2523 0.2523 0.1950 0.1950 0.1398 0.1398 0.1035 0.1035
0.0955 0.0955 0.0848 0.0848 0.0869 0.0869 0.0384 0.0666 0.0666 0.0542
0.0702 0.0702 0.0676 0.0676 0.0646 0.0565
free energy = 0.612147172703E+03 energy without entropy= 0.612912304975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 38) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1934719E+00 (-0.1090003E-01)
number of electron 88.0000003 magnetization
augmentation part 3.1303726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3783
2.4882 1.8444 1.8444 0.9297 0.9297 0.7273 0.7273 0.4232 0.4232 0.4057
0.4057 0.2535 0.2535 0.2586 0.1961 0.1961 0.1395 0.1395 0.1035 0.1035
0.1030 0.1030 0.0849 0.0849 0.0384 0.0816 0.0816 0.0666 0.0666 0.0542
0.0684 0.0684 0.0679 0.0679 0.0644 0.0508 0.0508
free energy = 0.611953700783E+03 energy without entropy= 0.612771814304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1206258E+00 (-0.1755698E-01)
number of electron 87.9999996 magnetization
augmentation part 3.2945776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3977
2.4892 1.6015 1.6015 1.2043 1.2043 0.7957 0.7957 0.5096 0.5096 0.4639
0.4639 0.3702 0.3702 0.2375 0.2375 0.2403 0.1957 0.1623 0.1623 0.1338
0.1338 0.1035 0.1035 0.0853 0.0853 0.0774 0.0774 0.0384 0.0665 0.0665
0.0779 0.0700 0.0700 0.0542 0.0648 0.0634 0.0634 0.0607
free energy = 0.612074326599E+03 energy without entropy= 0.612844697861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 40) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8483230E-01 (-0.1044605E+00)
number of electron 87.9999994 magnetization
augmentation part 2.6809763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
2.4911 1.6417 1.6417 1.0977 1.0977 0.8631 0.8631 0.5216 0.5216 0.4567
0.4567 0.3929 0.3929 0.2447 0.2447 0.2522 0.1985 0.1985 0.1544 0.1544
0.1316 0.1316 0.1035 0.1035 0.0854 0.0854 0.0779 0.0779 0.0384 0.0665
0.0665 0.0772 0.0700 0.0700 0.0542 0.0650 0.0636 0.0636 0.0594
free energy = 0.611989494298E+03 energy without entropy= 0.613014095607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 41) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2724165E+00 (-0.5929190E-01)
number of electron 87.9999991 magnetization
augmentation part 3.1948414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
2.4939 1.6438 1.6438 1.1778 1.1778 0.8322 0.8322 0.5247 0.5247 0.5402
0.5402 0.4534 0.4534 0.3576 0.2505 0.2505 0.2118 0.2118 0.1703 0.1703
0.1609 0.1334 0.1334 0.1035 0.1035 0.0854 0.0854 0.0777 0.0777 0.0384
0.0665 0.0665 0.0773 0.0700 0.0700 0.0542 0.0650 0.0635 0.0635 0.0596
free energy = 0.612261910757E+03 energy without entropy= 0.613078089239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 42) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1284223E+00 (-0.1120188E-01)
number of electron 87.9999992 magnetization
augmentation part 3.3628417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4124
2.4936 1.6592 1.6592 1.3583 1.0952 1.0952 0.7719 0.6168 0.6168 0.5323
0.5323 0.4225 0.4225 0.3436 0.3436 0.2372 0.2372 0.2444 0.2113 0.1922
0.1647 0.1647 0.1329 0.1329 0.1035 0.1035 0.0854 0.0854 0.0777 0.0777
0.0384 0.0665 0.0665 0.0773 0.0700 0.0700 0.0542 0.0650 0.0635 0.0635
0.0596
free energy = 0.612390333046E+03 energy without entropy= 0.613135305641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 43) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2978340E+00 (-0.1525302E-01)
number of electron 87.9999994 magnetization
augmentation part 2.9999234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4216
2.4850 2.0503 1.6564 1.6564 1.0691 1.0691 0.6472 0.6472 0.5312 0.5312
0.5170 0.5170 0.4955 0.3692 0.3692 0.2496 0.2391 0.2391 0.2018 0.1761
0.1761 0.1607 0.1607 0.1330 0.1330 0.1035 0.1035 0.0854 0.0854 0.0777
0.0777 0.0384 0.0665 0.0665 0.0773 0.0700 0.0700 0.0542 0.0650 0.0635
0.0635 0.0596
free energy = 0.612688167047E+03 energy without entropy= 0.613681098785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6506300E-01 (-0.1385821E-01)
number of electron 87.9999997 magnetization
augmentation part 2.7607805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4258
2.4386 2.4386 1.6752 1.6752 1.0827 1.0827 0.6618 0.6618 0.5262 0.5262
0.5342 0.5342 0.4107 0.3569 0.3569 0.2548 0.2392 0.2392 0.2089 0.2089
0.2019 0.1726 0.1644 0.1644 0.1330 0.1330 0.1035 0.1035 0.0854 0.0854
0.0777 0.0777 0.0384 0.0665 0.0665 0.0773 0.0700 0.0700 0.0542 0.0650
0.0635 0.0635 0.0596
free energy = 0.612623104044E+03 energy without entropy= 0.613665460409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 45) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1897500E+00 (-0.3233629E-02)
number of electron 87.9999998 magnetization
augmentation part 2.8479159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4372
2.7147 2.5351 1.6866 1.6866 1.0675 1.0675 0.6802 0.6802 0.5169 0.5169
0.5332 0.5332 0.3950 0.3950 0.3588 0.3588 0.3551 0.2823 0.2387 0.2387
0.1961 0.1885 0.1885 0.1635 0.1635 0.1330 0.1330 0.1035 0.1035 0.0854
0.0854 0.0777 0.0777 0.0384 0.0665 0.0665 0.0773 0.0700 0.0700 0.0542
0.0650 0.0635 0.0635 0.0596
free energy = 0.612812854051E+03 energy without entropy= 0.613829346419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 46) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.9090565E-01 (-0.2546822E-02)
number of electron 87.9999999 magnetization
augmentation part 2.9234577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3384
1.4605 1.3144 1.3144 0.9819 0.9819 0.6116 0.6336 0.6336 0.4379 0.4379
0.4478 0.4478 0.4145 0.4145 0.3940 0.3940 0.1895 0.1895 0.1778 0.1778
0.1069 0.1069 0.1251 0.1047 0.1047 0.0313 0.0313 0.0830 0.0830 0.0401
0.0658 0.0658 0.0766 0.0581 0.0581 0.0690 0.0690 0.0682 0.0682 0.0659
free energy = 0.612903759705E+03 energy without entropy= 0.613906285558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 47) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1099423E+00 (-0.5430903E-03)
number of electron 87.9999999 magnetization
augmentation part 2.9448465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3643
1.8024 1.4949 1.2787 1.2787 0.9932 0.9932 0.6784 0.6784 0.3949 0.3949
0.5468 0.4552 0.4552 0.3717 0.3717 0.3518 0.2002 0.2002 0.1995 0.1184
0.1184 0.1441 0.1441 0.1270 0.0909 0.0909 0.1003 0.1003 0.0313 0.0313
0.0403 0.0661 0.0661 0.0751 0.0583 0.0583 0.0681 0.0681 0.0653 0.0676
0.0676
free energy = 0.612793817442E+03 energy without entropy= 0.613790327343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 48) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.8072479E-01 (-0.3620615E-03)
number of electron 88.0000000 magnetization
augmentation part 2.9354283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
2.4235 1.6607 1.6607 1.5607 0.9816 0.9816 0.7257 0.7257 0.6843 0.6843
0.6358 0.4654 0.4654 0.4342 0.3758 0.3758 0.2456 0.2194 0.1900 0.1695
0.1695 0.1498 0.0028 0.1094 0.1094 0.0906 0.0906 0.1005 0.0320 0.0320
0.0663 0.0663 0.0874 0.0874 0.0423 0.0513 0.0574 0.0715 0.0715 0.0610
0.0663 0.0682
free energy = 0.612713092651E+03 energy without entropy= 0.613706478129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 49) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1722074E-01 (-0.1340966E-03)
number of electron 88.0000000 magnetization
augmentation part 2.9178987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4239
1.7015 1.6782 1.6782 1.5748 1.5748 1.0584 1.0584 0.7178 0.7178 0.6458
0.6458 0.6016 0.4582 0.4582 0.4284 0.3461 0.3461 0.2491 0.2227 0.1905
0.1905 0.1458 0.1458 0.1194 0.0858 0.0858 0.0925 0.0925 0.0275 0.0338
0.0543 0.0543 0.0418 0.0937 0.0910 0.0606 0.0606 0.0730 0.0730 0.0581
0.0615 0.0667 0.0682
free energy = 0.612730313391E+03 energy without entropy= 0.613723830451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4751526E+00 (-0.1073651E-01)
number of electron 87.9999997 magnetization
augmentation part 3.0456653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4721
2.6903 2.6903 1.6763 1.4653 1.4653 1.1404 1.1404 0.7692 0.7692 0.6362
0.6362 0.5601 0.5601 0.4717 0.4717 0.4066 0.3136 0.3136 0.2529 0.2100
0.2028 0.2028 0.1561 0.1561 0.1225 0.1225 0.0876 0.0876 0.0862 0.0862
0.0270 0.0333 0.0533 0.0533 0.0895 0.0409 0.0731 0.0731 0.0622 0.0622
0.0581 0.0601 0.0668 0.0682
free energy = 0.613205465964E+03 energy without entropy= 0.614176434566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 51) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4289113E+00 (-0.4646951E-02)
number of electron 88.0000001 magnetization
augmentation part 3.1244740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3875
1.6637 1.2498 1.4743 1.4743 1.2449 1.2449 0.6922 0.6922 0.4509 0.4509
0.5293 0.5293 0.4779 0.4779 0.3274 0.3274 0.3249 0.1925 0.1925 0.1515
0.1127 0.1127 0.0212 0.0212 0.1052 0.1052 0.0232 0.0342 0.0760 0.0760
0.0824 0.0416 0.0676 0.0676 0.0551 0.0734 0.0590 0.0642 0.0642 0.0686
free energy = 0.613634377223E+03 energy without entropy= 0.614538641942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 52) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1420181E+00 (-0.7754765E-02)
number of electron 88.0000000 magnetization
augmentation part 3.0994971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
1.9577 1.7081 1.4329 1.4329 1.3293 1.3293 0.7095 0.7095 0.7582 0.4576
0.4576 0.4900 0.4900 0.4995 0.4995 0.3443 0.3443 0.2346 0.2084 0.2084
0.1320 0.1186 0.1186 0.0842 0.0842 0.0210 0.0210 0.0190 0.0190 0.0992
0.0345 0.0365 0.0490 0.0781 0.0779 0.0628 0.0628 0.0621 0.0621 0.0688
0.0688
free energy = 0.613492359139E+03 energy without entropy= 0.614444605842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 53) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.5051528E-01 (-0.3473385E-03)
number of electron 87.9999999 magnetization
augmentation part 3.1148465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4049
1.8638 1.7331 1.4243 1.4243 1.3707 1.3707 0.6982 0.6982 0.6924 0.5649
0.5649 0.5358 0.5358 0.1979 0.1979 0.3394 0.3394 0.2168 0.2168 0.2493
0.2493 0.1772 0.1772 0.1445 0.0007 0.1148 0.0186 0.0320 0.0320 0.0345
0.0907 0.0426 0.0810 0.0764 0.0764 0.0539 0.0539 0.0587 0.0587 0.0681
0.0681 0.0626
free energy = 0.613441843855E+03 energy without entropy= 0.614392096525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 54) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2328554E-02 (-0.2703026E-04)
number of electron 87.9999999 magnetization
augmentation part 3.1163528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4148
1.7361 1.3251 1.3251 1.4610 1.4610 1.1973 1.1973 0.7073 0.7073 0.6589
0.5826 0.5826 0.5292 0.5292 0.3962 0.3962 0.3511 0.3511 0.2804 0.2553
0.1971 0.1971 0.1532 0.1020 0.1020 0.1179 0.0208 0.0208 0.0268 0.0268
0.0883 0.0883 0.0344 0.0445 0.0445 0.0781 0.0781 0.0612 0.0612 0.0691
0.0691 0.0626 0.0626
free energy = 0.613439515301E+03 energy without entropy= 0.614389256826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 55) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8301186E-01 (-0.4528130E-03)
number of electron 88.0000000 magnetization
augmentation part 3.1108292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4698
2.2616 2.2616 1.9495 1.8448 1.3780 1.3780 0.6422 0.6422 0.6775 0.6775
0.6477 0.6477 0.5678 0.5678 0.5705 0.4005 0.4005 0.4100 0.3500 0.3500
0.2471 0.2040 0.2040 0.1541 0.1203 0.0809 0.0809 0.0194 0.0194 0.0938
0.0938 0.0241 0.0344 0.0394 0.0394 0.0450 0.0804 0.0804 0.0620 0.0620
0.0687 0.0687 0.0625 0.0625
free energy = 0.613522527164E+03 energy without entropy= 0.614465151022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 56) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1257122E+00 (-0.3623956E-02)
number of electron 88.0000002 magnetization
augmentation part 3.0411694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4017
1.6032 1.6032 1.4064 1.4064 1.2519 1.1179 0.7938 0.7938 0.5788 0.5788
0.6812 0.4594 0.4594 0.4170 0.4170 0.2867 0.2867 0.2632 0.1960 0.1960
0.1481 0.1481 0.0963 0.0963 0.0156 0.0156 0.0174 0.0242 0.0242 0.0349
0.0786 0.0760 0.0556 0.0556 0.0579 0.0579 0.0686 0.0686 0.0630 0.0673
free energy = 0.613648239327E+03 energy without entropy= 0.614590424353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 57) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1571346E+00 (-0.3825141E-02)
number of electron 88.0000002 magnetization
augmentation part 3.0621512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4171
1.8949 1.8949 1.4678 1.3066 1.3066 0.8447 0.7357 0.7357 0.7822 0.7822
0.6878 0.5128 0.5128 0.4412 0.4412 0.2933 0.2933 0.3074 0.2666 0.2113
0.2113 0.1198 0.1081 0.0181 0.0181 0.0244 0.0244 0.0179 0.0889 0.0889
0.0364 0.0779 0.0588 0.0588 0.0543 0.0543 0.0588 0.0588 0.0719 0.0654
0.0675
free energy = 0.613805373946E+03 energy without entropy= 0.614725531572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 58) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.4255044E-01 (-0.1828813E-02)
number of electron 88.0000000 magnetization
augmentation part 3.0730820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4197
2.2027 2.2027 1.4075 1.3453 1.3453 0.8501 0.7344 0.7344 0.6111 0.6111
0.6561 0.5253 0.5253 0.2045 0.4472 0.4472 0.3167 0.3167 0.3314 0.2379
0.2379 0.1818 0.1390 0.0167 0.0167 0.0213 0.0213 0.0184 0.0939 0.0863
0.0863 0.0381 0.0795 0.0491 0.0551 0.0551 0.0592 0.0592 0.0592 0.0656
0.0682 0.0682
free energy = 0.613762823510E+03 energy without entropy= 0.614687403579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 59) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2080821E-01 (-0.3451571E-03)
number of electron 87.9999999 magnetization
augmentation part 3.0977190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
2.1565 2.1565 1.6291 1.4820 1.4820 0.8190 0.8190 0.8827 0.8827 0.6534
0.6534 0.5565 0.5565 0.4258 0.4258 0.4287 0.4287 0.3331 0.3042 0.3042
0.2425 0.2082 0.2082 0.1333 0.0195 0.0195 0.0154 0.0350 0.0350 0.0961
0.0314 0.0859 0.0859 0.0783 0.0558 0.0558 0.0732 0.0559 0.0559 0.0581
0.0581 0.0656 0.0672
free energy = 0.613742015299E+03 energy without entropy= 0.614661673993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 60) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2311300E+00 (-0.5088241E-01)
number of electron 88.0000006 magnetization
augmentation part 2.8658822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4239
1.8149 1.8149 1.8222 1.5191 1.5191 0.9274 0.9274 0.7322 0.7322 0.6714
0.6714 0.5427 0.5427 0.3848 0.3848 0.4185 0.4185 0.3417 0.3047 0.3047
0.2491 0.1876 0.1876 0.1497 0.0435 0.0435 0.0030 0.0154 0.0225 0.0225
0.0954 0.0859 0.0859 0.0356 0.0825 0.0506 0.0506 0.0585 0.0585 0.0750
0.0600 0.0600 0.0674 0.0674
free energy = 0.613973145272E+03 energy without entropy= 0.615010888400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 61) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3141142E-01 (-0.9493028E-02)
number of electron 88.0000008 magnetization
augmentation part 2.7460135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
1.5738 1.4433 1.4433 1.2405 1.2405 0.6303 0.6303 0.6965 0.6965 0.5298
0.5298 0.4134 0.4134 0.3289 0.3289 0.3545 0.1294 0.2718 0.0582 0.2237
0.1930 0.1930 0.1418 0.1418 0.0124 0.0124 0.0154 0.0893 0.0318 0.0423
0.0423 0.0400 0.0788 0.0748 0.0692 0.0646 0.0646 0.0549 0.0577 0.0617
free energy = 0.613941733856E+03 energy without entropy= 0.615008594637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 62) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2400666E+01 (-0.2123001E+00)
number of electron 88.0000014 magnetization
augmentation part 2.2758165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
1.5721 1.5721 1.1521 1.1521 1.1217 1.1217 0.7699 0.5872 0.5872 0.5583
0.5583 0.4394 0.4394 0.4246 0.3103 0.3103 0.1610 0.3140 0.2332 0.1996
0.1996 0.0586 0.1410 0.1410 0.1036 0.0128 0.0128 0.0153 0.0321 0.0439
0.0439 0.0448 0.0797 0.0757 0.0685 0.0685 0.0701 0.0546 0.0557 0.0574
0.0616
free energy = 0.611541068182E+03 energy without entropy= 0.612432954158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 63) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7212145E+00 (-0.1429573E-01)
number of electron 88.0000015 magnetization
augmentation part 2.2887386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3785
1.6308 1.6308 1.2564 1.2564 1.1768 1.1768 0.7722 0.3748 0.5834 0.5834
0.5562 0.5562 0.5457 0.4304 0.4304 0.3043 0.3043 0.2678 0.2678 0.2544
0.1828 0.1828 0.0208 0.1357 0.1357 0.0128 0.0128 0.0158 0.0271 0.0428
0.0428 0.0382 0.0817 0.0817 0.0762 0.0762 0.0704 0.0555 0.0582 0.0617
0.0617 0.0641
free energy = 0.612262282665E+03 energy without entropy= 0.613173728984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 64) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.6501975E+00 (-0.8038132E-03)
number of electron 88.0000018 magnetization
augmentation part 2.2671647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3777
1.6887 1.6887 1.3994 1.3994 1.0461 1.0461 0.3826 0.7598 0.5911 0.5911
0.5383 0.5383 0.5581 0.4367 0.4367 0.1195 0.2859 0.2859 0.0760 0.2704
0.2704 0.2525 0.2221 0.2221 0.1204 0.1204 0.1212 0.0147 0.0147 0.0142
0.0328 0.0371 0.0371 0.0800 0.0439 0.0691 0.0691 0.0531 0.0558 0.0623
0.0599 0.0599 0.0703
free energy = 0.612912480200E+03 energy without entropy= 0.613810034777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 65) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2669938E+00 (-0.4004391E-03)
number of electron 88.0000018 magnetization
augmentation part 2.2527717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3994
1.7563 1.7563 1.4291 1.4291 1.0727 1.1359 1.1359 0.7274 0.5938 0.5938
0.5665 0.5665 0.4555 0.4555 0.3957 0.3957 0.3130 0.2506 0.2506 0.2699
0.2699 0.1179 0.1179 0.2304 0.1465 0.1465 0.1306 0.0989 0.0094 0.0094
0.0128 0.0380 0.0380 0.0302 0.0396 0.0799 0.0684 0.0684 0.0553 0.0621
0.0621 0.0597 0.0605 0.0708
free energy = 0.613179473987E+03 energy without entropy= 0.614070260450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 66) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1191773E-01 (-0.7053515E-04)
number of electron 88.0000018 magnetization
augmentation part 2.2539404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
1.8192 1.2874 1.2874 0.9913 0.9913 0.7900 0.7900 0.6984 0.5793 0.2533
0.4860 0.4267 0.4267 0.4187 0.2699 0.2699 0.3584 0.3028 0.2301 0.2054
0.2054 0.0681 0.1616 0.1188 0.1188 0.0139 0.0139 0.0170 0.0301 0.0321
0.0321 0.0924 0.0768 0.0768 0.0516 0.0678 0.0678 0.0601 0.0601 0.0628
free energy = 0.613191391720E+03 energy without entropy= 0.614086992239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 67) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6677673E-01 (-0.3131537E-02)
number of electron 88.0000018 magnetization
augmentation part 2.3049614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3658
1.8918 1.3240 1.3240 1.0711 1.0711 0.8048 0.8048 0.7787 0.6326 0.2899
0.4285 0.4285 0.4466 0.4466 0.4354 0.2428 0.2428 0.3148 0.3148 0.0749
0.2040 0.2040 0.1598 0.1203 0.1203 0.0994 0.0138 0.0138 0.0170 0.0841
0.0323 0.0323 0.0301 0.0721 0.0670 0.0670 0.0527 0.0527 0.0626 0.0626
0.0601
free energy = 0.613258168450E+03 energy without entropy= 0.614124568399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 68) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1956793E+00 (-0.2242157E-02)
number of electron 88.0000018 magnetization
augmentation part 2.3099553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
1.6610 1.6610 1.1555 1.1555 1.1633 1.1633 1.0490 1.0490 0.7170 0.5713
0.2213 0.4276 0.4058 0.4058 0.3502 0.3502 0.3041 0.2405 0.2405 0.0874
0.2245 0.2032 0.2032 0.1339 0.1339 0.1105 0.0134 0.0134 0.0176 0.0893
0.0292 0.0349 0.0349 0.0655 0.0655 0.0546 0.0546 0.0711 0.0652 0.0652
0.0646 0.0613
free energy = 0.613062489180E+03 energy without entropy= 0.613944396836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 69) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6020334E+00 (-0.2761708E-01)
number of electron 88.0000012 magnetization
augmentation part 2.4355052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
1.5820 1.5820 1.0391 1.0391 1.1676 1.1676 1.0873 1.0873 0.7435 0.5594
0.2409 0.2409 0.4410 0.4410 0.3989 0.3989 0.4488 0.4163 0.2876 0.1959
0.1959 0.1781 0.1483 0.1483 0.1339 0.1339 0.0132 0.0132 0.0919 0.0176
0.0818 0.0294 0.0372 0.0372 0.0562 0.0562 0.0701 0.0701 0.0675 0.0542
0.0542 0.0572 0.0622
free energy = 0.613664522623E+03 energy without entropy= 0.614602783160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 70) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1978639E+00 (-0.3245225E-02)
number of electron 88.0000014 magnetization
augmentation part 2.4179620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.9764 1.9764 1.3806 1.3806 1.1509 1.1509 0.8524 0.8524 0.7907 0.5285
0.5285 0.5374 0.3095 0.3095 0.4499 0.4499 0.3691 0.3691 0.3124 0.2827
0.2827 0.1850 0.1737 0.1737 0.1193 0.0833 0.0833 0.0905 0.0905 0.0088
0.0169 0.0169 0.0200 0.0604 0.0604 0.0290 0.0375 0.0696 0.0696 0.0538
0.0538 0.0563 0.0618 0.0665
free energy = 0.613862386559E+03 energy without entropy= 0.614828407862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 71) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2145579E+00 (-0.1666425E-01)
number of electron 88.0000011 magnetization
augmentation part 2.5744890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
1.5696 1.5696 1.1605 1.1605 0.8551 0.8551 0.8597 0.8597 0.5579 0.5579
0.4649 0.4649 0.2842 0.2842 0.3775 0.2618 0.2618 0.3208 0.2741 0.2741
0.1399 0.1399 0.1195 0.1195 0.1118 0.0068 0.0262 0.0262 0.0186 0.0186
0.0308 0.0384 0.0384 0.0822 0.0755 0.0688 0.0614 0.0614 0.0530 0.0519
free energy = 0.614076944481E+03 energy without entropy= 0.615098201093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 72) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2112699E-01 (-0.1081907E-01)
number of electron 88.0000006 magnetization
augmentation part 2.7458544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3698
1.6031 1.6031 1.3452 1.3452 0.8327 0.8327 0.8485 0.8485 0.5699 0.5699
0.4612 0.4612 0.2869 0.2869 0.2696 0.2696 0.3694 0.3569 0.3035 0.3035
0.1312 0.1312 0.1386 0.1386 0.1159 0.0155 0.0155 0.0498 0.0498 0.0183
0.0263 0.0304 0.0304 0.0793 0.0426 0.0488 0.0745 0.0681 0.0681 0.0611
0.0611
free energy = 0.614098071467E+03 energy without entropy= 0.615142543395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 73) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1703762E+00 (-0.1464264E-01)
number of electron 88.0000011 magnetization
augmentation part 2.5515017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.6489 1.6489 1.2997 1.2997 0.8338 0.8338 0.8974 0.8974 0.5651 0.5651
0.5256 0.3905 0.3905 0.4250 0.4250 0.2784 0.2784 0.3460 0.3113 0.3113
0.1288 0.1288 0.1389 0.1323 0.1323 0.0903 0.0903 0.0154 0.0154 0.0181
0.0284 0.0284 0.0298 0.0417 0.0417 0.0725 0.0725 0.0548 0.0650 0.0650
0.0589 0.0589
free energy = 0.613927695236E+03 energy without entropy= 0.614938928615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 74) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4479439E-01 (-0.7609143E-03)
number of electron 88.0000010 magnetization
augmentation part 2.5668428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
1.7379 1.7379 1.2817 1.2817 0.9009 0.9009 0.8881 0.7125 0.6251 0.6251
0.5739 0.5739 0.4072 0.4072 0.4379 0.4379 0.4240 0.2949 0.2949 0.2841
0.1297 0.1297 0.1516 0.1516 0.1145 0.1145 0.1212 0.0073 0.0232 0.0232
0.0192 0.0239 0.0305 0.0375 0.0375 0.0753 0.0753 0.0670 0.0645 0.0645
0.0593 0.0516 0.0543
free energy = 0.613972489629E+03 energy without entropy= 0.614981688616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 75) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2227140E-01 (-0.1087724E-02)
number of electron 88.0000010 magnetization
augmentation part 2.5728966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
1.9095 1.9095 1.4959 1.4959 1.0569 0.8547 0.8547 0.7932 0.5653 0.5653
0.5592 0.5592 0.4325 0.4325 0.4645 0.4261 0.4261 0.3396 0.3396 0.2942
0.2525 0.1463 0.1463 0.1494 0.1306 0.1306 0.0069 0.0964 0.0196 0.0237
0.0296 0.0296 0.0289 0.0289 0.0842 0.0654 0.0654 0.0747 0.0465 0.0534
0.0534 0.0600 0.0703 0.0668
free energy = 0.613994761033E+03 energy without entropy= 0.615018930619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 76) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1532379E-01 (-0.1372226E-02)
number of electron 88.0000008 magnetization
augmentation part 2.6225941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
2.0593 0.8091 0.8091 0.9480 0.9480 0.8288 0.7278 0.7278 0.5271 0.5271
0.4083 0.4083 0.4698 0.4698 0.3528 0.3528 0.3737 0.2177 0.1883 0.1883
0.1298 0.1298 0.1348 0.1348 0.0941 0.0166 0.0166 0.0214 0.0241 0.0241
0.0376 0.0376 0.0841 0.0442 0.0689 0.0569 0.0635 0.0635 0.0611 0.0656
free energy = 0.614010084821E+03 energy without entropy= 0.615045421109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 77) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1257204E+00 (-0.1322902E+00)
number of electron 87.9999994 magnetization
augmentation part 3.1084636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
2.1477 0.8143 0.8143 0.8486 0.8486 0.9475 0.9475 0.8835 0.4863 0.4863
0.5034 0.5034 0.5130 0.3718 0.3718 0.3730 0.3730 0.2646 0.2177 0.1909
0.1295 0.1295 0.1358 0.1358 0.1058 0.0908 0.0111 0.0200 0.0215 0.0215
0.0288 0.0358 0.0358 0.0794 0.0436 0.0521 0.0587 0.0587 0.0689 0.0619
0.0619
free energy = 0.613884364394E+03 energy without entropy= 0.614749280712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 78) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.7851277E-01 (-0.5812495E-01)
number of electron 88.0000001 magnetization
augmentation part 2.8465244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3670
2.1406 0.9312 0.9312 1.0668 1.0418 0.9428 0.8166 0.8166 0.6806 0.6806
0.5333 0.5333 0.5063 0.4724 0.3773 0.3773 0.3567 0.2499 0.2499 0.2184
0.1775 0.1274 0.1274 0.1365 0.1365 0.0086 0.0287 0.0287 0.0200 0.0246
0.0246 0.0475 0.0475 0.0827 0.0430 0.0702 0.0685 0.0534 0.0572 0.0572
0.0637 0.0615
free energy = 0.613962877163E+03 energy without entropy= 0.614986898673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 79) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1782641E-02 (-0.2337553E-02)
number of electron 88.0000000 magnetization
augmentation part 2.9210293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
2.1268 1.5008 1.5008 0.9755 0.9755 0.9258 0.9258 0.5699 0.5699 0.7610
0.6646 0.5208 0.5208 0.4414 0.4414 0.4372 0.3009 0.3009 0.2894 0.2255
0.1722 0.1722 0.2006 0.1611 0.0080 0.0828 0.0828 0.0887 0.0205 0.0205
0.0225 0.0307 0.0307 0.0411 0.0411 0.0744 0.0744 0.0502 0.0574 0.0574
0.0567 0.0635 0.0622
free energy = 0.613961094522E+03 energy without entropy= 0.614944372603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 80) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2626061E-02 (-0.6499275E-03)
number of electron 88.0000002 magnetization
augmentation part 2.8507294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
2.0140 1.5260 1.5260 0.9222 0.9222 1.0122 1.0122 0.6546 0.6546 0.7414
0.5744 0.5744 0.5640 0.4895 0.4019 0.4019 0.4098 0.4098 0.2752 0.2000
0.2000 0.0893 0.0893 0.1603 0.1603 0.1614 0.1071 0.0197 0.0197 0.0204
0.0253 0.0326 0.0326 0.0523 0.0523 0.0794 0.0463 0.0701 0.0668 0.0668
0.0557 0.0557 0.0609 0.0630
free energy = 0.613963720583E+03 energy without entropy= 0.614979769516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 81) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3494898E-02 (-0.9268931E-03)
number of electron 87.9999999 magnetization
augmentation part 2.9245297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
1.5978 1.2295 1.2295 0.8981 0.8981 0.7671 0.6599 0.6599 0.4892 0.4892
0.5218 0.4395 0.3783 0.3783 0.2922 0.2922 0.3360 0.2797 0.2797 0.0562
0.0562 0.1955 0.1781 0.1543 0.1338 0.0173 0.0173 0.0954 0.0195 0.0221
0.0241 0.0355 0.0503 0.0741 0.0685 0.0685 0.0555 0.0566 0.0637 0.0637
free energy = 0.613960225685E+03 energy without entropy= 0.614949971060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 82) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6162384E-02 (-0.9197181E-03)
number of electron 88.0000000 magnetization
augmentation part 2.8452488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
1.5782 1.2225 1.2225 0.8943 0.8943 0.7725 0.7725 0.5243 0.5243 0.6076
0.6076 0.4853 0.4276 0.3588 0.3588 0.2930 0.2930 0.2967 0.2967 0.2013
0.2013 0.0557 0.0557 0.1569 0.1101 0.1101 0.0172 0.0172 0.0899 0.0195
0.0217 0.0241 0.0336 0.0761 0.0633 0.0633 0.0668 0.0507 0.0603 0.0580
0.0550
free energy = 0.613966388069E+03 energy without entropy= 0.614985153706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 83) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7537596E-02 (-0.5483516E-02)
number of electron 88.0000004 magnetization
augmentation part 2.7560740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3563
1.5466 1.5466 1.3361 0.8210 0.8210 0.8009 0.8009 0.8046 0.5407 0.5407
0.6219 0.5324 0.3110 0.3110 0.4068 0.4068 0.3867 0.2996 0.2996 0.2434
0.2434 0.0625 0.0263 0.1562 0.1562 0.1563 0.0188 0.0188 0.0917 0.0196
0.0219 0.0249 0.0324 0.0508 0.0730 0.0608 0.0608 0.0568 0.0586 0.0651
0.0664 0.0664
free energy = 0.613958850473E+03 energy without entropy= 0.614994810567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 84) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2126727E-01 (-0.4895424E-03)
number of electron 88.0000004 magnetization
augmentation part 2.7620646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3663
1.5492 1.5492 1.3719 0.8149 0.8149 0.9010 0.9010 0.6424 0.6424 0.7465
0.6419 0.5909 0.4733 0.3400 0.3400 0.4002 0.3579 0.3579 0.2763 0.2763
0.0731 0.1991 0.1991 0.1989 0.1458 0.1382 0.0162 0.0954 0.0196 0.0196
0.0201 0.0228 0.0256 0.0324 0.0778 0.0622 0.0622 0.0680 0.0672 0.0507
0.0538 0.0568 0.0597
free energy = 0.613980117740E+03 energy without entropy= 0.615014287010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 85) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2532223E-01 (-0.2417578E-02)
number of electron 88.0000006 magnetization
augmentation part 2.6977061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3799
1.6548 1.6548 1.3828 1.0856 1.0856 0.8147 0.8147 0.8029 0.6714 0.6714
0.6896 0.5709 0.4671 0.4350 0.3406 0.3406 0.3730 0.3730 0.2775 0.2775
0.2605 0.1997 0.1496 0.1496 0.0559 0.0559 0.1582 0.1412 0.0156 0.0156
0.0904 0.0148 0.0236 0.0218 0.0310 0.0795 0.0614 0.0614 0.0483 0.0681
0.0646 0.0531 0.0544 0.0602
free energy = 0.613954795508E+03 energy without entropy= 0.614994859369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 86) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3092296E-01 (-0.8190560E-03)
number of electron 88.0000004 magnetization
augmentation part 2.7492011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
1.8626 1.4676 1.1789 0.8214 0.8214 0.9322 0.9322 0.5715 0.5715 0.6628
0.5651 0.4535 0.3360 0.3360 0.3535 0.3535 0.3531 0.2315 0.2315 0.1423
0.1070 0.1070 0.0439 0.0439 0.0155 0.0155 0.0941 0.0941 0.0210 0.0282
0.0722 0.0722 0.0358 0.0512 0.0512 0.0469 0.0637 0.0637 0.0547 0.0563
free energy = 0.613985718471E+03 energy without entropy= 0.615023229816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 87) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2348912E-01 (-0.1187631E-02)
number of electron 88.0000005 magnetization
augmentation part 2.7095600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3634
1.7512 1.7512 1.2256 0.9545 0.9545 0.7877 0.7877 0.6817 0.6817 0.6618
0.5703 0.4820 0.3368 0.3368 0.3805 0.3805 0.3340 0.2500 0.2446 0.1419
0.0976 0.0976 0.0398 0.0398 0.0167 0.0167 0.1046 0.0972 0.0197 0.0277
0.0781 0.0781 0.0348 0.0435 0.0559 0.0559 0.0681 0.0642 0.0607 0.0541
0.0560
free energy = 0.613962229349E+03 energy without entropy= 0.615005802201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 88) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2032325E-01 (-0.6499923E-03)
number of electron 88.0000004 magnetization
augmentation part 2.7417754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3730
1.7992 1.7258 1.2885 1.0390 1.0390 0.8351 0.8351 0.7014 0.7014 0.7257
0.5678 0.5031 0.3353 0.3353 0.4271 0.3260 0.3260 0.3279 0.2450 0.2450
0.0659 0.0659 0.1389 0.0957 0.0957 0.0137 0.0137 0.0187 0.0963 0.0878
0.0263 0.0332 0.0365 0.0706 0.0706 0.0559 0.0559 0.0643 0.0643 0.0540
0.0565 0.0565
free energy = 0.613982552595E+03 energy without entropy= 0.615021643569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 89) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6353073E-02 (-0.1983541E-02)
number of electron 88.0000003 magnetization
augmentation part 2.7958671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
1.8345 1.8345 1.4712 1.0545 1.0545 1.0244 1.0244 0.8289 0.8289 0.6797
0.5563 0.3715 0.3715 0.4367 0.4367 0.4590 0.3236 0.2859 0.2859 0.2595
0.0583 0.0583 0.1711 0.1296 0.1080 0.1080 0.0161 0.0161 0.0890 0.0890
0.0196 0.0280 0.0280 0.0364 0.0707 0.0707 0.0543 0.0543 0.0638 0.0638
0.0559 0.0559 0.0554
free energy = 0.613988905668E+03 energy without entropy= 0.615019153549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 90) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1142574E-01 (-0.7553615E-03)
number of electron 88.0000001 magnetization
augmentation part 2.8443011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
2.0956 2.0956 1.4826 1.0504 1.0504 1.0366 1.0366 0.8247 0.8247 0.6879
0.5759 0.4796 0.4796 0.4532 0.4532 0.4611 0.3816 0.2987 0.2987 0.2428
0.0684 0.0684 0.1742 0.1742 0.1301 0.1018 0.1018 0.0162 0.0162 0.0181
0.0271 0.0287 0.0377 0.0838 0.0741 0.0741 0.0720 0.0547 0.0547 0.0555
0.0555 0.0649 0.0631 0.0583
free energy = 0.613977479923E+03 energy without entropy= 0.614997394710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 91) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1279703E-01 (-0.1408429E-03)
number of electron 88.0000002 magnetization
augmentation part 2.8182446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3500
1.8930 1.8930 1.2203 0.9328 0.9328 0.5856 0.5856 0.7141 0.5689 0.5689
0.5173 0.4534 0.3822 0.3822 0.3082 0.2448 0.2128 0.2128 0.0518 0.1660
0.1660 0.0331 0.0774 0.0774 0.0926 0.0148 0.0328 0.0328 0.0241 0.0269
0.0334 0.0750 0.0708 0.0667 0.0667 0.0627 0.0538 0.0567 0.0567 0.0547
free energy = 0.613964682890E+03 energy without entropy= 0.614991137734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 92) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.5306133E-03 (-0.9910880E-04)
number of electron 88.0000002 magnetization
augmentation part 2.8151439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3580
1.9520 1.9520 1.1591 0.9976 0.9976 0.6388 0.6388 0.7218 0.5763 0.5763
0.4991 0.4991 0.4618 0.3649 0.3649 0.3112 0.2400 0.2400 0.0502 0.0502
0.1723 0.1723 0.0820 0.0820 0.0298 0.0298 0.0953 0.0161 0.0258 0.0278
0.0312 0.0735 0.0682 0.0682 0.0711 0.0484 0.0662 0.0586 0.0562 0.0562
0.0554
free energy = 0.613965213503E+03 energy without entropy= 0.614992692353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 93) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1139571E-02 (-0.1059272E-02)
number of electron 88.0000001 magnetization
augmentation part 2.8714130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
2.0341 2.0341 1.0712 1.0292 1.0292 0.6759 0.6759 0.7742 0.7742 0.5903
0.5146 0.5146 0.4636 0.3626 0.3626 0.3103 0.3103 0.2779 0.0725 0.0725
0.1624 0.1624 0.1672 0.0955 0.0955 0.0137 0.0252 0.0252 0.0269 0.0269
0.0291 0.0844 0.0483 0.0483 0.0736 0.0683 0.0683 0.0677 0.0559 0.0576
0.0576 0.0581
free energy = 0.613966353074E+03 energy without entropy= 0.614972123263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 94) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.8309498E-02 (-0.1281337E-03)
number of electron 88.0000001 magnetization
augmentation part 2.8520301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
1.8469 1.8469 1.6072 1.2943 0.8881 0.8881 0.6654 0.6654 0.8277 0.5824
0.5824 0.5878 0.4800 0.3960 0.3960 0.3834 0.2913 0.2913 0.2774 0.1885
0.1787 0.0647 0.0647 0.1169 0.1038 0.1038 0.0288 0.0288 0.0150 0.0257
0.0257 0.0288 0.0806 0.0731 0.0684 0.0684 0.0418 0.0500 0.0622 0.0580
0.0580 0.0556 0.0556
free energy = 0.613958043576E+03 energy without entropy= 0.614971633318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 95) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.3754507E-03 (-0.6635128E-04)
number of electron 88.0000001 magnetization
augmentation part 2.8374071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
1.9810 1.9810 1.6559 1.3124 0.8869 0.8869 0.8602 0.8602 0.8289 0.5826
0.4948 0.4948 0.4585 0.3169 0.3169 0.3750 0.3750 0.3037 0.3037 0.3078
0.1925 0.1828 0.0381 0.0381 0.1253 0.1134 0.0517 0.0517 0.0757 0.0757
0.0151 0.0259 0.0259 0.0290 0.0776 0.0689 0.0689 0.0541 0.0541 0.0639
0.0519 0.0592 0.0555 0.0546
free energy = 0.613958419027E+03 energy without entropy= 0.614977051611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 96) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1924828E-02 (-0.1117752E-04)
number of electron 88.0000001 magnetization
augmentation part 2.8430338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
1.9144 1.5031 1.2278 1.2278 0.6704 0.6704 0.6796 0.6796 0.7145 0.7145
0.6149 0.3178 0.3178 0.3753 0.3753 0.3688 0.2758 0.2758 0.1708 0.1708
0.0857 0.0857 0.1318 0.0019 0.0823 0.0232 0.0293 0.0293 0.0411 0.0411
0.0390 0.0727 0.0672 0.0662 0.0662 0.0504 0.0504 0.0555 0.0555 0.0601
free energy = 0.613960343855E+03 energy without entropy= 0.614977032506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 97) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1065986E-02 (-0.4253463E-04)
number of electron 88.0000001 magnetization
augmentation part 2.8357383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
1.8297 1.8297 1.2077 1.2077 0.6692 0.6692 0.7313 0.7313 0.7191 0.7191
0.5960 0.3771 0.3771 0.3778 0.3022 0.3022 0.3059 0.2230 0.2230 0.1098
0.1098 0.1892 0.1548 0.0020 0.0904 0.0225 0.0295 0.0295 0.0415 0.0415
0.0390 0.0726 0.0696 0.0696 0.0503 0.0503 0.0548 0.0548 0.0636 0.0636
0.0601
free energy = 0.613959277869E+03 energy without entropy= 0.614976842585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 98) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.9691487E-03 (-0.3685330E-04)
number of electron 88.0000002 magnetization
augmentation part 2.8238910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.7554 1.7554 1.1875 1.1875 0.8882 0.8882 0.7938 0.7938 0.7532 0.5120
0.5120 0.4504 0.4504 0.5515 0.4932 0.3989 0.3383 0.3018 0.3018 0.1841
0.1841 0.1487 0.0707 0.0707 0.0021 0.0848 0.0231 0.0293 0.0293 0.0447
0.0447 0.0390 0.0714 0.0714 0.0464 0.0497 0.0497 0.0560 0.0560 0.0650
0.0598 0.0628
free energy = 0.613958308720E+03 energy without entropy= 0.614981149023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 99) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.2571646E-02 (-0.2142987E-04)
number of electron 88.0000002 magnetization
augmentation part 2.8339083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3966
1.9688 1.7916 1.2022 1.2022 1.0528 0.7980 0.7980 0.8497 0.8497 0.6521
0.6521 0.5785 0.5785 0.4826 0.3339 0.3339 0.3950 0.3513 0.3513 0.2952
0.1835 0.1721 0.1460 0.0718 0.0718 0.0024 0.0235 0.0296 0.0296 0.0388
0.0388 0.0825 0.0391 0.0719 0.0719 0.0672 0.0497 0.0518 0.0563 0.0563
0.0595 0.0595 0.0622
free energy = 0.613960880366E+03 energy without entropy= 0.614981085213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 100) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1601393E-03 (-0.3875734E-04)
number of electron 88.0000001 magnetization
augmentation part 2.8457777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4135
2.2532 1.5008 1.5008 1.2109 1.2109 0.9013 0.7916 0.7916 0.6901 0.6901
0.7257 0.7257 0.5806 0.5806 0.4664 0.4664 0.3831 0.3831 0.3467 0.2324
0.2324 0.1966 0.1737 0.1455 0.0026 0.0667 0.0667 0.0203 0.0268 0.0268
0.0779 0.0767 0.0403 0.0403 0.0401 0.0496 0.0496 0.0613 0.0613 0.0555
0.0677 0.0594 0.0614 0.0649
free energy = 0.613960720226E+03 energy without entropy= 0.614976387077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 101) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1836575E-02 (-0.6739390E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8491445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3876
2.3576 1.3791 1.1133 1.1133 1.1602 1.1602 0.8898 0.7824 0.5876 0.5876
0.6358 0.4824 0.4824 0.3207 0.2557 0.2557 0.2435 0.2435 0.1898 0.1475
0.0041 0.0856 0.0856 0.0993 0.0397 0.0397 0.0243 0.0319 0.0319 0.0794
0.0794 0.0427 0.0499 0.0521 0.0521 0.0689 0.0668 0.0581 0.0603 0.0624
free energy = 0.613958883651E+03 energy without entropy= 0.614973726472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 102) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.6149004E-03 (-0.5409882E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8523334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
2.3256 1.5409 1.5409 1.0837 1.0837 1.0478 1.0478 0.8174 0.7246 0.6547
0.5853 0.5853 0.4500 0.4500 0.2895 0.2895 0.3088 0.3088 0.1705 0.1705
0.1474 0.1262 0.1262 0.0039 0.0243 0.0391 0.0391 0.0293 0.0293 0.0799
0.0389 0.0697 0.0675 0.0675 0.0513 0.0513 0.0496 0.0662 0.0601 0.0575
0.0575
free energy = 0.613958268751E+03 energy without entropy= 0.614971414074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 103) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4986337E-03 (-0.8666414E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8567708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
2.6627 1.4990 1.4990 1.4847 1.2707 0.8856 0.8856 0.8534 0.8534 0.6649
0.6539 0.5683 0.5683 0.4273 0.4273 0.2966 0.2966 0.3263 0.2917 0.1749
0.1749 0.1460 0.1265 0.1265 0.0037 0.0265 0.0265 0.0302 0.0402 0.0402
0.0387 0.0788 0.0450 0.0698 0.0674 0.0674 0.0511 0.0513 0.0622 0.0622
0.0595 0.0581
free energy = 0.613957770117E+03 energy without entropy= 0.614969578339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 104) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4990076E-03 (-0.4001913E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8592345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.7123 1.6382 1.6382 1.3504 1.1254 1.1254 0.9535 0.9535 0.8964 0.6729
0.6458 0.6458 0.5548 0.5548 0.4045 0.4045 0.2982 0.2982 0.3158 0.3007
0.1698 0.1667 0.1488 0.0037 0.1051 0.1051 0.0269 0.0269 0.0281 0.0338
0.0391 0.0391 0.0782 0.0463 0.0683 0.0683 0.0506 0.0517 0.0659 0.0617
0.0617 0.0583 0.0583
free energy = 0.613957271109E+03 energy without entropy= 0.614968091517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 105) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3051037E-03 (-0.2376999E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8616631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4665
3.1382 1.7963 1.7963 1.3252 1.0724 1.0724 1.0242 1.0242 0.8179 0.8179
0.8283 0.6767 0.6466 0.5348 0.4432 0.3114 0.3114 0.3366 0.3366 0.3131
0.3131 0.1621 0.1621 0.1604 0.1478 0.0031 0.0361 0.0361 0.0291 0.0291
0.0302 0.0839 0.0379 0.0759 0.0691 0.0691 0.0675 0.0476 0.0631 0.0600
0.0600 0.0566 0.0505 0.0512
free energy = 0.613956966006E+03 energy without entropy= 0.614966844696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 106) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1531391E-03 (-0.1558306E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8637967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4128
2.1574 2.1574 1.4652 1.1652 1.1652 1.0880 0.7330 0.7330 0.6377 0.6377
0.4750 0.4750 0.4808 0.4289 0.3793 0.3036 0.2794 0.2465 0.1870 0.1768
0.1506 0.0039 0.0896 0.0317 0.0317 0.0300 0.0300 0.0428 0.0428 0.0738
0.0716 0.0716 0.0653 0.0653 0.0501 0.0501 0.0532 0.0638 0.0638 0.0599
free energy = 0.613956812867E+03 energy without entropy= 0.614965970501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 107) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.7763616E-04 (-0.1899556E-05)
number of electron 88.0000001 magnetization
augmentation part 2.8656732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4203
2.1516 2.1516 1.6196 1.2015 1.2015 1.0927 0.7855 0.7855 0.6184 0.6184
0.4681 0.4681 0.4746 0.4591 0.4591 0.3917 0.3009 0.2539 0.2414 0.2105
0.1642 0.1495 0.0031 0.0908 0.0184 0.0284 0.0284 0.0404 0.0404 0.0368
0.0749 0.0655 0.0655 0.0679 0.0679 0.0511 0.0511 0.0532 0.0626 0.0587
0.0598
free energy = 0.613956735231E+03 energy without entropy= 0.614965278423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 108) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3523106E-04 (-0.2488085E-06)
number of electron 88.0000001 magnetization
augmentation part 2.8651801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
2.3125 2.1920 1.7589 1.1425 1.1425 1.1228 1.1228 0.7759 0.7759 0.5822
0.5822 0.5906 0.4578 0.4578 0.4985 0.4307 0.3598 0.3598 0.2743 0.2353
0.2138 0.1657 0.1492 0.0036 0.0901 0.0263 0.0263 0.0288 0.0288 0.0673
0.0673 0.0732 0.0495 0.0495 0.0472 0.0472 0.0665 0.0665 0.0534 0.0597
0.0631 0.0613
free energy = 0.613956699999E+03 energy without entropy= 0.614965463393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 109) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.3568712E-06 (-0.9313365E-07)
number of electron 88.0000001 magnetization
augmentation part 2.8651801 magnetization
free energy = 0.613956700356E+03 energy without entropy= 0.614965262970E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0950 2 -97.2323 3 -62.9029 4 -62.0279 5 -62.7600
6 -61.9458 7 -71.4285 8 -62.6305 9 -62.7958 10 -71.4060
11 -79.7323 12 -80.1307 13 -79.9828 14 -80.0124 15 -41.3436
16 -41.7621 17 -41.4667 18 -41.7734 19 -43.0398 20 -47.6094
21 -41.7026 22 -41.0860 23 -43.0437 24 -41.6952 25 -41.6678
26 -43.3976 27 -42.7041 28 -41.5817 29 -41.5222 30 -41.6119
31 -41.4950 32 -41.5411 33 -41.3308 34 -41.6408 35 -41.9260
36 -42.5359 37 -42.2712 38 -43.3063
E-fermi : -5.7621 XC(G=0): -2.0138 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1078 2.00000
2 -20.7228 2.00000
3 -20.6467 2.00000
4 -20.6446 2.00000
5 -19.4519 2.00000
6 -19.4490 2.00000
7 -16.2941 2.00000
8 -16.2671 2.00000
9 -14.6165 2.00000
10 -14.4573 2.00000
11 -14.4570 2.00000
12 -14.2129 2.00000
13 -13.6659 2.00000
14 -12.7128 2.00000
15 -12.6958 2.00000
16 -11.4016 2.00000
17 -11.3033 2.00000
18 -10.6820 2.00000
19 -9.5973 2.00000
20 -8.0410 2.00000
21 -7.7581 2.00000
22 -7.5278 2.00000
23 -6.7801 2.00000
24 -6.5341 2.00000
25 -6.4635 2.00001
26 -6.2420 2.00358
27 -6.1533 2.01837
28 -6.1303 2.02580
29 -5.9891 2.06812
30 -5.9475 2.03163
31 -5.9138 1.95748
32 -5.8893 1.87139
33 -5.8681 1.77221
34 -5.8668 1.76574
35 -5.8610 1.73430
36 -5.8348 1.57268
37 -5.8303 1.54166
38 -5.8060 1.36218
39 -5.7988 1.30524
40 -5.7774 1.12922
41 -5.7739 1.10040
42 -5.7664 1.03647
43 -5.7602 0.98417
44 -5.7520 0.91458
45 -5.7403 0.81683
46 -5.7390 0.80601
47 -5.7297 0.73034
48 -5.7278 0.71508
49 -5.7196 0.64985
50 -5.7079 0.55961
51 -5.7062 0.54739
52 -5.7013 0.51121
53 -5.6910 0.43885
54 -5.6843 0.39393
55 -5.6831 0.38601
56 -5.6768 0.34630
57 -5.6711 0.31153
58 -5.6691 0.29958
59 -5.6606 0.25199
60 -5.6227 0.08263
61 -5.6104 0.04292
62 -5.5865 -0.01477
63 -5.4615 -0.05503
64 -5.3230 -0.00809
65 -5.3174 -0.00728
66 -5.1433 -0.00011
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.893 0.000 0.000 0.000 0.000 0.001 0.000
27.893 38.934 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.000
0.000 0.000 0.000 4.398 0.000 0.001 8.209 0.001
0.000 0.000 0.000 0.000 4.397 0.000 0.001 8.207
0.000 0.001 8.207 0.001 0.000 15.325 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.329 0.001
0.000 0.000 0.000 0.001 8.207 0.001 0.001 15.325
total augmentation occupancy for first ion, spin component: 1
1.490 0.198 -0.015 -0.017 -0.004 0.003 0.005 0.001
0.198 0.027 0.003 -0.001 -0.000 0.001 0.001 0.000
-0.015 0.003 0.487 -0.028 -0.017 0.031 -0.002 -0.001
-0.017 -0.001 -0.028 0.416 -0.021 -0.002 0.028 -0.001
-0.004 -0.000 -0.017 -0.021 0.493 -0.001 -0.001 0.033
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 231.00113 -162.46733 575.07553 -87.85457 -186.88335 -576.52125
Hartree 978.70328 902.58487 913.73416 -85.52662 -92.50624 -52.13186
E(xc) -307.14882 -307.39089 -307.47926 -0.44604 -0.17200 -0.10793
Local -1763.58350 -1624.71124 -1633.86898 214.01563 194.00633 128.20118
n-local -75.56360 -75.39706 -77.16826 1.33059 -0.74001 4.16371
augment 5.02724 2.88385 7.51179 0.64952 -0.03513 -1.94863
Kinetic 1220.61744 1248.04823 1224.56460 10.24112 9.52662 14.76616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 294.9594634 -10.5432678 708.2758811 52.4096376 -76.8037810 -483.5786218
in kB 95.4701749 -3.4125626 229.2492040 16.9635421 -24.8592478 -156.5209505
external PRESSURE = 107.1022721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.237E+01 -.111E+01 0.166E+02 -.244E+01 0.969E+00 -.169E+02 0.105E+00 0.200E+00 0.327E+00 0.589E-03 -.445E-03 0.135E-03
-.807E+00 0.102E+02 0.881E+01 -.337E+00 -.105E+02 -.983E+01 0.171E+01 0.597E+00 0.158E+01 -.828E-03 -.794E-04 -.184E-03
-.294E+01 0.214E+02 0.628E+01 0.314E+01 -.222E+02 -.611E+01 -.267E+00 0.703E+00 -.217E+00 0.113E-02 0.127E-03 0.241E-03
0.179E+02 -.165E+02 0.655E+01 -.280E+02 0.298E+02 -.116E+02 0.101E+02 -.134E+02 0.508E+01 -.832E-03 -.670E-03 -.154E-03
-.112E+01 -.169E+02 -.680E+01 0.164E+01 0.187E+02 0.822E+01 -.874E+00 -.323E+01 -.235E+01 -.415E-03 0.694E-03 0.292E-03
0.251E+02 -.455E+02 0.290E+02 -.248E+02 0.631E+02 -.342E+02 0.641E+00 -.164E+02 0.610E+01 -.850E-03 0.724E-03 -.940E-03
-.630E+02 -.125E+02 0.101E+03 0.282E+04 0.484E+03 -.431E+04 -.555E+02 -.982E+01 0.848E+02 -.729E-03 -.116E-02 0.108E-02
0.532E+01 0.841E+01 0.146E+02 -.476E+01 -.816E+01 -.197E+02 -.746E+00 -.110E+00 0.756E+01 -.662E-03 -.904E-04 -.156E-03
0.865E+00 0.156E+01 -.157E+02 0.680E+01 -.199E+01 0.115E+02 -.107E+02 0.673E+00 0.589E+01 0.296E-02 -.141E-02 -.242E-02
0.639E+02 0.892E+01 -.927E+02 -.282E+04 -.480E+03 0.431E+04 0.561E+02 0.932E+01 -.855E+02 -.785E-03 -.114E-02 0.115E-02
-.781E+02 -.451E+01 0.609E+02 0.123E+03 -.123E+02 -.102E+03 -.340E+02 0.124E+02 0.298E+02 -.208E-02 -.895E-02 0.595E-02
-.852E+01 0.733E+02 -.349E+02 0.885E+01 -.741E+02 0.349E+02 -.277E+00 0.137E+01 -.367E+00 0.100E-02 0.172E-02 -.183E-02
-.367E+01 -.182E+01 -.304E+01 0.172E+01 0.272E+01 0.473E+01 0.271E+01 -.111E+01 -.220E+01 0.234E-02 -.133E-02 0.424E-03
-.186E+02 -.116E+02 -.507E+02 0.206E+02 0.112E+02 0.530E+02 -.304E+01 0.727E+00 -.339E+01 0.542E-03 0.209E-03 0.194E-03
0.182E+02 -.432E+00 -.118E+02 -.162E+02 0.250E+00 0.107E+02 0.108E+01 -.748E-01 -.590E+00 0.239E-03 -.179E-03 -.112E-03
-.321E+01 -.113E+01 -.365E+01 0.318E+01 0.110E+01 0.362E+01 0.123E-01 0.156E-01 0.170E-01 0.447E-03 0.301E-03 -.632E-04
0.119E+01 0.136E+01 -.117E+01 -.122E+01 -.138E+01 0.117E+01 0.437E-03 0.155E-01 0.221E-01 0.898E-04 -.496E-04 -.617E-04
-.206E+01 0.178E+01 -.265E+01 0.134E+01 -.135E+01 0.231E+01 -.921E-01 0.646E-01 -.651E-01 -.865E-04 -.733E-04 0.514E-04
0.224E+02 -.108E+02 -.383E+01 -.304E+02 0.144E+02 0.588E+01 0.530E+01 -.248E+01 -.137E+01 0.374E-03 -.664E-03 0.112E-03
0.673E+02 -.323E+02 -.659E+02 -.896E+02 0.404E+02 0.872E+02 0.107E+02 -.389E+01 -.993E+01 0.121E-02 -.222E-02 -.390E-03
-.167E+01 -.687E+01 -.285E+01 0.167E+01 0.683E+01 0.283E+01 -.458E-02 0.854E-02 0.802E-02 -.157E-03 -.391E-03 -.492E-04
0.327E+01 0.766E+01 -.775E+01 -.286E+01 -.651E+01 0.646E+01 0.103E+00 0.245E+00 -.308E+00 -.173E-03 -.107E-03 0.128E-03
-.183E+02 0.312E+01 0.638E+01 0.263E+02 -.662E+01 -.833E+01 -.535E+01 0.223E+01 0.127E+01 0.305E-03 -.766E-03 0.153E-03
0.529E+01 0.732E+01 -.213E+01 -.517E+01 -.719E+01 0.215E+01 -.436E-01 -.149E-01 -.180E-01 -.406E-04 -.238E-03 -.588E-05
0.712E+00 -.450E+01 0.167E+00 -.721E+00 0.459E+01 -.271E+00 -.174E-02 0.294E-02 -.147E-01 -.687E-04 0.330E-04 0.143E-03
0.116E+02 0.389E+02 -.170E+01 -.120E+02 -.465E+02 0.352E+01 0.311E+00 0.610E+01 -.148E+01 -.304E-03 -.127E-03 -.193E-03
0.259E+01 -.392E+00 0.836E+01 -.288E+01 0.713E+00 -.792E+01 0.917E+00 -.364E-01 0.127E+00 0.493E-03 -.406E-03 0.213E-03
0.577E+00 0.571E+00 0.131E+01 -.556E+00 -.687E+00 -.122E+01 0.907E-02 0.648E-03 0.197E-02 -.435E-04 0.205E-03 -.176E-04
0.168E+01 -.927E+01 0.892E+01 -.169E+01 0.933E+01 -.892E+01 0.674E-02 -.136E-01 -.611E-02 -.114E-03 -.112E-03 -.245E-04
-.233E+01 -.167E+01 -.308E+01 0.272E+01 0.950E+00 0.294E+01 0.605E-02 -.147E+00 -.113E+00 -.185E-03 -.749E-04 0.538E-04
0.333E+01 -.538E+00 0.486E+00 -.332E+01 0.538E+00 -.436E+00 0.243E-01 -.887E-03 -.178E-03 -.229E-03 -.575E-04 0.709E-04
-.153E+01 -.125E+01 0.600E+01 0.170E+01 0.107E+01 -.572E+01 0.207E-01 -.114E-01 0.179E-01 0.204E-03 0.334E-03 0.452E-04
-.101E+01 -.991E+00 0.298E+01 0.950E+00 0.985E+00 -.286E+01 -.397E-01 0.194E-01 0.470E-01 -.181E-03 0.502E-04 -.214E-04
0.606E+01 -.422E+01 -.310E+01 -.593E+01 0.417E+01 0.298E+01 -.729E-02 -.124E-01 -.213E-01 -.293E-03 0.762E-04 -.567E-05
-.406E+01 -.535E+01 0.714E+01 0.397E+01 0.543E+01 -.716E+01 -.383E-01 0.166E-01 -.795E-01 0.274E-03 0.184E-03 -.557E-04
0.437E+00 -.307E+01 -.816E+01 -.115E+00 0.285E+01 0.797E+01 -.902E+00 0.900E+00 -.181E+01 0.725E-03 -.934E-03 0.423E-03
-.258E+01 -.973E+01 0.144E+02 0.216E+01 0.971E+01 -.144E+02 -.105E+00 -.875E+00 0.171E+01 0.500E-03 -.582E-03 0.312E-03
-.214E+02 0.305E+02 -.116E+02 0.243E+02 -.344E+02 0.131E+02 -.297E+01 0.396E+01 -.156E+01 -.569E-03 0.305E-03 -.216E-03
-----------------------------------------------------------------------------------------------
0.253E+02 0.121E+02 -.329E+02 0.108E-11 0.284E-13 0.142E-11 -.252E+02 -.121E+02 0.329E+02 0.379E-02 -.173E-01 0.429E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.031155 0.058687 0.105358
20.84964 3.51975 6.73363 0.563062 0.220597 0.566937
8.31225 1.97566 10.59342 -0.072422 -0.045876 -0.054639
21.92379 7.86511 1.22257 0.058507 -0.060509 0.018312
1.59209 14.26419 7.12753 -0.355266 -1.398743 -0.935926
4.50155 12.03788 12.29116 0.942988 1.184974 0.919146
17.93514 6.84633 8.63682 2702.987664 461.794528 -4127.856537
1.09286 11.75973 5.59891 -0.192623 0.149039 2.453696
11.95772 4.85928 2.93392 -3.032359 0.245753 1.704610
17.82006 6.82667 8.81257 -2702.904786 -461.836101 4127.892229
15.27580 5.44269 13.37261 11.166093 -4.425852 -11.061350
14.83663 3.01691 0.02768 0.042191 0.553108 -0.334765
9.07323 8.23429 12.41439 0.754564 -0.205266 -0.508724
6.26005 11.37266 14.56681 -0.955823 0.275965 -1.153282
10.44702 4.97778 3.78385 3.046727 -0.256731 -1.729679
9.89411 13.80763 1.04351 -0.018457 -0.008340 -0.007940
6.04136 3.78691 2.17202 -0.037039 -0.006741 0.022636
2.37567 3.73440 10.11976 -0.814520 0.499362 -0.405534
7.80267 4.45391 10.77794 -2.687148 1.162389 0.673726
14.70894 5.65347 13.90316 -11.621422 4.201560 11.416401
16.70435 9.47832 14.67549 -0.012838 -0.027045 -0.012404
0.56933 10.34120 7.36506 0.502477 1.395294 -1.595938
8.41394 4.17723 10.62654 2.696938 -1.274267 -0.675635
5.22581 7.64757 13.56181 0.071359 0.107255 0.009071
15.87591 11.45482 9.71298 -0.014000 0.095495 -0.118791
4.42974 10.98073 12.52477 -0.102485 -1.509583 0.329654
11.47886 7.30934 11.70760 0.618126 0.283830 0.565574
15.15309 14.46854 7.23289 0.027033 -0.114924 0.094397
17.89994 8.94400 6.57173 -0.013043 0.048350 -0.007920
0.44503 4.94390 9.18518 0.394224 -0.863109 -0.249720
0.53688 9.68796 12.02496 0.028416 -0.000984 0.050275
7.03852 13.60159 8.97205 0.195882 -0.187643 0.301541
2.30959 2.02192 3.77267 -0.103549 0.013559 0.162380
2.29411 12.64390 0.46071 0.117667 -0.059353 -0.139324
8.20090 11.06788 10.65005 -0.135933 0.097620 -0.093513
13.15288 6.81433 12.73407 -0.582417 0.681970 -1.998983
12.72486 7.22850 11.90752 -0.526690 -0.887652 1.729945
0.57827 6.99084 1.56832 -0.062254 0.099384 -0.075283
-----------------------------------------------------------------------------------
total drift: 0.116988 -0.004102 0.005181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 613.9567003563 eV
energy without entropy= 614.9652629703 energy(sigma->0) = 614.29288789
d Force = 0.1738689E+02[ 0.207E+04,-0.203E+04] d Energy =-0.1050779E+02 0.279E+02
d Force =-0.1946338E+01[ 0.213E+04,-0.214E+04] d Ewald =-0.2974923E+02 0.278E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.237E+07 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 67.1111
eigenvalue spectrum of G is330.7946110.8089 19.5898 1.0153 0.1603 2.1853 5.2236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1125569E+03 (-0.6456327E+00)
number of electron 87.9999986 magnetization
augmentation part 2.6862692 magnetization
free energy = 0.501399849388E+03 energy without entropy= 0.502412720647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3432830E+01 (-0.1088410E+01)
number of electron 87.9999966 magnetization
augmentation part 2.9167642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.1208
free energy = 0.497967019846E+03 energy without entropy= 0.498436835848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2151436E+01 (-0.1155742E+01)
number of electron 87.9999987 magnetization
augmentation part 2.3596036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1527
0.2583 0.0471
free energy = 0.495815583988E+03 energy without entropy= 0.496437699812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1816893E+01 (-0.8242884E+00)
number of electron 87.9999979 magnetization
augmentation part 3.8069903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1581
0.2794 0.1550 0.0398
free energy = 0.497632477357E+03 energy without entropy= 0.498184131337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3305258E+01 (-0.5183981E+00)
number of electron 87.9999976 magnetization
augmentation part 2.5961291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2110
0.3614 0.3614 0.0804 0.0410
free energy = 0.500937734969E+03 energy without entropy= 0.501755763124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2025041E+01 (-0.1001585E+01)
number of electron 87.9999960 magnetization
augmentation part 2.7406727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3517
0.7954 0.7954 0.0762 0.0414 0.0503
free energy = 0.498912694461E+03 energy without entropy= 0.499156023914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4732595E+01 (-0.9538151E+00)
number of electron 87.9999990 magnetization
augmentation part 1.2645623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
1.4770 0.5634 0.0924 0.0924 0.0427 0.0401
free energy = 0.494180099201E+03 energy without entropy= 0.494407413562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2777303E+01 (-0.1699760E+01)
number of electron 87.9999976 magnetization
augmentation part 2.7658243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3896
1.9100 0.3452 0.2326 0.0779 0.0779 0.0439 0.0399
free energy = 0.496957402069E+03 energy without entropy= 0.497185357303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2961113E+01 (-0.8428896E+00)
number of electron 87.9999981 magnetization
augmentation part 2.6468461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4211
2.2883 0.3368 0.3368 0.1662 0.0791 0.0791 0.0431 0.0397
free energy = 0.499918515542E+03 energy without entropy= 0.500348230421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3181255E+01 (-0.1702700E+01)
number of electron 88.0000008 magnetization
augmentation part 2.6835978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
2.7731 0.4790 0.4790 0.1902 0.0810 0.0771 0.0771 0.0398 0.0432
free energy = 0.496737260622E+03 energy without entropy= 0.496749270917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3346608E+00 (-0.1042811E+01)
number of electron 87.9999982 magnetization
augmentation part 3.2842383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
2.8056 0.6731 0.3139 0.3139 0.0930 0.0849 0.0762 0.0762 0.0433 0.0399
free energy = 0.496402599783E+03 energy without entropy= 0.496398017228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.6453477E+00 (-0.8135321E+00)
number of electron 87.9999974 magnetization
augmentation part 2.3700150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.7645 0.8174 0.3402 0.3402 0.1399 0.0752 0.0752 0.0797 0.0399 0.0433
0.0572
free energy = 0.497047947458E+03 energy without entropy= 0.497361231346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2672646E+01 (-0.1228881E+01)
number of electron 87.9999995 magnetization
augmentation part 2.7667750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4194
2.6990 0.9525 0.3706 0.3706 0.1385 0.1385 0.0754 0.0754 0.0399 0.0433
0.0706 0.0589
free energy = 0.499720592962E+03 energy without entropy= 0.500137917696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.6773788E+00 (-0.4663230E+00)
number of electron 87.9999979 magnetization
augmentation part 2.5668102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4103
2.8023 0.8346 0.4529 0.4529 0.1710 0.1710 0.0861 0.0765 0.0765 0.0399
0.0433 0.0635 0.0635
free energy = 0.500397971750E+03 energy without entropy= 0.501019967868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.4039540E+00 (-0.3184808E+00)
number of electron 87.9999997 magnetization
augmentation part 2.8339375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
2.8286 0.7457 0.5077 0.5077 0.1788 0.1788 0.0958 0.0399 0.0433 0.0720
0.0720 0.0766 0.0766 0.0592
free energy = 0.500801925771E+03 energy without entropy= 0.501128449563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4312722E+00 (-0.2177304E+00)
number of electron 87.9999987 magnetization
augmentation part 2.7571344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3792
2.8288 0.6524 0.5571 0.5571 0.2180 0.2180 0.1418 0.0888 0.0752 0.0752
0.0399 0.0433 0.0675 0.0675 0.0578
free energy = 0.501233197942E+03 energy without entropy= 0.501798232383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1219926E+00 (-0.1162273E+00)
number of electron 87.9999985 magnetization
augmentation part 2.8679277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3875
2.8039 0.7607 0.7607 0.3860 0.3860 0.3444 0.1516 0.1102 0.0399 0.0433
0.0747 0.0747 0.0707 0.0686 0.0686 0.0567
free energy = 0.501355190562E+03 energy without entropy= 0.502061469295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7595284E-01 (-0.1881671E+00)
number of electron 87.9999990 magnetization
augmentation part 2.9138372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3954
2.6710 0.9954 0.9954 0.5276 0.3730 0.3067 0.1440 0.1440 0.0399 0.0433
0.0748 0.0748 0.0788 0.0690 0.0690 0.0575 0.0575
free energy = 0.501279237722E+03 energy without entropy= 0.501980536976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1830046E+00 (-0.2334880E+00)
number of electron 87.9999971 magnetization
augmentation part 2.4203992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3730
2.6150 0.9186 0.9186 0.6289 0.3322 0.3322 0.1766 0.1606 0.0950 0.0739
0.0739 0.0687 0.0666 0.0666 0.0399 0.0433 0.0542 0.0496
free energy = 0.501096233156E+03 energy without entropy= 0.502096246355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3650749E+00 (-0.8206304E-01)
number of electron 87.9999988 magnetization
augmentation part 2.8954575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3703
2.6642 1.0080 1.0080 0.5008 0.5008 0.2482 0.2482 0.1272 0.1272 0.0750
0.0750 0.0798 0.0670 0.0670 0.0619 0.0399 0.0433 0.0525 0.0415
free energy = 0.501461308102E+03 energy without entropy= 0.502410698090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9848951E-02 (-0.5469588E-01)
number of electron 87.9999985 magnetization
augmentation part 2.9100630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3585
2.6809 0.9083 0.9083 0.5612 0.5612 0.2664 0.2664 0.1623 0.1623 0.0905
0.0743 0.0743 0.0808 0.0399 0.0433 0.0654 0.0654 0.0588 0.0588 0.0410
free energy = 0.501471157053E+03 energy without entropy= 0.502391471980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3087168E-01 (-0.4790403E-01)
number of electron 87.9999981 magnetization
augmentation part 3.0425978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3591
2.6602 0.9246 0.8496 0.8496 0.3574 0.3574 0.3412 0.2837 0.1275 0.1275
0.0739 0.0739 0.0690 0.0690 0.0720 0.0720 0.0433 0.0399 0.0545 0.0545
0.0409
free energy = 0.501440285378E+03 energy without entropy= 0.502280855353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 23) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4033560E-01 (-0.2184472E-01)
number of electron 87.9999985 magnetization
augmentation part 2.7936459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
2.6468 0.9901 0.9142 0.9142 0.4027 0.4027 0.2963 0.2963 0.1343 0.1343
0.0889 0.0889 0.0742 0.0742 0.0663 0.0663 0.0619 0.0399 0.0433 0.0542
0.0512 0.0410
free energy = 0.501480620979E+03 energy without entropy= 0.502468599169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 24) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1756797E-02 (-0.2824623E-01)
number of electron 87.9999985 magnetization
augmentation part 2.7604053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.6761 1.3236 1.3236 0.6646 0.5602 0.5602 0.3202 0.3202 0.2172 0.1252
0.1252 0.0826 0.0743 0.0743 0.0689 0.0689 0.0399 0.0433 0.0603 0.0603
0.0557 0.0486 0.0412
free energy = 0.501478864181E+03 energy without entropy= 0.502456189620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1497634E+00 (-0.8133723E-01)
number of electron 87.9999986 magnetization
augmentation part 2.5721967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
2.6886 1.4177 1.4177 0.6100 0.6100 0.5060 0.3345 0.3345 0.2202 0.1245
0.1245 0.0740 0.0740 0.0810 0.0708 0.0708 0.0631 0.0631 0.0552 0.0514
0.0433 0.0399 0.0440 0.0397
free energy = 0.501329100746E+03 energy without entropy= 0.502347596252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 26) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7028706E-01 (-0.1221587E-01)
number of electron 87.9999984 magnetization
augmentation part 2.5733500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3951
2.7971 1.6338 1.6338 0.6799 0.6799 0.4032 0.4032 0.2379 0.2188 0.1375
0.1375 0.1364 0.0815 0.0742 0.0742 0.0675 0.0675 0.0677 0.0595 0.0576
0.0576 0.0399 0.0433 0.0474 0.0412
free energy = 0.501399387804E+03 energy without entropy= 0.502441388568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 27) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1898062E-01 (-0.1505591E-01)
number of electron 87.9999983 magnetization
augmentation part 2.6151397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3993
2.8193 1.6870 1.6870 0.7354 0.7354 0.3993 0.3993 0.2495 0.2495 0.2269
0.1784 0.1253 0.1253 0.0821 0.0742 0.0742 0.0686 0.0686 0.0627 0.0580
0.0554 0.0399 0.0514 0.0433 0.0411 0.0445
free energy = 0.501418368422E+03 energy without entropy= 0.502477839750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 28) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8374207E-01 (-0.1954290E-01)
number of electron 87.9999982 magnetization
augmentation part 2.6919558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3894
2.6412 1.6487 1.6487 0.7558 0.7558 0.5011 0.3531 0.3531 0.2895 0.2895
0.1771 0.1273 0.1273 0.0854 0.0742 0.0742 0.0765 0.0686 0.0686 0.0631
0.0399 0.0578 0.0546 0.0524 0.0433 0.0411 0.0450
free energy = 0.501502110492E+03 energy without entropy= 0.502571060305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1603218E-01 (-0.1804718E-01)
number of electron 87.9999983 magnetization
augmentation part 2.6962273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3762
2.5416 1.5013 1.5013 0.9913 0.6623 0.6623 0.3693 0.3693 0.2706 0.2706
0.1595 0.1595 0.1205 0.1205 0.0742 0.0742 0.0806 0.0685 0.0685 0.0706
0.0629 0.0399 0.0578 0.0549 0.0520 0.0433 0.0411 0.0448
free energy = 0.501518142667E+03 energy without entropy= 0.502565743914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1573224E-01 (-0.3473886E-02)
number of electron 87.9999985 magnetization
augmentation part 2.7098287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
2.5153 1.4218 1.3049 1.3049 0.6490 0.6490 0.3897 0.3897 0.2761 0.2761
0.1778 0.1778 0.1252 0.1252 0.0742 0.0742 0.0807 0.0807 0.0683 0.0683
0.0664 0.0645 0.0399 0.0571 0.0551 0.0522 0.0433 0.0411 0.0449
free energy = 0.501502410429E+03 energy without entropy= 0.502523566068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 31) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1617808E-02 (-0.1554642E-02)
number of electron 87.9999986 magnetization
augmentation part 2.7260147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3653
2.5516 1.3789 1.3789 1.1043 0.7029 0.7029 0.4295 0.4295 0.2904 0.2904
0.2013 0.2013 0.1353 0.1353 0.1236 0.0742 0.0742 0.0824 0.0779 0.0685
0.0685 0.0399 0.0636 0.0609 0.0580 0.0433 0.0548 0.0521 0.0411 0.0449
free energy = 0.501504028236E+03 energy without entropy= 0.502521072795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 32) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1049157E-02 (-0.2238517E-02)
number of electron 87.9999985 magnetization
augmentation part 2.8179783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
2.5455 1.3094 1.3094 1.1289 0.7395 0.7395 0.4456 0.4456 0.2883 0.2883
0.2180 0.2180 0.1802 0.1391 0.1223 0.1223 0.0742 0.0742 0.0819 0.0755
0.0685 0.0685 0.0399 0.0626 0.0626 0.0433 0.0573 0.0549 0.0522 0.0411
0.0449
free energy = 0.501502979079E+03 energy without entropy= 0.502513795349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 33) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.8943456E-02 (-0.7606973E-03)
number of electron 87.9999984 magnetization
augmentation part 2.8252670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
2.5041 1.4073 1.1462 1.1462 0.8479 0.8479 0.5978 0.3766 0.3766 0.2850
0.2850 0.2238 0.2238 0.1476 0.1261 0.1261 0.0742 0.0742 0.0819 0.0771
0.0684 0.0684 0.0399 0.0640 0.0640 0.0433 0.0582 0.0580 0.0549 0.0521
0.0411 0.0449
free energy = 0.501494035623E+03 energy without entropy= 0.502503079153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8213213E-03 (-0.5152588E-03)
number of electron 87.9999984 magnetization
augmentation part 2.8040796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3743
2.5026 1.4556 1.1742 1.1742 1.0815 0.7641 0.7641 0.3619 0.3619 0.3094
0.3094 0.3026 0.2151 0.2151 0.1432 0.1263 0.1263 0.0742 0.0742 0.0820
0.0773 0.0684 0.0684 0.0399 0.0636 0.0632 0.0433 0.0592 0.0574 0.0549
0.0521 0.0411 0.0449
free energy = 0.501493214302E+03 energy without entropy= 0.502505207062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 35) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2627249E-02 (-0.1672472E-03)
number of electron 87.9999984 magnetization
augmentation part 2.7960133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
2.5061 1.5028 1.2763 1.2763 1.2461 0.7477 0.7477 0.3728 0.3728 0.3495
0.3085 0.3085 0.2234 0.2234 0.1742 0.1422 0.1262 0.1262 0.0742 0.0742
0.0819 0.0773 0.0684 0.0684 0.0399 0.0635 0.0635 0.0433 0.0590 0.0574
0.0549 0.0521 0.0411 0.0449
free energy = 0.501490587053E+03 energy without entropy= 0.502506729753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 36) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.9526437E-03 (-0.8869763E-04)
number of electron 87.9999984 magnetization
augmentation part 2.8009180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
2.5005 1.5795 1.2872 1.2872 1.1864 0.7566 0.7566 0.3708 0.3708 0.3736
0.3078 0.3078 0.2296 0.2296 0.1970 0.1429 0.1262 0.1262 0.0742 0.0742
0.0818 0.0787 0.0772 0.0684 0.0684 0.0399 0.0634 0.0634 0.0433 0.0591
0.0574 0.0549 0.0521 0.0411 0.0449
free energy = 0.501489634409E+03 energy without entropy= 0.502504241671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1748584E-04 (-0.6407599E-04)
number of electron 87.9999984 magnetization
augmentation part 2.8010547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3754
2.4989 1.5112 1.2695 1.2695 0.8390 0.8390 0.7438 0.7438 0.3869 0.3869
0.4048 0.2929 0.2929 0.2184 0.2184 0.1784 0.1427 0.1263 0.1263 0.0742
0.0742 0.0819 0.0773 0.0684 0.0684 0.0399 0.0433 0.0411 0.0449 0.0635
0.0635 0.0521 0.0549 0.0574 0.0590 0.0598
free energy = 0.501489616923E+03 energy without entropy= 0.502505059373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 38) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9691052E-04 (-0.4017233E-04)
number of electron 87.9999984 magnetization
augmentation part 2.8121043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4055
2.5036 1.9725 1.3413 1.3413 1.2885 0.7936 0.7936 0.6306 0.6306 0.3694
0.3694 0.3408 0.2957 0.2957 0.2204 0.2204 0.1765 0.1427 0.1262 0.1262
0.0742 0.0742 0.0819 0.0773 0.0684 0.0684 0.0399 0.0433 0.0411 0.0449
0.0521 0.0635 0.0635 0.0549 0.0574 0.0591 0.0609
free energy = 0.501489520013E+03 energy without entropy= 0.502495167463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 39) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3575030E-03 (-0.1210363E-04)
number of electron 87.9999984 magnetization
augmentation part 2.8102315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4171
2.5099 2.0618 1.4697 1.4697 1.2877 0.8088 0.8088 0.7299 0.5233 0.5090
0.3729 0.3729 0.2953 0.2953 0.2980 0.2208 0.2208 0.1767 0.1428 0.1262
0.1262 0.0742 0.0742 0.0819 0.0773 0.0684 0.0684 0.0399 0.0433 0.0411
0.0449 0.0521 0.0635 0.0635 0.0549 0.0574 0.0591 0.0609
free energy = 0.501489162510E+03 energy without entropy= 0.502495318180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 40) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3146788E-04 (-0.7939700E-05)
number of electron 87.9999984 magnetization
augmentation part 2.8108045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4417
2.5612 1.9011 1.9011 1.4138 1.2941 1.2941 0.7984 0.7984 0.6078 0.6078
0.3722 0.3722 0.3623 0.2958 0.2958 0.3100 0.2207 0.2207 0.1767 0.1428
0.1262 0.1262 0.0742 0.0742 0.0819 0.0773 0.0684 0.0684 0.0399 0.0433
0.0411 0.0449 0.0521 0.0635 0.0635 0.0549 0.0574 0.0591 0.0609
free energy = 0.501489131042E+03 energy without entropy= 0.502497941643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 41) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.8375812E-04 (-0.5849315E-05)
number of electron 87.9999984 magnetization
augmentation part 2.8048059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4634
2.7792 2.4474 1.9274 1.4357 1.2874 1.2874 0.7999 0.7999 0.6415 0.6415
0.4162 0.4162 0.3746 0.3746 0.2953 0.2953 0.2790 0.2208 0.2208 0.1767
0.1428 0.1262 0.1262 0.0742 0.0742 0.0819 0.0773 0.0684 0.0684 0.0399
0.0433 0.0411 0.0449 0.0521 0.0635 0.0635 0.0549 0.0574 0.0591 0.0609
free energy = 0.501489047284E+03 energy without entropy= 0.502500404176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 42) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1874549E-05 (-0.5535078E-05)
number of electron 87.9999984 magnetization
augmentation part 2.8048059 magnetization
free energy = 0.501489045409E+03 energy without entropy= 0.502498808785E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0935 2 -97.2290 3 -62.9012 4 -62.0266 5 -62.7584
6 -61.9399 7 -72.3604 8 -62.6255 9 -62.7927 10 -72.3418
11 -79.7211 12 -80.1291 13 -79.9825 14 -80.0129 15 -41.3441
16 -41.7600 17 -41.4655 18 -41.7724 19 -43.0493 20 -46.7798
21 -41.6986 22 -41.0831 23 -43.0535 24 -41.6935 25 -41.6638
26 -43.3865 27 -42.6950 28 -41.5799 29 -41.5342 30 -41.6106
31 -41.4933 32 -41.5395 33 -41.3293 34 -41.6398 35 -41.9247
36 -42.5256 37 -42.2602 38 -43.3043
E-fermi : -5.7606 XC(G=0): -2.0109 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8964 2.00000
2 -20.7216 2.00000
3 -20.6464 2.00000
4 -20.6448 2.00000
5 -19.6156 2.00000
6 -19.6079 2.00000
7 -16.2923 2.00000
8 -16.2569 2.00000
9 -14.4582 2.00000
10 -14.4561 2.00000
11 -14.2119 2.00000
12 -13.7988 2.00000
13 -13.6618 2.00000
14 -12.7112 2.00000
15 -12.6939 2.00000
16 -11.4054 2.00000
17 -11.2796 2.00000
18 -10.8642 2.00000
19 -9.5817 2.00000
20 -8.0394 2.00000
21 -7.7513 2.00000
22 -7.5301 2.00000
23 -6.7802 2.00000
24 -6.5299 2.00000
25 -6.4651 2.00001
26 -6.2430 2.00340
27 -6.1588 2.01645
28 -6.1298 2.02544
29 -5.9859 2.06755
30 -5.9465 2.03238
31 -5.9135 1.96089
32 -5.8880 1.87201
33 -5.8666 1.77218
34 -5.8655 1.76644
35 -5.8596 1.73473
36 -5.8333 1.57289
37 -5.8289 1.54249
38 -5.8041 1.35909
39 -5.7972 1.30465
40 -5.7758 1.12888
41 -5.7725 1.10057
42 -5.7645 1.03325
43 -5.7587 0.98435
44 -5.7505 0.91495
45 -5.7388 0.81703
46 -5.7376 0.80695
47 -5.7283 0.73058
48 -5.7262 0.71395
49 -5.7178 0.64692
50 -5.7063 0.55880
51 -5.7047 0.54671
52 -5.7000 0.51235
53 -5.6899 0.44115
54 -5.6830 0.39520
55 -5.6816 0.38573
56 -5.6753 0.34600
57 -5.6696 0.31166
58 -5.6676 0.29978
59 -5.6591 0.25182
60 -5.6212 0.08234
61 -5.6094 0.04425
62 -5.5851 -0.01457
63 -5.4598 -0.05495
64 -5.3153 -0.00720
65 -5.3135 -0.00696
66 -5.1431 -0.00011
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.893 0.000 0.000 0.000 0.000 0.001 0.000
27.893 38.934 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.000
0.000 0.000 0.000 4.398 0.000 0.001 8.209 0.001
0.000 0.000 0.000 0.000 4.397 0.000 0.001 8.206
0.000 0.001 8.207 0.001 0.000 15.325 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.329 0.001
0.000 0.000 0.000 0.001 8.206 0.001 0.001 15.325
total augmentation occupancy for first ion, spin component: 1
1.490 0.199 -0.015 -0.017 -0.003 0.003 0.005 0.001
0.199 0.027 0.003 -0.001 -0.000 0.001 0.001 0.000
-0.015 0.003 0.488 -0.028 -0.017 0.031 -0.002 -0.001
-0.017 -0.001 -0.028 0.416 -0.021 -0.002 0.028 -0.001
-0.003 -0.000 -0.017 -0.021 0.494 -0.001 -0.001 0.033
0.003 0.001 0.031 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.028 -0.001 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 39.44125 -3.90582 487.79062 7.83990 -438.69866 -379.65577
Hartree 975.09586 900.99115 912.09147 -84.28652 -94.86245 -52.03048
E(xc) -306.79399 -306.95073 -307.05042 -0.41040 -0.26179 -0.09066
Local -1759.10794 -1632.10816 -1639.32224 208.20795 206.56416 125.60074
n-local -73.14753 -75.44052 -76.62931 0.33619 1.63211 3.45034
augment 5.56420 5.36089 9.20189 1.31633 -1.76552 -1.22542
Kinetic 1221.92351 1245.01434 1221.77955 8.31845 14.50280 14.06114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 108.8816506 138.8674617 613.7678563 141.3218894 -312.8893455 -289.8901167
in kB 35.2419621 44.9475352 198.6595849 45.7419651 -101.2735790 -93.8293683
external PRESSURE = 92.9496940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.237E+01 -.111E+01 0.166E+02 -.244E+01 0.970E+00 -.169E+02 0.106E+00 0.200E+00 0.328E+00 -.624E-03 0.344E-02 0.355E-02
-.803E+00 0.101E+02 0.881E+01 -.341E+00 -.105E+02 -.983E+01 0.172E+01 0.592E+00 0.158E+01 -.369E-02 0.464E-02 0.285E-03
-.295E+01 0.214E+02 0.628E+01 0.315E+01 -.222E+02 -.612E+01 -.267E+00 0.702E+00 -.217E+00 0.294E-02 0.567E-02 -.145E-02
0.179E+02 -.165E+02 0.654E+01 -.280E+02 0.298E+02 -.116E+02 0.101E+02 -.134E+02 0.508E+01 -.425E-02 0.976E-03 0.543E-04
-.113E+01 -.169E+02 -.681E+01 0.166E+01 0.188E+02 0.824E+01 -.878E+00 -.325E+01 -.236E+01 -.309E-02 -.125E-01 -.356E-02
0.251E+02 -.456E+02 0.291E+02 -.248E+02 0.632E+02 -.342E+02 0.621E+00 -.165E+02 0.608E+01 -.132E-01 -.207E-02 -.155E-01
-.468E+02 -.552E+02 0.111E+03 0.153E+04 0.171E+04 -.342E+04 -.415E+02 -.470E+02 0.930E+02 -.356E-02 0.506E-02 0.465E-02
0.532E+01 0.845E+01 0.147E+02 -.476E+01 -.818E+01 -.198E+02 -.750E+00 -.112E+00 0.758E+01 -.357E-02 -.106E-01 -.182E-02
0.817E+00 0.156E+01 -.157E+02 0.686E+01 -.199E+01 0.115E+02 -.107E+02 0.675E+00 0.591E+01 0.604E-02 0.324E-02 -.373E-02
0.478E+02 0.515E+02 -.102E+03 -.153E+04 -.171E+04 0.341E+04 0.420E+02 0.466E+02 -.937E+02 -.392E-02 0.444E-02 0.579E-02
-.762E+02 -.505E+01 0.592E+02 0.119E+03 -.107E+02 -.973E+02 -.334E+02 0.122E+02 0.292E+02 -.975E-02 0.169E-01 0.701E-02
-.842E+01 0.731E+02 -.349E+02 0.872E+01 -.740E+02 0.350E+02 -.273E+00 0.138E+01 -.378E+00 0.219E-01 0.478E-01 -.446E-01
-.366E+01 -.184E+01 -.307E+01 0.169E+01 0.276E+01 0.478E+01 0.274E+01 -.112E+01 -.220E+01 0.701E-02 -.818E-02 -.158E-01
-.188E+02 -.115E+02 -.510E+02 0.209E+02 0.111E+02 0.532E+02 -.308E+01 0.738E+00 -.344E+01 -.155E-02 -.849E-02 -.326E-02
0.182E+02 -.439E+00 -.118E+02 -.163E+02 0.255E+00 0.107E+02 0.109E+01 -.751E-01 -.593E+00 -.132E-01 0.221E-02 0.824E-02
-.321E+01 -.112E+01 -.365E+01 0.318E+01 0.110E+01 0.363E+01 0.122E-01 0.155E-01 0.170E-01 0.228E-02 -.442E-06 0.514E-03
0.119E+01 0.136E+01 -.117E+01 -.122E+01 -.138E+01 0.117E+01 0.444E-03 0.154E-01 0.221E-01 -.897E-03 0.116E-02 0.400E-03
-.207E+01 0.179E+01 -.265E+01 0.135E+01 -.135E+01 0.231E+01 -.924E-01 0.647E-01 -.653E-01 -.200E-03 0.168E-02 0.775E-03
0.224E+02 -.108E+02 -.384E+01 -.305E+02 0.145E+02 0.590E+01 0.532E+01 -.249E+01 -.138E+01 0.111E-03 0.607E-02 -.895E-03
0.656E+02 -.317E+02 -.641E+02 -.849E+02 0.387E+02 0.826E+02 0.992E+01 -.362E+01 -.923E+01 0.374E-01 -.115E-01 -.355E-01
-.166E+01 -.686E+01 -.285E+01 0.166E+01 0.683E+01 0.283E+01 -.477E-02 0.812E-02 0.789E-02 -.277E-03 -.303E-02 -.154E-02
0.328E+01 0.770E+01 -.778E+01 -.287E+01 -.654E+01 0.649E+01 0.103E+00 0.246E+00 -.309E+00 0.346E-05 0.176E-03 -.193E-02
-.183E+02 0.312E+01 0.639E+01 0.264E+02 -.667E+01 -.835E+01 -.537E+01 0.224E+01 0.127E+01 -.491E-04 0.719E-02 -.545E-03
0.528E+01 0.733E+01 -.213E+01 -.516E+01 -.720E+01 0.216E+01 -.435E-01 -.148E-01 -.179E-01 -.321E-03 -.225E-02 -.191E-02
0.714E+00 -.450E+01 0.165E+00 -.724E+00 0.459E+01 -.270E+00 -.165E-02 0.247E-02 -.147E-01 0.465E-03 -.146E-02 0.638E-03
0.118E+02 0.390E+02 -.150E+01 -.122E+02 -.466E+02 0.329E+01 0.332E+00 0.610E+01 -.146E+01 -.390E-02 -.296E-02 -.419E-02
0.246E+01 -.353E+00 0.832E+01 -.276E+01 0.676E+00 -.788E+01 0.905E+00 -.347E-01 0.123E+00 0.305E-03 0.218E-03 0.386E-03
0.579E+00 0.572E+00 0.132E+01 -.558E+00 -.687E+00 -.122E+01 0.909E-02 0.633E-03 0.198E-02 0.424E-03 -.426E-03 0.282E-03
0.168E+01 -.929E+01 0.895E+01 -.169E+01 0.935E+01 -.895E+01 0.628E-02 -.105E-01 -.933E-02 0.509E-03 -.205E-04 0.330E-03
-.233E+01 -.167E+01 -.307E+01 0.272E+01 0.953E+00 0.293E+01 0.619E-02 -.147E+00 -.113E+00 0.613E-04 0.223E-02 0.168E-02
0.333E+01 -.539E+00 0.489E+00 -.332E+01 0.539E+00 -.438E+00 0.241E-01 -.992E-03 -.215E-03 -.133E-02 -.485E-03 -.191E-03
-.152E+01 -.124E+01 0.601E+01 0.170E+01 0.107E+01 -.573E+01 0.207E-01 -.112E-01 0.179E-01 0.298E-03 -.316E-02 -.119E-02
-.101E+01 -.991E+00 0.298E+01 0.951E+00 0.985E+00 -.286E+01 -.397E-01 0.194E-01 0.471E-01 -.420E-03 0.254E-03 -.114E-02
0.607E+01 -.422E+01 -.311E+01 -.594E+01 0.417E+01 0.299E+01 -.725E-02 -.124E-01 -.211E-01 -.352E-02 -.207E-03 0.679E-03
-.407E+01 -.534E+01 0.715E+01 0.398E+01 0.543E+01 -.716E+01 -.382E-01 0.166E-01 -.794E-01 0.114E-02 -.309E-02 -.281E-02
0.451E+00 -.305E+01 -.818E+01 -.166E+00 0.287E+01 0.795E+01 -.890E+00 0.894E+00 -.180E+01 0.120E-01 -.633E-02 0.200E-02
-.261E+01 -.971E+01 0.144E+02 0.220E+01 0.968E+01 -.144E+02 -.105E+00 -.870E+00 0.170E+01 0.566E-02 -.272E-02 0.202E-02
-.214E+02 0.305E+02 -.117E+02 0.243E+02 -.344E+02 0.131E+02 -.297E+01 0.396E+01 -.156E+01 -.144E-02 0.103E-02 -.290E-03
-----------------------------------------------------------------------------------------------
0.254E+02 0.119E+02 -.329E+02 0.163E-12 -.107E-11 0.144E-11 -.253E+02 -.120E+02 0.330E+02 0.257E-01 0.350E-01 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030782 0.059409 0.105459
20.84996 3.51960 6.73374 0.563902 0.217855 0.565246
8.31224 1.97579 10.59342 -0.072818 -0.045545 -0.054487
21.92378 7.86514 1.22255 0.058453 -0.060814 0.018602
1.59171 14.26255 7.12701 -0.357377 -1.404107 -0.937082
4.50540 12.03761 12.29573 0.963381 1.162596 0.949272
17.92140 6.88596 8.62640 1438.486164 1611.408337 -3217.668005
1.09268 11.75969 5.60074 -0.193829 0.149283 2.460227
11.95677 4.85936 2.93446 -3.039920 0.246990 1.708518
17.83360 6.78760 8.82281 -1438.386954 -1611.459420 3217.701070
15.28374 5.43906 13.36632 8.896301 -3.603043 -8.885415
14.83675 3.01750 0.02726 0.043701 0.556349 -0.338152
9.07496 8.23359 12.41388 0.764344 -0.209242 -0.510534
6.25611 11.37429 14.56167 -0.973952 0.282547 -1.173949
10.44797 4.97770 3.78331 3.051277 -0.256809 -1.732315
9.89412 13.80764 1.04351 -0.018514 -0.007798 -0.007790
6.04135 3.78692 2.17203 -0.037357 -0.006381 0.022725
2.37499 3.73479 10.11940 -0.816767 0.500806 -0.406356
7.80328 4.45359 10.77779 -2.748190 1.190197 0.688838
14.70124 5.65625 13.90989 -9.348658 3.369557 9.247860
16.70435 9.47831 14.67549 -0.013209 -0.026754 -0.012371
0.56988 10.34291 7.36376 0.503835 1.400813 -1.600212
8.41335 4.17738 10.62669 2.757442 -1.301560 -0.690616
5.22579 7.64750 13.56181 0.070518 0.107591 0.009245
15.87591 11.45486 9.71293 -0.014383 0.095848 -0.118653
4.42984 10.97941 12.52530 -0.106320 -1.493944 0.321447
11.47542 7.30999 11.70810 0.606874 0.289111 0.563029
15.15311 14.46849 7.23293 0.026677 -0.114567 0.094456
17.90003 8.94365 6.57197 -0.013574 0.052234 -0.011379
0.44556 4.94341 9.18532 0.395734 -0.863552 -0.248254
0.53688 9.68795 12.02498 0.027606 -0.000989 0.050372
7.03863 13.60142 8.97219 0.195906 -0.187882 0.301762
2.30954 2.02195 3.77272 -0.103973 0.014074 0.162328
2.29404 12.64393 0.46075 0.117339 -0.059004 -0.138348
8.20085 11.06806 10.64990 -0.136366 0.099135 -0.094159
13.15308 6.81365 12.73598 -0.595989 0.700690 -2.031071
12.72599 7.22947 11.90556 -0.519098 -0.902430 1.764126
0.57828 6.99083 1.56831 -0.062986 0.100417 -0.075436
-----------------------------------------------------------------------------------
total drift: 0.130568 -0.016598 0.001513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 501.4890454092 eV
energy without entropy= 502.4988087845 energy(sigma->0) = 501.82563320
d Force = 0.1013273E+03[ 0.154E+03, 0.483E+02] d Energy = 0.1124677E+03-0.111E+02
d Force = 0.1091034E+03[ 0.166E+03, 0.524E+02] d Ewald = 0.1202833E+03-0.112E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.145E+07 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.0563
eigenvalue spectrum of G is 0.0004 2.1121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1574950E+04 (-0.1112154E+03)
number of electron 87.9999999 magnetization
augmentation part 2.5185115 magnetization
free energy = 0.207643875725E+04 energy without entropy= 0.207720824904E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6601852E+02 (-0.5786984E+02)
number of electron 87.9999933 magnetization
augmentation part 2.1100563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.2561
free energy = 0.201042024081E+04 energy without entropy= 0.201060239073E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9616627E+02 (-0.9303503E+02)
number of electron 88.0000055 magnetization
augmentation part 3.3968056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.2261 0.4127
free energy = 0.191425397176E+04 energy without entropy= 0.191418169687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1299476E+02 (-0.8790138E+02)
number of electron 87.9999973 magnetization
augmentation part 4.4721963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.4110 0.4424 0.4424
free energy = 0.192724873282E+04 energy without entropy= 0.192728170605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7699380E+02 (-0.2329397E+02)
number of electron 87.9999992 magnetization
augmentation part 3.7896069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
2.5712 0.5084 0.5084 0.3738
free energy = 0.200424253131E+04 energy without entropy= 0.200427713407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2251365E+02 (-0.1282502E+02)
number of electron 88.0000013 magnetization
augmentation part 3.7088848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
2.5816 0.6350 0.6350 0.3587 0.2305
free energy = 0.202675618125E+04 energy without entropy= 0.202675444863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9929677E+01 (-0.6811027E+01)
number of electron 87.9999986 magnetization
augmentation part 4.1316192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.5608 0.6980 0.6980 0.3368 0.3026 0.1485
free energy = 0.203668585846E+04 energy without entropy= 0.203684906286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1874746E+02 (-0.1612002E+01)
number of electron 88.0000000 magnetization
augmentation part 3.9964733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
2.5533 0.7262 0.7262 0.3284 0.2701 0.1746 0.1746
free energy = 0.205543331678E+04 energy without entropy= 0.205540257656E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1866680E+01 (-0.3509607E+01)
number of electron 87.9999972 magnetization
augmentation part 2.2312149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
2.5688 0.6881 0.6881 0.3537 0.3513 0.3513 0.1429 0.0875
free energy = 0.205729999637E+04 energy without entropy= 0.205726652657E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.6246478E+01 (-0.3190793E+01)
number of electron 87.9999979 magnetization
augmentation part 3.0861416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.5892 0.5903 0.5903 0.4723 0.4723 0.3725 0.1807 0.0911 0.0911
free energy = 0.206354647469E+04 energy without entropy= 0.206365929423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1779795E+01 (-0.6958981E+01)
number of electron 87.9999973 magnetization
augmentation part 4.0067412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.5847 0.5704 0.5704 0.5527 0.5527 0.3810 0.1956 0.1012 0.0891 0.0891
free energy = 0.206176668011E+04 energy without entropy= 0.206204472590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2039062E+01 (-0.7327498E+00)
number of electron 87.9999972 magnetization
augmentation part 4.0122460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.5817 0.5855 0.5855 0.5570 0.5570 0.3848 0.2021 0.0938 0.0938 0.0748
0.0748
free energy = 0.206380574239E+04 energy without entropy= 0.206384915636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7983716E+00 (-0.1314852E+00)
number of electron 87.9999971 magnetization
augmentation part 3.9735144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.5790 0.6083 0.6083 0.5411 0.5411 0.3861 0.2008 0.0889 0.0889 0.0854
0.0854 0.0825
free energy = 0.206460411402E+04 energy without entropy= 0.206481701882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6747307E+00 (-0.3117646E+00)
number of electron 87.9999972 magnetization
augmentation part 3.9922524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4628
2.5771 0.6090 0.6090 0.5410 0.5410 0.3845 0.2031 0.1176 0.1176 0.0886
0.0886 0.0840 0.0557
free energy = 0.206527884471E+04 energy without entropy= 0.206540034887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2974087E+00 (-0.5643702E-02)
number of electron 87.9999972 magnetization
augmentation part 3.9692441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4461
2.5748 0.5924 0.5924 0.5346 0.5346 0.3812 0.2189 0.2189 0.1957 0.1084
0.0823 0.0823 0.0643 0.0643
free energy = 0.206557625341E+04 energy without entropy= 0.206567312505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1371396E+00 (-0.6707213E-01)
number of electron 87.9999976 magnetization
augmentation part 4.1001880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
2.5726 0.6173 0.6173 0.5540 0.5540 0.3729 0.3729 0.3678 0.1877 0.1099
0.1099 0.0862 0.0862 0.0663 0.0518
free energy = 0.206571339298E+04 energy without entropy= 0.206579515210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1365926E+01 (-0.1311989E+01)
number of electron 87.9999980 magnetization
augmentation part 4.1842975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.5658 0.9453 0.9453 0.5109 0.5109 0.3709 0.3709 0.3802 0.1745 0.1455
0.1455 0.0853 0.0853 0.0720 0.0720 0.0530
free energy = 0.206434746675E+04 energy without entropy= 0.206433450864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3294892E+01 (-0.7927336E+00)
number of electron 87.9999975 magnetization
augmentation part 3.9399977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4538
2.5622 1.0177 1.0177 0.4808 0.4808 0.3873 0.3873 0.3956 0.1854 0.1585
0.1585 0.1095 0.0843 0.0843 0.0761 0.0761 0.0523
free energy = 0.206764235874E+04 energy without entropy= 0.206776549010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2933181E+01 (-0.7442114E+00)
number of electron 87.9999994 magnetization
augmentation part 3.3594168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
2.5856 1.0345 1.0345 0.4612 0.4612 0.4181 0.4181 0.3289 0.2085 0.2085
0.1917 0.1167 0.0932 0.0932 0.0797 0.0797 0.0763 0.0527
free energy = 0.207057554005E+04 energy without entropy= 0.207078343803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1846799E+01 (-0.2480910E+01)
number of electron 87.9999988 magnetization
augmentation part 4.0235655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
2.5806 1.1376 1.1376 0.4889 0.4889 0.4083 0.4083 0.3263 0.2216 0.1977
0.1977 0.1243 0.1243 0.0878 0.0878 0.0732 0.0732 0.0714 0.0524
free energy = 0.206872874078E+04 energy without entropy= 0.206873941126E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1841649E+01 (-0.2490901E+00)
number of electron 87.9999981 magnetization
augmentation part 3.9971747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
2.5750 1.2453 1.2453 0.4804 0.4804 0.4399 0.4399 0.3223 0.2459 0.2269
0.2269 0.1390 0.1390 0.0814 0.0814 0.0846 0.0846 0.0731 0.0731 0.0526
free energy = 0.207057038990E+04 energy without entropy= 0.207078718626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3022041E+01 (-0.1830528E+00)
number of electron 87.9999985 magnetization
augmentation part 3.8211211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
2.5746 1.2495 1.2495 0.4802 0.4802 0.4431 0.4431 0.3288 0.2281 0.2281
0.2336 0.1401 0.1401 0.0796 0.0796 0.0863 0.0863 0.0739 0.0739 0.0527
0.0377
free energy = 0.207359243131E+04 energy without entropy= 0.207372558458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4017381E+00 (-0.1818483E-01)
number of electron 87.9999984 magnetization
augmentation part 3.8666172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
2.5750 1.2784 1.2784 0.4792 0.4792 0.4603 0.4603 0.3430 0.2196 0.2196
0.2284 0.1697 0.1697 0.1238 0.1238 0.0870 0.0870 0.0830 0.0830 0.0713
0.0713 0.0526
free energy = 0.207399416945E+04 energy without entropy= 0.207413023689E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5090568E+00 (-0.4155176E-01)
number of electron 87.9999976 magnetization
augmentation part 3.6860737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4084
2.5775 1.2814 1.2814 0.4991 0.4991 0.4492 0.4492 0.3475 0.2692 0.2692
0.2241 0.1994 0.1994 0.1321 0.1321 0.0854 0.0854 0.0829 0.0829 0.0719
0.0719 0.0527 0.0511
free energy = 0.207450322625E+04 energy without entropy= 0.207456886245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2669220E+00 (-0.1687908E+00)
number of electron 87.9999984 magnetization
augmentation part 3.8826633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
2.5769 1.2900 1.2900 0.5023 0.5023 0.4531 0.4531 0.3476 0.2817 0.2817
0.2276 0.1995 0.1995 0.1328 0.1328 0.0842 0.0842 0.0835 0.0835 0.0719
0.0719 0.0526 0.0554 0.0554
free energy = 0.207477014827E+04 energy without entropy= 0.207489870814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.9895158E-01 (-0.1279918E-02)
number of electron 87.9999984 magnetization
augmentation part 3.8413457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3900
2.5785 1.2891 1.2891 0.5250 0.5250 0.4417 0.4417 0.3546 0.2909 0.2909
0.2379 0.2032 0.2032 0.1511 0.1338 0.1338 0.0855 0.0855 0.0843 0.0843
0.0732 0.0732 0.0526 0.0606 0.0606
free energy = 0.207486909985E+04 energy without entropy= 0.207504200714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1651526E+00 (-0.5438161E-02)
number of electron 87.9999987 magnetization
augmentation part 3.8530274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
2.5787 1.2918 1.2918 0.5377 0.5377 0.4444 0.4444 0.2626 0.3520 0.3004
0.3004 0.2403 0.2050 0.2050 0.1353 0.1353 0.0856 0.0856 0.0849 0.0849
0.0737 0.0737 0.0675 0.0675 0.0526 0.0505
free energy = 0.207470394724E+04 energy without entropy= 0.207488011060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1131262E-01 (-0.1556639E-01)
number of electron 87.9999985 magnetization
augmentation part 3.7696354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
2.5801 1.3011 1.3011 0.5235 0.5235 0.4474 0.4474 0.4337 0.4337 0.3562
0.2745 0.2745 0.2630 0.2016 0.2016 0.1319 0.1319 0.0865 0.0865 0.0893
0.0827 0.0827 0.0712 0.0712 0.0526 0.0669 0.0591
free energy = 0.207471525986E+04 energy without entropy= 0.207496431433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5476502E+00 (-0.2471180E-01)
number of electron 87.9999987 magnetization
augmentation part 3.5365976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4074
2.5848 1.3600 1.3600 0.6950 0.6950 0.5492 0.5492 0.4219 0.4219 0.3546
0.2874 0.2874 0.2977 0.1991 0.1991 0.1389 0.1389 0.1211 0.0868 0.0868
0.0840 0.0840 0.0792 0.0722 0.0722 0.0526 0.0636 0.0636
free energy = 0.207526291007E+04 energy without entropy= 0.207570971591E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1083005E+01 (-0.1669739E+00)
number of electron 87.9999996 magnetization
augmentation part 2.7951063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
2.5813 1.3784 1.3784 0.6786 0.6786 0.5479 0.5479 0.4367 0.4367 0.3296
0.2914 0.2914 0.2511 0.2511 0.1851 0.1851 0.1254 0.1086 0.1086 0.0868
0.0868 0.0824 0.0824 0.0715 0.0715 0.0728 0.0526 0.0644 0.0591
free energy = 0.207634591552E+04 energy without entropy= 0.207715669769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2599272E+00 (-0.5369018E-01)
number of electron 87.9999991 magnetization
augmentation part 2.6268062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3915
2.5845 1.4054 1.4054 0.5792 0.5792 0.5847 0.5847 0.4629 0.4629 0.3533
0.3155 0.3155 0.2500 0.2500 0.1836 0.1672 0.1672 0.1271 0.1271 0.1085
0.0867 0.0867 0.0834 0.0834 0.0728 0.0728 0.0526 0.0648 0.0647 0.0647
free energy = 0.207660584268E+04 energy without entropy= 0.207731503648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4892788E-02 (-0.1905106E+00)
number of electron 87.9999992 magnetization
augmentation part 3.5971964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
2.5823 1.4353 1.4353 0.6495 0.6495 0.5868 0.5868 0.4893 0.4893 0.3344
0.3344 0.3595 0.2570 0.2570 0.2583 0.1800 0.1800 0.1263 0.1263 0.1059
0.1059 0.0867 0.0867 0.0826 0.0826 0.0724 0.0724 0.0526 0.0622 0.0622
0.0616
free energy = 0.207661073547E+04 energy without entropy= 0.207710395709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5438081E+00 (-0.5352911E-01)
number of electron 87.9999993 magnetization
augmentation part 2.6592855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3988
2.5841 1.4490 1.4490 0.6764 0.6764 0.6485 0.6485 0.4817 0.4817 0.3570
0.3570 0.3938 0.2807 0.2807 0.2728 0.1853 0.1853 0.1836 0.1250 0.1250
0.0867 0.0867 0.0987 0.0987 0.0823 0.0823 0.0724 0.0724 0.0526 0.0620
0.0630 0.0630
free energy = 0.207715454358E+04 energy without entropy= 0.207785128103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 34) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.7852058E-01 (-0.1664208E+00)
number of electron 87.9999984 magnetization
augmentation part 3.6255744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4043
2.5800 1.4497 1.4497 0.7621 0.7621 0.6390 0.6390 0.5335 0.5335 0.3885
0.3885 0.3618 0.3088 0.3088 0.2760 0.2760 0.1863 0.1863 0.1488 0.1199
0.1199 0.1012 0.1012 0.0867 0.0867 0.0823 0.0823 0.0724 0.0724 0.0526
0.0619 0.0627 0.0627
free energy = 0.207723306416E+04 energy without entropy= 0.207761304589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5151063E+00 (-0.2604973E+00)
number of electron 87.9999975 magnetization
augmentation part 2.4789409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4069
2.5751 1.5261 1.5261 0.8140 0.8140 0.5852 0.5852 0.5158 0.5158 0.4789
0.4256 0.4256 0.3127 0.3127 0.3077 0.3077 0.1860 0.1860 0.1691 0.1229
0.1229 0.1043 0.1043 0.0867 0.0867 0.0824 0.0824 0.0894 0.0723 0.0723
0.0526 0.0619 0.0626 0.0626
free energy = 0.207774817051E+04 energy without entropy= 0.207835135430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6693019E+00 (-0.1225460E+00)
number of electron 87.9999990 magnetization
augmentation part 2.6811443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
2.5733 1.5116 1.5116 0.9045 0.9045 0.5523 0.5523 0.5765 0.5765 0.4148
0.4148 0.3174 0.3174 0.3774 0.3287 0.3287 0.1835 0.1835 0.1854 0.1225
0.1225 0.1041 0.1041 0.0867 0.0867 0.0950 0.0950 0.0823 0.0823 0.0723
0.0723 0.0526 0.0619 0.0626 0.0626
free energy = 0.207841747242E+04 energy without entropy= 0.207908142733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 37) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1165650E+00 (-0.4716184E-01)
number of electron 87.9999986 magnetization
augmentation part 2.6117839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
2.5625 1.5434 1.5434 1.0816 1.0816 0.6272 0.6272 0.5203 0.5203 0.5679
0.5679 0.3880 0.3293 0.3293 0.3160 0.3160 0.2599 0.1883 0.1883 0.1913
0.1331 0.1331 0.1300 0.1028 0.1028 0.0867 0.0867 0.0925 0.0824 0.0824
0.0723 0.0723 0.0526 0.0619 0.0626 0.0626
free energy = 0.207853403742E+04 energy without entropy= 0.207923443602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 38) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1057467E+01 (-0.2385535E+00)
number of electron 87.9999981 magnetization
augmentation part 2.1391258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4121
2.5615 1.5494 1.5494 1.0559 1.0559 0.6985 0.6985 0.5279 0.5279 0.4947
0.4947 0.3276 0.3276 0.3356 0.3356 0.3095 0.3095 0.1883 0.1883 0.1738
0.1298 0.1298 0.1363 0.1051 0.1051 0.0867 0.0867 0.1052 0.1052 0.0824
0.0824 0.0723 0.0723 0.0526 0.0619 0.0626 0.0626
free energy = 0.207747657049E+04 energy without entropy= 0.207817712325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 39) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.4148030E+00 (-0.8061582E-01)
number of electron 87.9999965 magnetization
augmentation part 2.0627620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4021
2.5663 1.5614 1.5614 1.0387 1.0387 0.6940 0.6940 0.5289 0.5289 0.4768
0.4768 0.3284 0.3284 0.3348 0.3348 0.3034 0.3034 0.1888 0.1888 0.0660
0.1837 0.1332 0.1332 0.1394 0.1216 0.1039 0.1039 0.0867 0.0867 0.0970
0.0824 0.0824 0.0723 0.0723 0.0526 0.0619 0.0626 0.0626
free energy = 0.207789137354E+04 energy without entropy= 0.207856883817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 40) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.5600699E-02 (-0.1283027E-02)
number of electron 87.9999965 magnetization
augmentation part 2.0602862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3937
2.5662 1.5628 1.5628 1.0340 1.0340 0.6928 0.6928 0.5293 0.5293 0.4806
0.4806 0.3281 0.3281 0.3353 0.3353 0.3056 0.3056 0.1049 0.1887 0.1887
0.1816 0.1397 0.1329 0.1329 0.1180 0.1042 0.1042 0.0867 0.0867 0.0988
0.0824 0.0824 0.0327 0.0723 0.0723 0.0526 0.0626 0.0626 0.0619
free energy = 0.207788577284E+04 energy without entropy= 0.207856654154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2532156E-01 (-0.8727301E-04)
number of electron 87.9999965 magnetization
augmentation part 2.0591427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
2.5662 1.5628 1.5628 1.0341 1.0341 0.6928 0.6928 0.5293 0.5293 0.4806
0.4806 0.3281 0.3281 0.3353 0.3353 0.3056 0.3056 0.1057 0.1887 0.1887
0.1817 0.1396 0.1329 0.1329 0.0016 0.1180 0.1042 0.1042 0.0867 0.0867
0.0987 0.0824 0.0824 0.0319 0.0723 0.0723 0.0526 0.0619 0.0626 0.0626
free energy = 0.207791109440E+04 energy without entropy= 0.207859154001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 42) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1104190E+00 (-0.1865095E-02)
number of electron 87.9999966 magnetization
augmentation part 2.1291817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.5287 1.5001 1.5001 0.9218 0.9218 0.7151 0.7151 0.5297 0.5297 0.4958
0.4958 0.3260 0.3260 0.3397 0.3397 0.3443 0.3443 0.2628 0.2628 0.2519
0.1885 0.1885 0.1606 0.1238 0.1238 0.1166 0.1166 0.1109 0.1040 0.1040
0.0867 0.0867 0.0918 0.0824 0.0824 0.0723 0.0723 0.0526 0.0619 0.0626
0.0626
free energy = 0.207802151340E+04 energy without entropy= 0.207868487756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1661072E+01 (-0.1068306E+00)
number of electron 87.9999967 magnetization
augmentation part 1.5229323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
2.5274 1.4987 1.4987 0.9315 0.9315 0.6774 0.6774 0.5525 0.5525 0.4490
0.4490 0.3495 0.3495 0.3324 0.3324 0.3335 0.3335 0.3373 0.3373 0.2787
0.1899 0.1899 0.1234 0.1234 0.1390 0.1309 0.1309 0.1111 0.1034 0.1034
0.0867 0.0867 0.0920 0.0824 0.0824 0.0723 0.0723 0.0526 0.0626 0.0626
0.0619 0.0456
free energy = 0.207636044171E+04 energy without entropy= 0.207713243438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 44) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5212279E+00 (-0.2193888E-01)
number of electron 87.9999969 magnetization
augmentation part 1.5748256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
2.5329 1.5015 1.5015 0.8636 0.8636 0.7249 0.7249 0.5930 0.5930 0.4672
0.4672 0.4403 0.4403 0.3294 0.3294 0.3435 0.3435 0.3246 0.3246 0.2246
0.1891 0.1891 0.1743 0.1243 0.1243 0.1284 0.1284 0.0867 0.0867 0.1042
0.1042 0.1087 0.1087 0.0824 0.0824 0.0951 0.0906 0.0723 0.0723 0.0526
0.0626 0.0626 0.0619
free energy = 0.207688166961E+04 energy without entropy= 0.207762864181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 45) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1129172E+01 (-0.9728543E-01)
number of electron 87.9999961 magnetization
augmentation part 1.8525123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
2.5347 1.5032 1.5032 0.8248 0.8248 0.7417 0.7417 0.6436 0.6436 0.4313
0.4313 0.3147 0.3709 0.3709 0.3335 0.3335 0.3465 0.3465 0.3174 0.3174
0.2024 0.2024 0.1896 0.1896 0.1579 0.1579 0.1324 0.1324 0.1156 0.1156
0.1039 0.1039 0.0867 0.0867 0.0824 0.0824 0.0927 0.0723 0.0723 0.0526
0.0626 0.0626 0.0619 0.0803
free energy = 0.207801084138E+04 energy without entropy= 0.207870054376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 46) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1543412E-01 (-0.1587394E-02)
number of electron 87.9999961 magnetization
augmentation part 1.8469049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.7480 0.9672 0.9672 0.6558 0.6558 0.6022 0.6022 0.5068 0.5068 0.4624
0.3877 0.3877 0.2994 0.2994 0.3038 0.1317 0.1317 0.1928 0.1928 0.2083
0.2083 0.1180 0.1180 0.1617 0.0714 0.0714 0.1014 0.1014 0.1157 0.1157
0.0432 0.0498 0.0821 0.0821 0.0967 0.0668 0.0668 0.0784 0.0784 0.0631
free energy = 0.207799540726E+04 energy without entropy= 0.207868449726E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 47) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2156509E+01 (-0.2435883E+00)
number of electron 87.9999969 magnetization
augmentation part 1.3881302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
1.8040 0.9394 0.9394 0.8173 0.8173 0.7296 0.7296 0.5068 0.5068 0.3847
0.3847 0.4121 0.3160 0.3160 0.2994 0.1967 0.1967 0.2518 0.2070 0.2070
0.1440 0.1440 0.1587 0.1587 0.1345 0.1123 0.1123 0.0888 0.0888 0.0434
0.0434 0.0735 0.0735 0.0441 0.0870 0.0870 0.0892 0.0593 0.0593 0.0677
0.0677
free energy = 0.207583889808E+04 energy without entropy= 0.207646280190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 48) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2997612E+00 (-0.2254065E-01)
number of electron 87.9999966 magnetization
augmentation part 1.4637286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
1.8363 0.9524 0.9524 0.9016 0.9016 0.7503 0.7503 0.5021 0.5021 0.3942
0.3942 0.3707 0.2987 0.2987 0.2983 0.2530 0.2530 0.2582 0.2052 0.2052
0.1448 0.1448 0.1662 0.1486 0.1211 0.1211 0.0477 0.0477 0.1234 0.0859
0.0859 0.1059 0.1059 0.0441 0.0777 0.0777 0.0830 0.0830 0.0535 0.0700
0.0700 0.0632
free energy = 0.207613865930E+04 energy without entropy= 0.207685763791E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4612414E+00 (-0.8415884E-01)
number of electron 87.9999964 magnetization
augmentation part 1.7675643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
1.8604 1.0347 1.0347 0.9375 0.9375 0.7143 0.7143 0.5028 0.5028 0.4354
0.4354 0.3542 0.3542 0.3138 0.3138 0.2738 0.2738 0.2489 0.1584 0.1584
0.1682 0.1682 0.1808 0.1808 0.1695 0.1695 0.1190 0.1190 0.0900 0.0900
0.0512 0.0512 0.1193 0.0448 0.0763 0.0763 0.0852 0.0852 0.0544 0.0818
0.0701 0.0701 0.0653
free energy = 0.207659990074E+04 energy without entropy= 0.207747736230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 50) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1239519E+00 (-0.2313715E-01)
number of electron 87.9999969 magnetization
augmentation part 1.9402375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
1.8679 1.0657 1.0657 0.9523 0.9523 0.7016 0.7016 0.5051 0.5051 0.4142
0.4142 0.3061 0.3061 0.3455 0.3455 0.2875 0.2875 0.2626 0.2626 0.2573
0.1829 0.1829 0.1446 0.1446 0.1608 0.1608 0.0139 0.1276 0.1276 0.1171
0.1171 0.0934 0.0934 0.0726 0.0726 0.0945 0.0860 0.0860 0.0436 0.0517
0.0559 0.0559 0.0673 0.0673
free energy = 0.207672385261E+04 energy without entropy= 0.207766821592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 51) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.8336803E-01 (-0.5684565E-02)
number of electron 87.9999970 magnetization
augmentation part 2.0556638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2887
1.3887 0.9766 0.9766 0.5616 0.5616 0.5922 0.5922 0.5353 0.5353 0.4843
0.4843 0.3235 0.3235 0.3870 0.2194 0.2194 0.2098 0.2098 0.1726 0.1726
0.1555 0.1555 0.0997 0.0997 0.1201 0.1201 0.0931 0.0931 0.0496 0.0496
0.0275 0.0275 0.0374 0.0429 0.0671 0.0671 0.0648 0.0648 0.0937 0.0937
free energy = 0.207664048458E+04 energy without entropy= 0.207757490179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 52) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3686040E+00 (-0.1149695E+00)
number of electron 87.9999979 magnetization
augmentation part 2.6236383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2835
1.4142 0.9257 0.9257 0.5974 0.5974 0.5861 0.5861 0.5517 0.5517 0.5056
0.5056 0.4007 0.2829 0.2829 0.1834 0.1834 0.1975 0.1975 0.2070 0.2070
0.0917 0.0917 0.1630 0.1486 0.1486 0.0988 0.0988 0.1121 0.1121 0.0425
0.0425 0.0198 0.0329 0.0426 0.0912 0.0625 0.0625 0.0683 0.0683 0.0711
0.0646
free energy = 0.207700908857E+04 energy without entropy= 0.207775860693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 53) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1681975E+00 (-0.1469624E-01)
number of electron 87.9999978 magnetization
augmentation part 2.6380728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2992
1.4171 0.8666 0.8666 0.6750 0.6750 0.6899 0.6899 0.5416 0.5416 0.5343
0.5343 0.4264 0.4264 0.2823 0.2823 0.2500 0.2500 0.2492 0.2492 0.1851
0.1851 0.1079 0.1079 0.1467 0.1467 0.1216 0.1216 0.1138 0.1138 0.0823
0.0823 0.0488 0.0488 0.0243 0.0318 0.0907 0.0431 0.0451 0.0679 0.0679
0.0685 0.0654
free energy = 0.207717728603E+04 energy without entropy= 0.207787314661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 54) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1264326E-01 (-0.3573051E-02)
number of electron 87.9999978 magnetization
augmentation part 2.6404253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
1.4833 1.0174 1.0174 0.8498 0.8498 0.5916 0.5916 0.5430 0.5430 0.5858
0.5858 0.5033 0.5033 0.2045 0.2045 0.3071 0.3071 0.2442 0.2442 0.1340
0.1340 0.2011 0.2011 0.1683 0.1683 0.1465 0.1465 0.1027 0.1027 0.1121
0.1121 0.0911 0.0911 0.0292 0.0292 0.0444 0.0444 0.0425 0.0562 0.0562
0.0680 0.0680 0.0662
free energy = 0.207718992929E+04 energy without entropy= 0.207790635039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 55) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.2900198E-01 (-0.5077484E-01)
number of electron 87.9999980 magnetization
augmentation part 2.6115713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3289
1.4194 1.4194 1.0845 1.0845 0.5821 0.5821 0.6871 0.6871 0.5360 0.5360
0.5279 0.5279 0.2707 0.2707 0.3954 0.3954 0.3606 0.2697 0.2697 0.2269
0.2269 0.1016 0.1016 0.1738 0.1550 0.1550 0.1583 0.1583 0.0980 0.0980
0.1122 0.1122 0.0932 0.0932 0.0274 0.0274 0.0533 0.0533 0.0680 0.0680
0.0427 0.0485 0.0485 0.0658
free energy = 0.207716092731E+04 energy without entropy= 0.207792069098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 56) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3105537E+00 (-0.1186997E-01)
number of electron 87.9999982 magnetization
augmentation part 2.6526801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
1.4656 1.0068 1.0068 0.7555 0.7555 0.5140 0.5140 0.5181 0.5181 0.3560
0.3560 0.3647 0.3647 0.3416 0.2808 0.2808 0.1215 0.1215 0.2050 0.2050
0.1461 0.1461 0.1579 0.1392 0.0448 0.0448 0.0920 0.0920 0.0310 0.0310
0.0245 0.0274 0.0418 0.1011 0.0975 0.0550 0.0709 0.0709 0.0651 0.0842
free energy = 0.207747148104E+04 energy without entropy= 0.207820910683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 57) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) : 0.6201230E+00 (-0.2160620E-01)
number of electron 87.9999982 magnetization
augmentation part 2.6809248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3036
1.3459 1.3459 0.9350 0.9350 0.6890 0.5119 0.5119 0.5546 0.5546 0.4214
0.4214 0.4688 0.3510 0.3510 0.3273 0.2706 0.2706 0.0961 0.0961 0.2051
0.2051 0.1513 0.1513 0.1620 0.1398 0.0781 0.0781 0.0710 0.0710 0.0180
0.0330 0.0330 0.0303 0.0303 0.0463 0.0983 0.0983 0.0695 0.0695 0.0662
0.0838
free energy = 0.207809160402E+04 energy without entropy= 0.207886628211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 58) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4402963E+00 (-0.1077329E-01)
number of electron 87.9999981 magnetization
augmentation part 2.6610704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
1.5863 1.5863 0.9429 0.9429 0.4580 0.6282 0.6282 0.4238 0.4238 0.4899
0.4899 0.4729 0.3891 0.3891 0.3293 0.3293 0.2728 0.2728 0.0707 0.2076
0.1954 0.1954 0.1221 0.1221 0.1625 0.1134 0.1134 0.0811 0.0811 0.0151
0.0669 0.0669 0.0240 0.0315 0.0368 0.0368 0.0453 0.0988 0.0582 0.0657
0.0723 0.0844
free energy = 0.207765130768E+04 energy without entropy= 0.207839884673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 59) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4463260E-01 (-0.2568016E-02)
number of electron 87.9999981 magnetization
augmentation part 2.6518845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3249
1.5685 1.5685 0.9804 0.9804 0.5610 0.5610 0.5463 0.5463 0.3800 0.3800
0.5274 0.5274 0.4590 0.4590 0.4648 0.3953 0.3953 0.2690 0.2690 0.0771
0.0771 0.2076 0.1917 0.1917 0.1369 0.1369 0.1540 0.0896 0.0896 0.0988
0.0988 0.0635 0.0635 0.0183 0.0248 0.0248 0.0326 0.0326 0.0783 0.0732
0.0492 0.0609 0.0609
free energy = 0.207769594029E+04 energy without entropy= 0.207843725614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 60) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2735535E+00 (-0.1152344E-01)
number of electron 87.9999984 magnetization
augmentation part 2.7299737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
1.5727 1.5727 0.8568 0.8568 0.7945 0.7945 0.6493 0.6493 0.6068 0.3715
0.3715 0.4491 0.4491 0.4162 0.4162 0.3973 0.3973 0.1290 0.1290 0.2729
0.2729 0.2105 0.1923 0.1923 0.1325 0.1325 0.1550 0.0079 0.1029 0.0807
0.0807 0.0647 0.0647 0.0213 0.0283 0.0283 0.0936 0.0712 0.0712 0.0727
0.0727 0.0598 0.0441 0.0365
free energy = 0.207796949382E+04 energy without entropy= 0.207874813770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 61) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1973495E-01 (-0.1165228E-03)
number of electron 87.9999984 magnetization
augmentation part 2.7271582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
1.7898 1.2484 0.8518 0.5355 0.5355 0.6690 0.6690 0.4848 0.4848 0.4955
0.4955 0.4361 0.4361 0.2675 0.2675 0.1074 0.1074 0.2125 0.2125 0.1882
0.1882 0.1082 0.1082 0.1285 0.1130 0.1130 0.0917 0.0614 0.0614 0.0153
0.0273 0.0273 0.0234 0.0267 0.0639 0.0639 0.0488 0.0488 0.0600 0.0600
free energy = 0.207798922878E+04 energy without entropy= 0.207876816300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 62) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4896047E+00 (-0.1433746E+00)
number of electron 87.9999983 magnetization
augmentation part 3.2551949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2981
1.6873 1.6873 1.0383 0.5848 0.5848 0.6006 0.4153 0.4153 0.4451 0.4451
0.4681 0.4681 0.3142 0.3142 0.1323 0.1323 0.1747 0.1747 0.2299 0.1859
0.1859 0.1971 0.1793 0.1392 0.1392 0.0977 0.0977 0.0944 0.0622 0.0622
0.0294 0.0294 0.0187 0.0242 0.0242 0.0622 0.0622 0.0685 0.0481 0.0481
0.0543
free energy = 0.207847883352E+04 energy without entropy= 0.207921050166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 63) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1815602E+00 (-0.1202622E-01)
number of electron 87.9999983 magnetization
augmentation part 3.2911860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.7459 1.7459 0.9876 0.8176 0.8176 0.5288 0.5288 0.5538 0.4385 0.4385
0.2911 0.2911 0.4160 0.4160 0.2940 0.2940 0.2812 0.2812 0.1013 0.1013
0.1795 0.1795 0.1785 0.0284 0.1005 0.1005 0.1225 0.1225 0.0052 0.0953
0.0627 0.0627 0.0214 0.0235 0.0347 0.0347 0.0611 0.0611 0.0733 0.0498
0.0498 0.0656
free energy = 0.207866039370E+04 energy without entropy= 0.207936443366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 64) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1284199E+00 (-0.7196936E-02)
number of electron 87.9999981 magnetization
augmentation part 3.3341627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3145
1.8771 1.8771 0.7878 0.7878 0.8877 0.6211 0.4019 0.4019 0.4319 0.4319
0.4194 0.4194 0.4219 0.4219 0.2131 0.2859 0.2859 0.2839 0.2839 0.1948
0.1948 0.0834 0.0834 0.1792 0.1505 0.1505 0.1009 0.1009 0.0165 0.0165
0.0947 0.0947 0.0647 0.0647 0.0229 0.0235 0.0320 0.0320 0.0613 0.0613
0.0561 0.0561 0.0448
free energy = 0.207878881358E+04 energy without entropy= 0.207946871191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 65) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1668885E-01 (-0.2273982E-03)
number of electron 87.9999981 magnetization
augmentation part 3.3322896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
1.9141 1.9141 0.7558 0.7558 0.8509 0.7110 0.7110 0.6245 0.4344 0.4344
0.4773 0.4773 0.4125 0.4125 0.2194 0.2194 0.1476 0.2987 0.2987 0.2856
0.2856 0.0832 0.1509 0.1509 0.1601 0.1601 0.1613 0.1071 0.1071 0.1063
0.0982 0.0654 0.0654 0.0199 0.0199 0.0235 0.0301 0.0301 0.0591 0.0591
0.0490 0.0490 0.0594 0.0572
free energy = 0.207880550243E+04 energy without entropy= 0.207948876665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 66) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4465508E-02 (-0.5923802E-03)
number of electron 87.9999980 magnetization
augmentation part 3.3420590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.8612 1.6537 1.2323 1.2323 0.5400 0.6710 0.4376 0.4376 0.4720 0.3892
0.3892 0.3336 0.3336 0.2267 0.2267 0.1221 0.1922 0.0598 0.0811 0.0811
0.1469 0.1469 0.1474 0.1245 0.1245 0.1164 0.0337 0.0337 0.0656 0.0656
0.0823 0.0602 0.0602 0.0694 0.0208 0.0208 0.0462 0.0462 0.0363 0.0403
free energy = 0.207880103692E+04 energy without entropy= 0.207948115499E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 67) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3623834E-02 (-0.4424951E-01)
number of electron 87.9999986 magnetization
augmentation part 3.2033049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
1.8219 1.8219 1.2864 1.2864 0.7737 0.7143 0.7143 0.4375 0.4375 0.4568
0.3717 0.3717 0.3332 0.3332 0.1253 0.2149 0.2149 0.1745 0.1745 0.1987
0.0548 0.1104 0.1104 0.1254 0.1254 0.1163 0.0271 0.0271 0.0477 0.0477
0.0629 0.0629 0.0795 0.0678 0.0601 0.0197 0.0252 0.0252 0.0422 0.0422
0.0384
free energy = 0.207879741309E+04 energy without entropy= 0.207954976672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 68) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2300160E+00 (-0.1526068E-01)
number of electron 87.9999986 magnetization
augmentation part 3.0285976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3467
1.7444 1.7444 1.5372 1.5372 0.7301 0.7196 0.7196 0.5253 0.5253 0.4353
0.4353 0.4814 0.3145 0.3145 0.3341 0.3341 0.1350 0.1350 0.2050 0.1413
0.1413 0.1606 0.1218 0.1218 0.1274 0.1187 0.0415 0.0415 0.0310 0.0310
0.0542 0.0542 0.0751 0.0751 0.0675 0.0200 0.0241 0.0426 0.0426 0.0348
0.0428 0.0428
free energy = 0.207902742913E+04 energy without entropy= 0.207989929142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 69) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7332990E-01 (-0.1530665E-01)
number of electron 87.9999985 magnetization
augmentation part 2.9325104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3721
2.0201 2.0201 1.7126 1.0479 0.9410 0.9410 0.7316 0.6758 0.6758 0.4863
0.4863 0.5051 0.3965 0.3376 0.3376 0.2813 0.1913 0.1913 0.1200 0.1200
0.2216 0.2216 0.1973 0.1231 0.1101 0.1101 0.1003 0.0454 0.0454 0.0193
0.0193 0.0547 0.0547 0.0744 0.0744 0.0620 0.0198 0.0254 0.0443 0.0443
0.0350 0.0397 0.0397
free energy = 0.207910075903E+04 energy without entropy= 0.208000834727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 70) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.7925498E-01 (-0.4632836E-02)
number of electron 87.9999986 magnetization
augmentation part 2.8629802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
2.2283 1.5749 1.5749 1.0997 1.0997 0.9420 0.9420 0.6987 0.5509 0.5509
0.4570 0.4570 0.3863 0.3165 0.3165 0.3335 0.2002 0.2002 0.2705 0.1483
0.1483 0.2097 0.2097 0.2035 0.1279 0.1079 0.1079 0.0171 0.0171 0.0509
0.0509 0.0972 0.0742 0.0742 0.0536 0.0536 0.0610 0.0193 0.0301 0.0301
0.0274 0.0463 0.0463 0.0417
free energy = 0.207918001401E+04 energy without entropy= 0.208009571414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 71) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1053248E-01 (-0.1711046E-02)
number of electron 87.9999986 magnetization
augmentation part 2.8415585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
2.9775 1.4315 0.8020 0.9634 0.9634 0.8127 0.5985 0.5985 0.5969 0.3720
0.3720 0.2421 0.2421 0.2688 0.2688 0.2951 0.2126 0.2126 0.2000 0.0803
0.1288 0.1288 0.1240 0.1240 0.0961 0.0961 0.0071 0.0675 0.0675 0.0055
0.0727 0.0249 0.0249 0.0332 0.0332 0.0237 0.0516 0.0516 0.0464 0.0464
free energy = 0.207916948153E+04 energy without entropy= 0.208011376298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 72) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5509081E-01 (-0.3900154E-02)
number of electron 87.9999985 magnetization
augmentation part 2.9366018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
2.9189 1.3821 1.0460 1.0460 0.7759 0.6988 0.6519 0.5975 0.5975 0.3909
0.3909 0.2782 0.2782 0.3476 0.3476 0.2792 0.2792 0.0811 0.2069 0.1624
0.1624 0.1163 0.1163 0.1685 0.1001 0.1001 0.0049 0.0049 0.0560 0.0560
0.0724 0.0693 0.0241 0.0241 0.0237 0.0355 0.0355 0.0517 0.0517 0.0435
0.0435
free energy = 0.207922457234E+04 energy without entropy= 0.208013353210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 73) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.3106253E-01 (-0.1206759E-02)
number of electron 87.9999986 magnetization
augmentation part 2.9137505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
3.0767 1.5690 0.8653 0.9419 0.9419 0.9001 0.6375 0.6375 0.5376 0.5376
0.6806 0.6169 0.3458 0.3458 0.2788 0.2561 0.2561 0.2363 0.2363 0.1025
0.1025 0.1348 0.1348 0.1521 0.0580 0.0580 0.0244 0.0981 0.0981 0.0600
0.0600 0.0675 0.0186 0.0186 0.0093 0.0552 0.0552 0.0272 0.0272 0.0418
0.0418 0.0234
free energy = 0.207925563487E+04 energy without entropy= 0.208017059239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 74) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1902805E-01 (-0.1040633E-03)
number of electron 87.9999986 magnetization
augmentation part 2.9161852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3830
3.1969 1.5900 1.0766 1.0766 0.7003 0.7003 0.9329 0.7292 0.7292 0.6084
0.6084 0.4984 0.4984 0.4087 0.2559 0.2559 0.2898 0.2898 0.2769 0.2769
0.0820 0.1471 0.1471 0.1433 0.0433 0.1202 0.1070 0.0046 0.0554 0.0554
0.0644 0.0644 0.0679 0.0657 0.0410 0.0410 0.0249 0.0249 0.0290 0.0290
0.0237 0.0447 0.0447
free energy = 0.207923660682E+04 energy without entropy= 0.208015623355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 75) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9631962E-02 (-0.8709228E-05)
number of electron 87.9999986 magnetization
augmentation part 2.9153640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3731
2.6162 1.2023 1.2023 1.2453 1.1294 1.1294 0.6834 0.6834 0.6969 0.6133
0.4816 0.4816 0.3800 0.3800 0.3465 0.3465 0.3201 0.3201 0.1502 0.1502
0.2094 0.2094 0.1783 0.1783 0.1065 0.1065 0.1086 0.0178 0.0437 0.0437
0.0752 0.0752 0.0759 0.0599 0.0599 0.0596 0.0596 0.0096 0.0403 0.0328
0.0328 0.0252 0.0252 0.0240
free energy = 0.207924623878E+04 energy without entropy= 0.208016528392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1161583E-02 (-0.5955949E-06)
number of electron 87.9999986 magnetization
augmentation part 2.9148814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3473
2.4901 1.5681 0.9093 0.8763 0.8763 0.7050 0.7050 0.6621 0.5798 0.5798
0.5094 0.3476 0.3476 0.3265 0.3265 0.2418 0.2418 0.1999 0.1999 0.1252
0.1252 0.0555 0.0555 0.0582 0.0582 0.0755 0.0755 0.0824 0.0697 0.0697
0.0116 0.0245 0.0298 0.0298 0.0285 0.0391 0.0391 0.0511 0.0511 0.0458
free energy = 0.207924507720E+04 energy without entropy= 0.208016442642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 77) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1050174E+01 (-0.2356474E+00)
number of electron 87.9999972 magnetization
augmentation part 1.9385943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.2828 1.7851 1.1325 1.1325 0.6994 0.6994 0.7344 0.7344 0.5596 0.5596
0.6136 0.4436 0.4436 0.3340 0.2274 0.2274 0.2228 0.2228 0.2407 0.1443
0.1443 0.1131 0.1131 0.0542 0.0542 0.0517 0.0517 0.0749 0.0749 0.0817
0.0104 0.0203 0.0617 0.0617 0.0287 0.0309 0.0309 0.0399 0.0399 0.0511
0.0511
free energy = 0.207819490272E+04 energy without entropy= 0.207910899018E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 78) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1004559E+01 (-0.2157133E+00)
number of electron 87.9999991 magnetization
augmentation part 2.4613311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3582
2.2837 1.8010 0.9871 0.9871 0.9162 0.7069 0.7069 0.6326 0.6326 0.6740
0.6023 0.4217 0.4217 0.4958 0.2427 0.2427 0.2870 0.2404 0.1967 0.1967
0.1693 0.1177 0.1177 0.0833 0.0833 0.0570 0.0570 0.0744 0.0744 0.0780
0.0780 0.0194 0.0194 0.0594 0.0594 0.0167 0.0196 0.0360 0.0360 0.0276
0.0363 0.0497
free energy = 0.207919946157E+04 energy without entropy= 0.208017073977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 79) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1050479E+00 (-0.1447133E-01)
number of electron 87.9999988 magnetization
augmentation part 2.6793884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.4656 1.7403 1.1200 1.1200 1.0541 0.9595 0.7640 0.7640 0.6360 0.6360
0.5954 0.5954 0.4572 0.4572 0.4551 0.3207 0.2731 0.2731 0.2284 0.1664
0.1664 0.1660 0.0875 0.0875 0.1117 0.1117 0.0558 0.0558 0.0747 0.0747
0.0808 0.0121 0.0121 0.0594 0.0594 0.0484 0.0484 0.0183 0.0372 0.0372
0.0274 0.0274 0.0319
free energy = 0.207930450946E+04 energy without entropy= 0.208020599356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 80) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2093370E+00 (-0.2374039E-01)
number of electron 87.9999988 magnetization
augmentation part 2.7619482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
2.5968 2.0775 1.3704 1.0150 1.0150 0.9756 0.7851 0.7851 0.6028 0.6028
0.6176 0.6008 0.6008 0.4256 0.4256 0.3169 0.3169 0.3393 0.2573 0.2319
0.1630 0.1630 0.1535 0.1535 0.1224 0.0498 0.0498 0.0767 0.0767 0.0881
0.0047 0.0620 0.0620 0.0646 0.0646 0.0455 0.0455 0.0192 0.0226 0.0354
0.0354 0.0449 0.0324 0.0307
free energy = 0.207951384645E+04 energy without entropy= 0.208049480281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 81) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8401692E-01 (-0.1985099E-01)
number of electron 87.9999979 magnetization
augmentation part 2.7586658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
2.4592 1.4539 1.1284 0.7755 0.7755 0.8810 0.8276 0.6127 0.6127 0.4649
0.4649 0.4086 0.4086 0.3836 0.2823 0.2823 0.1921 0.1220 0.1220 0.1300
0.1300 0.1297 0.0484 0.0484 0.0671 0.0671 0.0939 0.0018 0.0666 0.0666
0.0732 0.0703 0.0552 0.0203 0.0232 0.0457 0.0393 0.0362 0.0362 0.0312
free energy = 0.207959786337E+04 energy without entropy= 0.208063035317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 82) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.6308257E-01 (-0.1246551E-01)
number of electron 87.9999974 magnetization
augmentation part 2.8037395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3518
2.4310 1.4518 0.7518 0.7518 1.0200 0.9604 0.7987 0.7987 0.6658 0.5256
0.5256 0.3288 0.3288 0.4157 0.4157 0.3578 0.1917 0.1917 0.1204 0.1204
0.1325 0.1325 0.1312 0.0473 0.0473 0.0017 0.0695 0.0695 0.0869 0.0752
0.0693 0.0693 0.0193 0.0231 0.0305 0.0324 0.0324 0.0430 0.0508 0.0508
0.0572
free energy = 0.207953478080E+04 energy without entropy= 0.208058144822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 83) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2814307E-02 (-0.7563050E-02)
number of electron 87.9999979 magnetization
augmentation part 2.8104211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
2.5286 1.5274 1.2114 0.9179 0.7694 0.7694 0.8268 0.8268 0.6804 0.4486
0.4486 0.4901 0.4901 0.4656 0.4656 0.2925 0.2925 0.1214 0.1214 0.1937
0.1569 0.1569 0.1407 0.0392 0.0392 0.1047 0.0670 0.0670 0.0018 0.0869
0.0809 0.0688 0.0608 0.0608 0.0182 0.0457 0.0457 0.0475 0.0221 0.0317
0.0317 0.0300
free energy = 0.207953759511E+04 energy without entropy= 0.208056075604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 84) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.8387185E-01 (-0.1121175E-01)
number of electron 87.9999983 magnetization
augmentation part 2.7595835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
2.7088 1.6921 1.1733 0.7946 0.7946 0.9026 0.8379 0.8379 0.6994 0.6994
0.6509 0.4787 0.4177 0.4177 0.4034 0.2722 0.2722 0.1594 0.1594 0.2235
0.2235 0.1540 0.1540 0.1531 0.1231 0.0277 0.0277 0.0027 0.0879 0.0640
0.0640 0.0744 0.0711 0.0174 0.0215 0.0554 0.0554 0.0524 0.0326 0.0326
0.0433 0.0399 0.0354
free energy = 0.207945372325E+04 energy without entropy= 0.208044706298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 85) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.4015305E-01 (-0.4117059E-02)
number of electron 87.9999984 magnetization
augmentation part 2.6984880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3920
2.6803 1.8214 1.1723 0.8819 0.8819 0.9555 0.9079 0.9079 0.6737 0.6737
0.4494 0.4494 0.6152 0.6152 0.4154 0.3964 0.3964 0.2731 0.2731 0.1737
0.1737 0.1518 0.1518 0.1234 0.1234 0.0389 0.0389 0.0627 0.0627 0.0939
0.0001 0.0827 0.0747 0.0616 0.0616 0.0197 0.0197 0.0582 0.0529 0.0437
0.0421 0.0328 0.0328 0.0307
free energy = 0.207941357020E+04 energy without entropy= 0.208039817505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 86) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1709360E-01 (-0.1305422E-02)
number of electron 87.9999983 magnetization
augmentation part 2.6235120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
2.5110 1.8403 1.0232 0.8524 0.8524 0.8998 0.8998 0.6731 0.4693 0.4693
0.4615 0.4615 0.3735 0.2585 0.2585 0.2801 0.2801 0.1639 0.1639 0.1528
0.1528 0.1523 0.1193 0.0566 0.0566 0.0087 0.0083 0.0083 0.0908 0.0173
0.0281 0.0281 0.0363 0.0363 0.0686 0.0686 0.0614 0.0614 0.0526 0.0543
free energy = 0.207943066380E+04 energy without entropy= 0.208043205851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 87) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2687793E+00 (-0.3547696E-01)
number of electron 87.9999987 magnetization
augmentation part 2.3205614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3609
1.9788 1.9788 0.9455 0.9455 0.9852 0.9852 0.8575 0.8575 0.6301 0.6301
0.3379 0.3379 0.3676 0.3676 0.3061 0.3061 0.2663 0.1544 0.1544 0.1580
0.1458 0.1458 0.0672 0.0672 0.0197 0.0979 0.0979 0.0093 0.0093 0.0894
0.0176 0.0688 0.0688 0.0242 0.0275 0.0374 0.0374 0.0629 0.0497 0.0497
0.0542
free energy = 0.207916188446E+04 energy without entropy= 0.208012498972E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 88) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2471400E+00 (-0.9047101E-02)
number of electron 87.9999984 magnetization
augmentation part 2.5091357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
1.9115 1.9115 1.1248 1.1248 1.1250 0.8115 0.8115 0.7977 0.4494 0.4494
0.6191 0.5408 0.5408 0.5514 0.2812 0.2812 0.2956 0.2021 0.2021 0.1527
0.1527 0.1483 0.0170 0.0758 0.0758 0.0089 0.0089 0.0925 0.0925 0.0172
0.0250 0.0414 0.0414 0.0798 0.0798 0.0366 0.0366 0.0582 0.0582 0.0502
0.0658 0.0658
free energy = 0.207940902450E+04 energy without entropy= 0.208039050287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 89) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1025840E+00 (-0.7059397E-02)
number of electron 87.9999981 magnetization
augmentation part 2.5932982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3898
1.9048 1.9048 1.2267 1.2267 1.0253 1.0253 0.7804 0.7804 0.7548 0.6655
0.6655 0.6950 0.5439 0.4392 0.4392 0.2759 0.2759 0.2288 0.2061 0.2061
0.1631 0.1631 0.0413 0.1481 0.0739 0.0739 0.0100 0.0100 0.0803 0.0803
0.0848 0.0815 0.0172 0.0681 0.0681 0.0251 0.0287 0.0381 0.0381 0.0590
0.0503 0.0503 0.0392
free energy = 0.207951160845E+04 energy without entropy= 0.208051299180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 90) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1540498E-01 (-0.5028976E-02)
number of electron 87.9999977 magnetization
augmentation part 2.6105106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
1.7314 1.7314 1.7727 1.2197 1.2197 0.7847 0.7847 0.8627 0.8627 0.4957
0.4957 0.7592 0.6180 0.6180 0.5267 0.5267 0.2764 0.2649 0.2649 0.1927
0.1780 0.1780 0.1468 0.0683 0.0683 0.0160 0.0824 0.0824 0.0349 0.0349
0.0828 0.0828 0.0176 0.0176 0.0296 0.0296 0.0245 0.0392 0.0458 0.0505
0.0505 0.0766 0.0637 0.0684
free energy = 0.207952701344E+04 energy without entropy= 0.208056320541E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 91) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2733563E-01 (-0.2553978E-03)
number of electron 87.9999978 magnetization
augmentation part 2.6224459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3457
1.9767 1.4581 1.1651 1.1651 0.9145 0.9145 0.8723 0.5835 0.5835 0.3052
0.3052 0.4091 0.4091 0.3993 0.3306 0.1213 0.1213 0.1626 0.1626 0.2078
0.1939 0.0323 0.1642 0.0099 0.0113 0.0370 0.0370 0.0893 0.0893 0.0241
0.0870 0.0319 0.0696 0.0696 0.0405 0.0405 0.0653 0.0511 0.0576 0.0576
free energy = 0.207949967780E+04 energy without entropy= 0.208052948580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 92) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6792955E-01 (-0.1255759E+00)
number of electron 87.9999966 magnetization
augmentation part 2.8742383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3395
1.3566 1.3566 1.3713 1.1520 0.9376 0.9376 0.7287 0.7287 0.5870 0.5870
0.3666 0.3666 0.3918 0.3918 0.3821 0.2257 0.2257 0.2422 0.1970 0.1970
0.1636 0.0366 0.0538 0.0538 0.0906 0.0906 0.0103 0.0424 0.0424 0.0188
0.0237 0.0291 0.0822 0.0686 0.0686 0.0376 0.0667 0.0576 0.0576 0.0511
0.0442
free energy = 0.207943174825E+04 energy without entropy= 0.208040964521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 93) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2013930E+00 (-0.3933919E-01)
number of electron 87.9999979 magnetization
augmentation part 2.8690698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3556
1.4541 1.4541 1.4138 1.1495 0.9183 0.9183 0.9337 0.7231 0.7231 0.6854
0.5501 0.5501 0.3724 0.3724 0.2585 0.2585 0.2412 0.2412 0.2240 0.2240
0.1552 0.0438 0.0438 0.0199 0.1084 0.1084 0.0108 0.0853 0.0591 0.0591
0.0740 0.0654 0.0654 0.0173 0.0245 0.0671 0.0311 0.0339 0.0529 0.0529
0.0435 0.0495
free energy = 0.207963314127E+04 energy without entropy= 0.208058917347E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 94) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1080202E+00 (-0.7824396E-02)
number of electron 87.9999978 magnetization
augmentation part 2.8013626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
1.4166 1.3206 1.3206 1.2898 1.2898 0.8872 0.8253 0.8253 0.7492 0.7492
0.4747 0.4747 0.5865 0.5865 0.3970 0.3970 0.3143 0.2370 0.2370 0.2202
0.2202 0.1560 0.0562 0.0562 0.0059 0.0950 0.0950 0.0140 0.0140 0.0552
0.0552 0.0843 0.0248 0.0310 0.0336 0.0720 0.0625 0.0625 0.0656 0.0440
0.0542 0.0542 0.0501
free energy = 0.207952512110E+04 energy without entropy= 0.208052535032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 95) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9389142E-02 (-0.1479406E-02)
number of electron 87.9999973 magnetization
augmentation part 2.6912172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
1.4329 1.3822 1.3822 1.2766 1.2766 1.0291 0.8533 0.8533 0.8122 0.8122
0.5154 0.5154 0.5897 0.5897 0.4423 0.3955 0.2744 0.2744 0.2996 0.1042
0.1042 0.2222 0.1798 0.1798 0.1647 0.0207 0.0946 0.0119 0.0235 0.0235
0.0881 0.0225 0.0267 0.0711 0.0666 0.0666 0.0624 0.0624 0.0383 0.0383
0.0495 0.0495 0.0430 0.0476
free energy = 0.207953451025E+04 energy without entropy= 0.208057885630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 96) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2336867E-01 (-0.1283763E-02)
number of electron 87.9999974 magnetization
augmentation part 2.7334017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3271
1.5613 1.4669 1.4669 1.0460 0.7673 0.7673 0.6064 0.6064 0.5503 0.3954
0.3954 0.4357 0.3452 0.3092 0.3092 0.2206 0.2206 0.1170 0.1170 0.1972
0.1402 0.0899 0.0899 0.1107 0.1107 0.0007 0.0807 0.0807 0.0049 0.0125
0.0647 0.0647 0.0255 0.0317 0.0345 0.0345 0.0458 0.0458 0.0595 0.0557
free energy = 0.207955787892E+04 energy without entropy= 0.208059045369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 97) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.1333417E-03 (-0.1840158E-02)
number of electron 87.9999974 magnetization
augmentation part 2.8155186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
1.6705 1.6705 1.4444 1.0196 0.8810 0.7813 0.6135 0.5511 0.5511 0.3901
0.3901 0.4228 0.4228 0.4216 0.3289 0.2293 0.2115 0.2115 0.1253 0.1253
0.1741 0.1470 0.0845 0.0845 0.0041 0.0988 0.0896 0.0754 0.0754 0.0075
0.0124 0.0789 0.0677 0.0254 0.0320 0.0320 0.0318 0.0566 0.0505 0.0505
0.0458
free energy = 0.207955774558E+04 energy without entropy= 0.208056841824E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 98) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1546291E-01 (-0.1104889E-02)
number of electron 87.9999975 magnetization
augmentation part 2.7659765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3520
1.6302 1.6302 1.4797 1.0140 1.0140 0.9924 0.7522 0.6174 0.3814 0.3814
0.5180 0.4277 0.4277 0.4740 0.3730 0.3730 0.2880 0.1680 0.1680 0.2145
0.1901 0.1901 0.0813 0.0813 0.1066 0.1066 0.0062 0.0062 0.0876 0.0803
0.0701 0.0701 0.0133 0.0518 0.0518 0.0192 0.0293 0.0321 0.0321 0.0569
0.0443 0.0510
free energy = 0.207954228266E+04 energy without entropy= 0.208056484818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 99) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7569566E-04 (-0.2663867E-03)
number of electron 87.9999974 magnetization
augmentation part 2.7552966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
1.6446 1.6446 1.5356 1.1949 1.1949 1.0139 1.0139 0.7036 0.6526 0.4130
0.4130 0.5110 0.4761 0.3877 0.3877 0.3736 0.3736 0.3078 0.2367 0.1024
0.1024 0.1478 0.1478 0.1655 0.1655 0.1162 0.0809 0.0809 0.0000 0.0065
0.0886 0.0131 0.0800 0.0691 0.0691 0.0285 0.0285 0.0321 0.0325 0.0590
0.0475 0.0475 0.0544
free energy = 0.207954220697E+04 energy without entropy= 0.208057544556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 100) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2308497E-02 (-0.2625138E-03)
number of electron 87.9999975 magnetization
augmentation part 2.7410733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3974
2.0470 1.5425 1.4511 1.2279 1.2279 0.9852 0.9852 0.7703 0.7703 0.5045
0.5045 0.6201 0.5217 0.4791 0.4283 0.4283 0.3707 0.3707 0.2798 0.1265
0.1265 0.2205 0.1728 0.1728 0.1571 0.1060 0.1060 0.0005 0.0095 0.0095
0.0898 0.0834 0.0807 0.0659 0.0659 0.0678 0.0244 0.0244 0.0270 0.0330
0.0446 0.0446 0.0582 0.0544
free energy = 0.207953989847E+04 energy without entropy= 0.208057990328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 101) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2637110E-03 (-0.9298337E-04)
number of electron 87.9999975 magnetization
augmentation part 2.7357794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3556
1.5443 1.4497 1.4497 1.0261 0.9659 0.9659 0.8058 0.6576 0.6422 0.5365
0.5365 0.4775 0.4222 0.2321 0.2321 0.2710 0.2710 0.2021 0.2021 0.2104
0.1721 0.0141 0.1091 0.1091 0.0064 0.0912 0.0239 0.0239 0.0241 0.0241
0.0318 0.0318 0.0561 0.0561 0.0645 0.0645 0.0695 0.0511 0.0511 0.0476
free energy = 0.207953963476E+04 energy without entropy= 0.208058472025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 102) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.4035194E-02 (-0.5115637E-02)
number of electron 87.9999975 magnetization
augmentation part 2.8636618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
1.6883 1.5314 1.5314 1.0753 1.0753 1.0780 0.6621 0.6621 0.7011 0.6419
0.6419 0.5006 0.4205 0.3698 0.2278 0.2278 0.2669 0.2669 0.2179 0.1919
0.1919 0.1329 0.0042 0.0042 0.0207 0.0207 0.0887 0.0887 0.0967 0.0227
0.0262 0.0324 0.0490 0.0490 0.0671 0.0570 0.0570 0.0611 0.0611 0.0472
0.0472
free energy = 0.207953559957E+04 energy without entropy= 0.208050416122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 103) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.5522438E-02 (-0.1575087E-02)
number of electron 87.9999977 magnetization
augmentation part 2.8841752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3724
1.7997 1.3847 1.3847 1.1530 1.1530 1.1482 0.6859 0.6859 0.6842 0.6842
0.6245 0.5005 0.4347 0.4347 0.3117 0.2758 0.2758 0.2031 0.2031 0.2109
0.1885 0.1232 0.1232 0.1357 0.0321 0.0321 0.0999 0.0837 0.0101 0.0164
0.0316 0.0316 0.0235 0.0309 0.0632 0.0632 0.0436 0.0436 0.0436 0.0573
0.0547 0.0717
free energy = 0.207954112200E+04 energy without entropy= 0.208050439249E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 104) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2042873E-01 (-0.4637602E-02)
number of electron 87.9999973 magnetization
augmentation part 2.8669039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
1.8178 1.3673 1.3673 1.2536 1.1794 1.1794 0.7420 0.7420 0.6937 0.6937
0.5805 0.5805 0.4073 0.4073 0.4417 0.3954 0.2665 0.2665 0.1516 0.1516
0.2201 0.1944 0.1504 0.1504 0.0388 0.0388 0.0967 0.0141 0.0141 0.0528
0.0528 0.0812 0.0709 0.0709 0.0230 0.0608 0.0608 0.0302 0.0385 0.0385
0.0457 0.0457 0.0508
free energy = 0.207956155073E+04 energy without entropy= 0.208056019562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 105) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1018197E-01 (-0.2579276E-03)
number of electron 87.9999973 magnetization
augmentation part 2.8708053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4056
1.6252 1.6252 1.6414 1.4187 1.1943 1.0911 1.0911 0.7746 0.7746 0.6449
0.6449 0.5227 0.5227 0.4288 0.4288 0.4189 0.4070 0.2336 0.2336 0.2540
0.2540 0.2223 0.1939 0.1297 0.1297 0.0276 0.0276 0.0987 0.0987 0.0131
0.0131 0.0450 0.0450 0.0782 0.0251 0.0324 0.0324 0.0651 0.0651 0.0465
0.0465 0.0503 0.0665 0.0625
free energy = 0.207955136876E+04 energy without entropy= 0.208055288269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 106) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4375137E-02 (-0.1084779E-03)
number of electron 87.9999972 magnetization
augmentation part 2.8474446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3661
1.8946 1.3530 1.3530 1.1127 1.0257 1.0257 0.6593 0.6593 0.5269 0.5269
0.3526 0.3526 0.4534 0.4108 0.3809 0.3809 0.3406 0.2820 0.2223 0.1525
0.1525 0.1049 0.1049 0.0942 0.0106 0.0106 0.0778 0.0778 0.0627 0.0627
0.0204 0.0257 0.0291 0.0291 0.0618 0.0594 0.0594 0.0430 0.0430 0.0493
free energy = 0.207954699362E+04 energy without entropy= 0.208056000011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 107) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4050406E-02 (-0.8212863E-03)
number of electron 87.9999973 magnetization
augmentation part 2.8721899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3715
1.9039 1.3650 1.3650 1.0987 1.0335 1.0335 0.6566 0.6566 0.6611 0.5425
0.5425 0.4491 0.4491 0.4526 0.3524 0.3524 0.3159 0.2705 0.2358 0.2126
0.1586 0.1076 0.1076 0.0109 0.0109 0.0925 0.0925 0.0681 0.0681 0.0801
0.0190 0.0290 0.0290 0.0276 0.0649 0.0649 0.0547 0.0547 0.0423 0.0423
0.0553
free energy = 0.207954294321E+04 energy without entropy= 0.208055293567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 108) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.7925630E-02 (-0.8493359E-03)
number of electron 87.9999971 magnetization
augmentation part 2.8616072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
2.0011 1.4404 1.4404 1.2568 1.0560 0.9996 0.9996 0.6680 0.6680 0.5556
0.5556 0.5277 0.4319 0.4319 0.3039 0.3039 0.3812 0.2726 0.2726 0.2377
0.1963 0.1377 0.1377 0.1240 0.0151 0.0151 0.0899 0.0899 0.0682 0.0682
0.0734 0.0704 0.0181 0.0278 0.0278 0.0625 0.0507 0.0507 0.0538 0.0432
0.0432 0.0213
free energy = 0.207953501758E+04 energy without entropy= 0.208055164122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 109) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2898562E-03 (-0.1541767E-03)
number of electron 87.9999972 magnetization
augmentation part 2.8630557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
2.0000 1.4272 1.4272 1.4311 1.0718 0.9156 0.9156 0.8990 0.8990 0.5825
0.5825 0.3516 0.3516 0.4837 0.4259 0.4259 0.4156 0.3515 0.2651 0.2651
0.2466 0.2069 0.1404 0.1404 0.0136 0.0136 0.1070 0.0723 0.0723 0.0875
0.0822 0.0822 0.0194 0.0194 0.0285 0.0285 0.0428 0.0428 0.0510 0.0555
0.0555 0.0666 0.0610
free energy = 0.207953472773E+04 energy without entropy= 0.208055302270E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 110) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9595072E-03 (-0.8762764E-03)
number of electron 87.9999974 magnetization
augmentation part 2.8762198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4249
2.2749 1.8357 1.4311 1.2640 1.2640 1.1716 1.1716 0.8575 0.8575 0.5842
0.5842 0.5228 0.4774 0.4274 0.4274 0.4287 0.3482 0.2462 0.2462 0.2611
0.2611 0.2497 0.1749 0.1749 0.1536 0.0114 0.0114 0.0871 0.0871 0.0880
0.0880 0.0740 0.0740 0.0230 0.0230 0.0285 0.0285 0.0704 0.0432 0.0432
0.0511 0.0511 0.0584 0.0584
free energy = 0.207953568723E+04 energy without entropy= 0.208054680884E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 111) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1020993E-01 (-0.3814141E-03)
number of electron 87.9999974 magnetization
augmentation part 2.8940962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
1.7723 1.7723 1.3886 1.2111 0.9907 0.7095 0.7095 0.6303 0.6303 0.5255
0.5255 0.4472 0.4472 0.4197 0.3683 0.3180 0.2572 0.2250 0.2250 0.1750
0.1750 0.1064 0.1064 0.0948 0.0948 0.0328 0.0328 0.0129 0.0262 0.0262
0.0532 0.0532 0.0373 0.0373 0.0711 0.0652 0.0648 0.0488 0.0546 0.0581
free energy = 0.207952547730E+04 energy without entropy= 0.208053760451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 112) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6231112E-02 (-0.1292935E-03)
number of electron 87.9999974 magnetization
augmentation part 2.9013703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
1.8191 1.8191 1.3592 1.3592 1.1147 0.8873 0.8873 0.5637 0.5637 0.6222
0.5773 0.4683 0.4683 0.4318 0.3763 0.3175 0.3175 0.2605 0.2605 0.2480
0.1839 0.1329 0.1071 0.1071 0.0239 0.0239 0.0162 0.0853 0.0853 0.0266
0.0266 0.0314 0.0476 0.0476 0.0642 0.0642 0.0503 0.0651 0.0608 0.0561
0.0588
free energy = 0.207951924619E+04 energy without entropy= 0.208053361296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 113) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.3247178E-02 (-0.5426470E-04)
number of electron 87.9999975 magnetization
augmentation part 2.9054471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4049
1.8170 1.8170 1.4528 1.4528 1.0534 1.0534 1.0861 0.6488 0.6488 0.5997
0.5997 0.5482 0.3902 0.3902 0.4257 0.3588 0.3056 0.2759 0.2759 0.2623
0.2023 0.2023 0.1076 0.1076 0.0934 0.0934 0.0894 0.0252 0.0252 0.0168
0.0266 0.0266 0.0315 0.0419 0.0419 0.0676 0.0676 0.0571 0.0571 0.0506
0.0557 0.0567
free energy = 0.207951599901E+04 energy without entropy= 0.208052827710E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 114) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1186040E-02 (-0.7109791E-04)
number of electron 87.9999975 magnetization
augmentation part 2.9103877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4235
1.9620 1.9620 1.6114 1.3905 1.1808 1.1808 1.0585 0.7763 0.7763 0.6365
0.5235 0.5235 0.5178 0.3706 0.3706 0.4138 0.3246 0.3246 0.2759 0.2759
0.2198 0.2198 0.1829 0.1095 0.1095 0.1070 0.0888 0.0180 0.0180 0.0144
0.0809 0.0439 0.0439 0.0333 0.0333 0.0306 0.0562 0.0562 0.0478 0.0526
0.0572 0.0638 0.0657
free energy = 0.207951481297E+04 energy without entropy= 0.208052542102E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 115) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2059101E-02 (-0.5198224E-04)
number of electron 87.9999976 magnetization
augmentation part 2.9205592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
2.0650 2.0650 1.7294 1.2101 1.2101 1.2127 1.1224 0.8388 0.8388 0.6730
0.5748 0.5748 0.5727 0.3949 0.3949 0.4722 0.3897 0.3390 0.2883 0.2883
0.2433 0.2272 0.2272 0.1726 0.1506 0.0952 0.0793 0.0793 0.0149 0.0185
0.0185 0.0827 0.0300 0.0300 0.0307 0.0725 0.0499 0.0499 0.0457 0.0457
0.0665 0.0520 0.0604 0.0563
free energy = 0.207951275387E+04 energy without entropy= 0.208052031562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 116) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1994926E-02 (-0.5473817E-04)
number of electron 87.9999976 magnetization
augmentation part 2.9273368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
1.6373 1.3425 1.2863 1.2863 0.9742 0.9742 0.7529 0.7529 0.6066 0.6066
0.4527 0.4527 0.4120 0.4120 0.3399 0.3399 0.2446 0.2446 0.2115 0.2115
0.0485 0.0485 0.1241 0.1241 0.0932 0.0191 0.0191 0.0732 0.0732 0.0762
0.0434 0.0434 0.0322 0.0634 0.0634 0.0385 0.0436 0.0436 0.0526 0.0526
free energy = 0.207951075894E+04 energy without entropy= 0.208051562292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 117) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2506563E-03 (-0.1456902E-03)
number of electron 87.9999976 magnetization
augmentation part 2.9209251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
1.7064 1.7064 1.3289 1.1291 0.9757 0.9757 0.7487 0.7487 0.6076 0.6076
0.5381 0.4427 0.4190 0.3975 0.3975 0.3091 0.2849 0.2849 0.2273 0.1901
0.1901 0.0492 0.0492 0.1285 0.0971 0.0191 0.0191 0.0848 0.0773 0.0773
0.0467 0.0467 0.0279 0.0621 0.0621 0.0650 0.0527 0.0527 0.0388 0.0398
0.0430
free energy = 0.207951100960E+04 energy without entropy= 0.208052287857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 118) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.7268277E-03 (-0.1714870E-04)
number of electron 87.9999976 magnetization
augmentation part 2.9219032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3889
1.8019 1.4023 1.3525 1.2237 1.0269 1.0269 0.9844 0.7745 0.7745 0.5990
0.5990 0.5105 0.4605 0.4188 0.3613 0.3613 0.3086 0.2864 0.2864 0.2647
0.2253 0.0503 0.0503 0.1523 0.1289 0.0963 0.0780 0.0780 0.0193 0.0193
0.0442 0.0442 0.0277 0.0316 0.0783 0.0395 0.0649 0.0649 0.0617 0.0533
0.0533 0.0487
free energy = 0.207951028277E+04 energy without entropy= 0.208052065684E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 119) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1082291E-03 (-0.2325620E-05)
number of electron 87.9999976 magnetization
augmentation part 2.9195237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4196
1.8505 1.8505 1.8893 1.3238 1.0723 1.0723 0.8699 0.8699 0.8967 0.5861
0.5861 0.5914 0.4859 0.4240 0.4052 0.3539 0.3539 0.3070 0.2680 0.2680
0.2530 0.2256 0.0484 0.0484 0.1484 0.1132 0.0878 0.0798 0.0798 0.0783
0.0194 0.0194 0.0430 0.0430 0.0276 0.0330 0.0399 0.0640 0.0450 0.0528
0.0528 0.0578 0.0568
free energy = 0.207951017454E+04 energy without entropy= 0.208052060302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 120) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1225904E-03 (-0.2210509E-05)
number of electron 87.9999976 magnetization
augmentation part 2.9188011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
1.9486 1.9486 1.8721 1.3552 1.1213 1.0263 1.0263 0.8965 0.8965 0.8141
0.5757 0.5757 0.5643 0.4856 0.4190 0.3859 0.3524 0.3524 0.3082 0.2527
0.2527 0.2419 0.2419 0.0355 0.0355 0.1470 0.1142 0.0184 0.0184 0.0469
0.0469 0.0809 0.0809 0.0825 0.0263 0.0323 0.0768 0.0399 0.0483 0.0522
0.0522 0.0563 0.0645 0.0631
free energy = 0.207951005195E+04 energy without entropy= 0.208052116687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 121) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1287233E-03 (-0.1191446E-05)
number of electron 87.9999976 magnetization
augmentation part 2.9175499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
1.9562 1.6137 1.3078 1.0339 1.0339 0.8089 0.6505 0.6200 0.6200 0.5082
0.4570 0.4570 0.4452 0.3564 0.3564 0.3022 0.2685 0.2685 0.2300 0.2300
0.1715 0.1446 0.0017 0.1217 0.0158 0.0291 0.0291 0.0954 0.0257 0.0337
0.0781 0.0745 0.0745 0.0421 0.0692 0.0483 0.0596 0.0596 0.0541 0.0524
free energy = 0.207950992323E+04 energy without entropy= 0.208052136986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 122) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7309111E-04 (-0.2871104E-05)
number of electron 87.9999976 magnetization
augmentation part 2.9171442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
2.2739 1.7502 1.4199 1.1487 1.1487 0.8157 0.6968 0.6968 0.5933 0.5933
0.5011 0.4480 0.4372 0.4372 0.3441 0.3441 0.3011 0.2728 0.2728 0.2399
0.1853 0.1569 0.1496 0.1146 0.0045 0.0169 0.0287 0.0287 0.0899 0.0260
0.0764 0.0764 0.0772 0.0337 0.0416 0.0679 0.0485 0.0521 0.0541 0.0595
0.0575
free energy = 0.207950985014E+04 energy without entropy= 0.208052081604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 123) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1246214E-03 (-0.2693470E-05)
number of electron 87.9999976 magnetization
augmentation part 2.9176019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
2.5092 1.8855 1.6531 1.1850 1.1850 0.8862 0.8862 0.8508 0.6713 0.5661
0.5661 0.4447 0.4447 0.4894 0.4652 0.3386 0.3386 0.3405 0.2609 0.2609
0.2429 0.1719 0.1435 0.1435 0.1152 0.0963 0.0139 0.0161 0.0303 0.0303
0.0257 0.0765 0.0747 0.0747 0.0334 0.0406 0.0683 0.0476 0.0571 0.0571
0.0550 0.0538
free energy = 0.207950972552E+04 energy without entropy= 0.208052070686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 124) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5842125E-04 (-0.7274499E-06)
number of electron 87.9999976 magnetization
augmentation part 2.9186126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4515
2.6408 1.9460 1.6613 1.2905 1.2905 1.2204 1.2204 0.8086 0.6725 0.5698
0.5698 0.5817 0.4978 0.4630 0.4021 0.4021 0.3483 0.3483 0.3375 0.2525
0.2525 0.2437 0.1765 0.1386 0.1386 0.1099 0.0918 0.0140 0.0159 0.0300
0.0300 0.0255 0.0353 0.0785 0.0715 0.0676 0.0676 0.0410 0.0439 0.0574
0.0574 0.0502 0.0543
free energy = 0.207950966709E+04 energy without entropy= 0.208052027821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 125) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2236319E-04 (-0.2979192E-06)
number of electron 87.9999976 magnetization
augmentation part 2.9188502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4841
2.8636 1.9742 1.9742 1.3515 1.3515 1.3943 1.3943 1.0490 0.7036 0.7036
0.5739 0.5739 0.5051 0.4667 0.4667 0.3868 0.3868 0.3642 0.3642 0.3231
0.2482 0.2482 0.2477 0.1765 0.1399 0.1399 0.1064 0.0897 0.0139 0.0169
0.0304 0.0304 0.0254 0.0341 0.0776 0.0696 0.0696 0.0412 0.0632 0.0497
0.0497 0.0534 0.0534 0.0547
free energy = 0.207950964473E+04 energy without entropy= 0.208052024003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 126) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2060995E-04 (-0.2486925E-06)
number of electron 87.9999976 magnetization
augmentation part 2.9187299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4305
2.4470 1.7475 1.6743 1.4660 1.0968 1.0968 0.8172 0.8172 0.6137 0.5517
0.4690 0.4690 0.4769 0.4120 0.3312 0.3312 0.3422 0.2761 0.2503 0.1818
0.1818 0.1375 0.1145 0.1145 0.0814 0.0814 0.0177 0.0177 0.0314 0.0314
0.0290 0.0343 0.0754 0.0723 0.0672 0.0587 0.0587 0.0447 0.0533 0.0500
free energy = 0.207950962412E+04 energy without entropy= 0.208052036016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 127) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6288494E-05 (-0.1625066E-06)
number of electron 87.9999976 magnetization
augmentation part 2.9187299 magnetization
free energy = 0.207950961783E+04 energy without entropy= 0.208052027053E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0358 2 -97.1902 3 -62.8575 4 -61.9738 5 -62.7012
6 -61.9269 7 -67.8045 8 -62.4374 9 -62.3968 10 -67.8042
11 -80.2482 12 -80.0749 13 -79.9996 14 -79.9962 15 -41.8636
16 -41.7022 17 -41.3981 18 -41.7581 19 -42.1920 20 -42.0875
21 -41.6375 22 -41.0120 23 -42.1119 24 -41.6366 25 -41.6223
26 -42.3674 27 -42.9495 28 -41.5386 29 -41.4683 30 -41.6079
31 -41.4592 32 -41.5063 33 -41.2882 34 -41.6251 35 -41.8951
36 -42.8828 37 -42.7493 38 -43.3651
E-fermi : -5.7280 XC(G=0): -2.0132 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0226 2.00000
2 -20.6717 2.00000
3 -20.6547 2.00000
4 -20.6332 2.00000
5 -18.7531 2.00000
6 -18.7389 2.00000
7 -17.7532 2.00000
8 -16.3198 2.00000
9 -15.5319 2.00000
10 -15.1087 2.00000
11 -14.4071 2.00000
12 -14.2256 2.00000
13 -13.5002 2.00000
14 -12.6692 2.00000
15 -12.6607 2.00000
16 -12.0152 2.00000
17 -10.4131 2.00000
18 -10.2630 2.00000
19 -8.0758 2.00000
20 -8.0053 2.00000
21 -7.9273 2.00000
22 -7.6006 2.00000
23 -6.8539 2.00000
24 -6.6643 2.00000
25 -6.4092 2.00002
26 -6.2646 2.00098
27 -6.2550 2.00124
28 -6.1067 2.02221
29 -5.9386 2.05954
30 -5.9112 2.02813
31 -5.9018 2.01132
32 -5.8573 1.87927
33 -5.8356 1.78031
34 -5.8304 1.75282
35 -5.8269 1.73368
36 -5.8075 1.61738
37 -5.7950 1.53273
38 -5.7663 1.31762
39 -5.7604 1.27003
40 -5.7419 1.11744
41 -5.7348 1.05732
42 -5.7328 1.04005
43 -5.7271 0.99172
44 -5.7191 0.92413
45 -5.7127 0.87043
46 -5.7065 0.81921
47 -5.6975 0.74469
48 -5.6914 0.69591
49 -5.6891 0.67711
50 -5.6760 0.57612
51 -5.6731 0.55409
52 -5.6710 0.53831
53 -5.6567 0.43660
54 -5.6509 0.39787
55 -5.6488 0.38444
56 -5.6424 0.34398
57 -5.6366 0.30838
58 -5.6341 0.29425
59 -5.6255 0.24610
60 -5.5786 0.04934
61 -5.5631 0.00785
62 -5.5449 -0.02804
63 -5.4204 -0.05184
64 -5.2239 -0.00211
65 -5.1527 -0.00037
66 -5.1387 -0.00025
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.979 27.884 0.000 0.000 0.000 0.000 0.001 0.000
27.884 38.922 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.205 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.207 0.001
0.000 0.000 0.000 0.000 4.396 0.001 0.001 8.205
0.000 0.001 8.205 0.001 0.001 15.322 0.002 0.001
0.001 0.001 0.001 8.207 0.001 0.002 15.326 0.002
0.000 0.000 0.001 0.001 8.205 0.001 0.002 15.322
total augmentation occupancy for first ion, spin component: 1
1.506 0.193 -0.017 -0.019 -0.001 0.003 0.005 0.000
0.193 0.026 0.005 -0.001 -0.001 0.001 0.001 0.000
-0.017 0.005 0.492 -0.033 -0.020 0.030 -0.002 -0.001
-0.019 -0.001 -0.033 0.426 -0.028 -0.002 0.027 -0.002
-0.001 -0.001 -0.020 -0.028 0.498 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 1751.63643 489.81691 -157.85286 1004.83621 47.17426 192.89745
Hartree 979.33440 887.12947 909.04917 -76.11949 -92.12198 -63.05040
E(xc) -305.87351 -305.87151 -306.33676 -0.38876 -0.17946 0.12929
Local -1741.49821 -1583.41184 -1587.88017 183.78490 195.12948 124.03674
n-local -69.36378 -73.59351 -67.33794 -0.94021 -0.31629 -2.58305
augment -2.59536 -3.27444 -3.62424 1.14044 0.46761 1.20764
Kinetic 1208.54618 1234.72522 1217.90166 12.91833 7.83104 10.36715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1826.0924575 651.4266053 9.8251459 1125.2314156 157.9846530 263.0048194
in kB 591.0553410 210.8486746 3.1801265 364.2061142 51.1352383 85.1273453
external PRESSURE = 268.3613807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E+01 -.112E+01 0.167E+02 -.242E+01 0.976E+00 -.170E+02 0.946E-01 0.198E+00 0.364E+00 -.123E-02 -.832E-03 -.370E-03
-.944E+00 0.102E+02 0.925E+01 -.219E+00 -.106E+02 -.103E+02 0.173E+01 0.604E+00 0.159E+01 0.341E-02 -.258E-03 -.320E-03
-.259E+01 0.205E+02 0.612E+01 0.274E+01 -.219E+02 -.595E+01 -.208E+00 0.169E+01 -.205E+00 -.285E-02 -.516E-03 -.108E-03
0.182E+02 -.171E+02 0.639E+01 -.284E+02 0.306E+02 -.115E+02 0.101E+02 -.134E+02 0.507E+01 0.370E-02 0.158E-03 0.843E-03
-.182E+01 -.198E+02 -.738E+01 0.245E+01 0.222E+02 0.888E+01 -.105E+01 -.409E+01 -.249E+01 0.556E-03 0.181E-02 0.490E-04
0.272E+02 -.433E+02 0.307E+02 -.264E+02 0.586E+02 -.345E+02 0.287E+00 -.169E+02 0.565E+01 0.334E-02 -.420E-03 0.551E-02
0.448E+02 0.245E+02 0.121E+02 -.245E+05 -.148E+05 -.344E+04 0.377E+02 0.223E+02 0.496E+01 0.256E-02 0.339E-03 -.164E-02
0.551E+01 0.101E+02 0.159E+02 -.476E+01 -.962E+01 -.224E+02 -.977E+00 -.371E+00 0.921E+01 0.826E-03 0.354E-03 -.344E-03
-.613E+01 0.230E+01 -.102E+02 0.172E+02 -.299E+01 0.412E+01 -.139E+02 0.935E+00 0.773E+01 -.627E-02 0.203E-02 0.464E-02
-.444E+02 -.295E+02 -.966E+00 0.245E+05 0.148E+05 0.343E+04 -.372E+02 -.229E+02 -.554E+01 0.264E-02 0.317E-03 -.155E-02
-.411E+02 -.115E+02 0.282E+02 0.497E+02 0.768E+01 -.356E+02 -.122E+02 0.479E+01 0.108E+02 0.363E-02 0.188E-01 -.134E-01
-.502E+01 0.665E+02 -.364E+02 0.531E+01 -.673E+02 0.364E+02 -.199E+00 0.131E+01 -.420E+00 -.490E-02 -.414E-02 0.664E-02
-.357E+01 -.238E+01 -.357E+01 0.113E+01 0.351E+01 0.534E+01 0.349E+01 -.145E+01 -.232E+01 -.454E-02 0.257E-02 0.164E-02
-.230E+02 -.939E+01 -.555E+02 0.256E+02 0.874E+01 0.584E+02 -.386E+01 0.108E+01 -.447E+01 -.112E-02 0.197E-02 0.273E-03
0.258E+02 -.109E+01 -.162E+02 -.252E+02 0.101E+01 0.158E+02 0.230E+01 -.170E+00 -.128E+01 -.919E-04 -.935E-05 -.104E-03
-.319E+01 -.101E+01 -.366E+01 0.317E+01 0.994E+00 0.363E+01 0.120E-01 0.154E-01 0.178E-01 -.121E-02 -.474E-03 0.149E-04
0.116E+01 0.133E+01 -.116E+01 -.120E+01 -.136E+01 0.116E+01 0.516E-02 0.169E-01 0.228E-01 -.404E-03 -.142E-03 -.482E-04
-.247E+01 0.195E+01 -.280E+01 0.166E+01 -.147E+01 0.241E+01 -.111E+00 0.752E-01 -.754E-01 0.272E-03 -.120E-03 -.189E-03
0.178E+02 -.798E+01 -.281E+01 -.173E+02 0.770E+01 0.274E+01 0.253E+01 -.121E+01 -.683E+00 -.424E-03 -.138E-02 -.712E-04
0.212E+02 -.157E+02 -.243E+02 -.186E+02 0.145E+02 0.221E+02 0.712E+00 -.201E+00 -.805E+00 -.338E-02 0.510E-02 0.131E-02
-.136E+01 -.664E+01 -.296E+01 0.136E+01 0.661E+01 0.294E+01 -.666E-02 0.599E-02 0.736E-02 0.372E-03 0.814E-03 0.178E-03
0.400E+01 0.995E+01 -.929E+01 -.353E+01 -.854E+01 0.789E+01 0.144E+00 0.368E+00 -.414E+00 0.267E-03 -.965E-04 0.814E-04
-.142E+02 0.109E+00 0.534E+01 0.137E+02 0.801E-02 -.519E+01 -.260E+01 0.935E+00 0.595E+00 -.959E-03 -.180E-02 -.126E-03
0.503E+01 0.743E+01 -.220E+01 -.493E+01 -.731E+01 0.223E+01 -.406E-01 -.186E-01 -.178E-01 -.248E-03 0.420E-03 0.399E-03
0.787E+00 -.449E+01 0.140E+00 -.797E+00 0.458E+01 -.248E+00 -.231E-02 0.253E-02 -.141E-01 -.717E-04 0.408E-05 -.303E-03
0.143E+02 0.364E+02 0.248E+01 -.146E+02 -.400E+02 -.183E+01 0.510E+00 0.473E+01 -.808E+00 0.937E-03 0.564E-03 0.135E-02
0.138E+01 -.561E+00 0.838E+01 -.237E+01 0.976E+00 -.796E+01 0.719E+00 -.545E-01 0.149E+00 -.667E-03 0.528E-03 -.411E-03
0.629E+00 0.582E+00 0.142E+01 -.606E+00 -.702E+00 -.132E+01 0.808E-02 0.824E-03 0.243E-02 -.138E-03 -.488E-03 -.372E-04
0.171E+01 -.923E+01 0.903E+01 -.173E+01 0.929E+01 -.903E+01 0.916E-02 -.169E-01 -.518E-02 0.272E-03 0.274E-03 0.365E-04
-.225E+01 -.184E+01 -.302E+01 0.272E+01 0.108E+01 0.293E+01 0.206E-01 -.158E+00 -.108E+00 0.673E-03 -.526E-03 -.581E-03
0.326E+01 -.591E+00 0.478E+00 -.326E+01 0.587E+00 -.426E+00 0.209E-01 -.240E-02 -.181E-02 0.577E-03 0.478E-04 0.275E-03
-.153E+01 -.132E+01 0.611E+01 0.172E+01 0.111E+01 -.583E+01 0.215E-01 -.152E-01 0.180E-01 -.111E-03 0.530E-03 0.408E-03
-.104E+01 -.984E+00 0.297E+01 0.975E+00 0.983E+00 -.286E+01 -.396E-01 0.198E-01 0.464E-01 0.296E-03 0.271E-03 0.649E-04
0.629E+01 -.422E+01 -.331E+01 -.616E+01 0.417E+01 0.321E+01 -.824E-02 -.102E-01 -.201E-01 0.760E-03 -.186E-03 -.172E-03
-.418E+01 -.514E+01 0.711E+01 0.408E+01 0.527E+01 -.715E+01 -.380E-01 0.215E-01 -.825E-01 -.519E-03 0.444E-03 0.587E-03
-.495E+01 -.559E-01 -.113E+02 0.644E+01 -.114E+01 0.132E+02 -.174E+01 0.142E+01 -.271E+01 -.188E-02 0.180E-02 -.749E-03
0.106E+00 -.102E+02 0.152E+02 -.133E+01 0.113E+02 -.172E+02 0.799E+00 -.135E+01 0.260E+01 -.125E-02 0.119E-02 -.688E-03
-.216E+02 0.308E+02 -.118E+02 0.248E+02 -.350E+02 0.134E+02 -.305E+01 0.408E+01 -.160E+01 -.605E-03 0.191E-02 -.544E-03
-----------------------------------------------------------------------------------------------
0.161E+02 0.176E+02 -.248E+02 -.134E-10 -.248E-11 -.112E-11 -.160E+02 -.176E+02 0.248E+02 -.778E-02 0.309E-01 0.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028106 0.056058 0.119083
20.87872 3.52760 6.75889 0.571222 0.225376 0.567967
8.30893 1.97427 10.59092 -0.059285 0.322272 -0.035104
21.92661 7.86226 1.22336 -0.090647 0.140604 -0.060910
1.57326 14.18887 7.08124 -0.426736 -1.757141 -0.988465
4.57673 12.07467 12.37515 1.029739 -1.570232 1.815761
17.84006 6.81387 8.72144 -24424.750888 -14757.704596 -3427.938071
1.08279 11.76625 5.72404 -0.226358 0.117342 2.737557
11.81395 4.87103 3.01473 -2.883535 0.242886 1.619152
17.91602 6.85977 8.73210 24424.828883 14757.668397 3427.966271
15.55080 5.32344 13.09768 -3.576384 1.019408 3.388328
14.83989 3.04541 0.00964 0.085472 0.505377 -0.346160
9.12238 8.21880 12.38685 1.036035 -0.326675 -0.554230
6.18249 11.39950 14.47070 -1.314166 0.439142 -1.576583
10.59149 4.96560 3.70182 2.890604 -0.247614 -1.643872
9.89341 13.80733 1.04319 -0.014045 -0.005798 -0.006341
6.03968 3.78663 2.17311 -0.033716 -0.005334 0.023614
2.33395 3.75994 10.09892 -0.917873 0.552461 -0.465248
7.67878 4.50740 10.80898 3.040243 -1.502243 -0.752746
14.41518 5.75672 14.19725 3.266774 -1.344908 -3.050128
16.70384 9.47709 14.67491 -0.007740 -0.020656 -0.010568
0.59623 10.41698 7.28286 0.618951 1.774791 -1.815717
8.53845 4.11776 10.59540 -3.030477 1.050526 0.739565
5.22879 7.65181 13.56219 0.058454 0.104703 0.011888
15.87534 11.45936 9.70718 -0.013955 0.100071 -0.121850
4.42644 10.91507 12.54069 0.136746 1.079837 -0.155923
11.48239 7.32841 11.73619 -0.266714 0.361024 0.565189
15.15446 14.46300 7.23745 0.029136 -0.118906 0.097892
17.90016 8.94579 6.57059 -0.010834 0.042085 -0.004251
0.46681 4.90122 9.17487 0.490389 -0.914257 -0.199978
0.53815 9.68776 12.02737 0.022729 -0.006217 0.050766
7.04832 13.59182 8.98673 0.203944 -0.227366 0.307490
2.30438 2.02285 3.78052 -0.103176 0.019256 0.157181
2.29891 12.64141 0.45498 0.123261 -0.057547 -0.127506
8.19436 11.07385 10.64449 -0.142805 0.145725 -0.124896
13.12530 6.84638 12.64547 -0.253418 0.222490 -0.765102
12.70824 7.18950 11.98483 -0.430692 -0.277240 0.571148
0.57543 6.99556 1.56476 0.092756 -0.103102 0.004795
-----------------------------------------------------------------------------------
total drift: 0.066922 -0.008192 -0.000586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 2079.5096178332 eV
energy without entropy= 2080.5202705302 energy(sigma->0) = 2079.84650207
d Force = 0.2219389E+04[ 0.549E+04,-0.105E+04] d Energy =-0.1578021E+04 0.380E+04
d Force = 0.2245300E+04[ 0.552E+04,-0.103E+04] d Ewald =-0.1560274E+04 0.381E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.797E+08 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.3483
eigenvalue spectrum of G is 0.0004 3.9856 0.0590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.3394401E+04 (-0.5340539E-01)
number of electron 88.0000028 magnetization
augmentation part 2.9599810 magnetization
free energy = 0.547391042525E+04 energy without entropy= 0.547492103529E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1223359E-01 (-0.5010510E-02)
number of electron 88.0000028 magnetization
augmentation part 2.9463107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5208
2.5208
free energy = 0.547392265885E+04 energy without entropy= 0.547494053936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5061900E+01 (-0.9906021E+00)
number of electron 88.0000005 magnetization
augmentation part 2.7703205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.5229 0.0726
free energy = 0.546886075865E+04 energy without entropy= 0.546927974614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.3625956E+01 (-0.6492379E+00)
number of electron 88.0000035 magnetization
augmentation part 3.5395820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
2.5219 0.0853 0.0562
free energy = 0.547248671436E+04 energy without entropy= 0.547318237510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1095206E+01 (-0.3254687E+00)
number of electron 88.0000030 magnetization
augmentation part 2.8054381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
2.5203 0.0761 0.0644 0.0527
free energy = 0.547358192080E+04 energy without entropy= 0.547442396320E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2195502E+00 (-0.1724258E+00)
number of electron 88.0000021 magnetization
augmentation part 2.9407020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5619
2.5180 0.1064 0.1064 0.0457 0.0329
free energy = 0.547380147100E+04 energy without entropy= 0.547465700694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2676615E-01 (-0.1074809E+00)
number of electron 88.0000027 magnetization
augmentation part 3.2302870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
2.5175 0.1468 0.1468 0.0449 0.0396 0.0260
free energy = 0.547382823715E+04 energy without entropy= 0.547464890066E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7639946E-01 (-0.3829871E-01)
number of electron 88.0000023 magnetization
augmentation part 3.0683673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4341
2.5174 0.1851 0.1851 0.0454 0.0454 0.0342 0.0260
free energy = 0.547390463662E+04 energy without entropy= 0.547484162380E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3104181E-01 (-0.2568222E-01)
number of electron 88.0000029 magnetization
augmentation part 2.7441099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
2.5169 0.1954 0.1954 0.0663 0.0542 0.0347 0.0347 0.0245
free energy = 0.547393567843E+04 energy without entropy= 0.547501064863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5022929E-01 (-0.2425835E-01)
number of electron 88.0000027 magnetization
augmentation part 2.9652478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
2.5078 0.7958 0.1861 0.1861 0.0418 0.0418 0.0408 0.0266 0.0228
free energy = 0.547388544914E+04 energy without entropy= 0.547483033846E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2519838E-02 (-0.3209935E-01)
number of electron 88.0000028 magnetization
augmentation part 2.9068692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
2.5009 1.1124 0.1840 0.1840 0.0502 0.0417 0.0417 0.0421 0.0255 0.0230
free energy = 0.547388796898E+04 energy without entropy= 0.547490408397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.3371007E-01 (-0.2771373E-01)
number of electron 88.0000028 magnetization
augmentation part 2.9056743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
2.4972 1.2297 0.1827 0.1827 0.0869 0.0491 0.0416 0.0416 0.0357 0.0262
0.0228
free energy = 0.547392167905E+04 energy without entropy= 0.547491426667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1334650E-03 (-0.6135583E-02)
number of electron 88.0000028 magnetization
augmentation part 2.9094978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.4914 1.3293 0.1912 0.1912 0.1910 0.0613 0.0408 0.0408 0.0424 0.0339
0.0259 0.0228
free energy = 0.547392181251E+04 energy without entropy= 0.547493693584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.7887301E-03 (-0.4833527E-02)
number of electron 88.0000027 magnetization
augmentation part 2.9333475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
2.4875 1.3812 0.2500 0.1945 0.1945 0.0638 0.0465 0.0414 0.0414 0.0380
0.0228 0.0260 0.0319
free energy = 0.547392260124E+04 energy without entropy= 0.547495866982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1789494E-02 (-0.3563494E-02)
number of electron 88.0000027 magnetization
augmentation part 2.9627121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
2.4857 1.3926 0.2615 0.1946 0.1946 0.0873 0.0630 0.0463 0.0406 0.0406
0.0228 0.0259 0.0340 0.0307
free energy = 0.547392439074E+04 energy without entropy= 0.547491679693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2117786E-02 (-0.1319517E-02)
number of electron 88.0000027 magnetization
augmentation part 2.9951911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3365
2.4837 1.3942 0.2445 0.1921 0.1921 0.1765 0.0668 0.0573 0.0413 0.0413
0.0436 0.0228 0.0260 0.0350 0.0305
free energy = 0.547392227295E+04 energy without entropy= 0.547491436083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1157678E-02 (-0.7654289E-03)
number of electron 88.0000026 magnetization
augmentation part 2.9924839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3206
2.4831 1.3917 0.1898 0.1898 0.2113 0.2113 0.0948 0.0665 0.0511 0.0463
0.0405 0.0405 0.0228 0.0260 0.0340 0.0305
free energy = 0.547392111527E+04 energy without entropy= 0.547490889558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1484587E-02 (-0.2992213E-03)
number of electron 88.0000027 magnetization
augmentation part 3.0045263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
2.4810 1.3798 0.3256 0.3256 0.1954 0.1954 0.1728 0.0723 0.0581 0.0512
0.0410 0.0410 0.0438 0.0228 0.0260 0.0345 0.0305
free energy = 0.547392259986E+04 energy without entropy= 0.547490726218E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.9550259E-03 (-0.2570217E-03)
number of electron 88.0000026 magnetization
augmentation part 2.9799478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.4780 1.3613 0.4598 0.4598 0.1953 0.1953 0.1846 0.0819 0.0650 0.0568
0.0490 0.0445 0.0409 0.0409 0.0228 0.0260 0.0344 0.0305
free energy = 0.547392355489E+04 energy without entropy= 0.547492006550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1105687E-03 (-0.2653146E-03)
number of electron 88.0000027 magnetization
augmentation part 2.9851162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
2.4755 1.3415 0.5707 0.5707 0.1945 0.1945 0.2194 0.1626 0.0715 0.0617
0.0489 0.0474 0.0408 0.0408 0.0416 0.0228 0.0260 0.0344 0.0305
free energy = 0.547392344432E+04 energy without entropy= 0.547492097389E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 21) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.9174649E-04 (-0.1070485E-03)
number of electron 88.0000027 magnetization
augmentation part 2.9692540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3300
2.4729 1.3280 0.6787 0.6787 0.3237 0.1942 0.1942 0.1816 0.0840 0.0677
0.0623 0.0228 0.0260 0.0409 0.0409 0.0305 0.0344 0.0488 0.0471 0.0419
free energy = 0.547392335257E+04 energy without entropy= 0.547492984301E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 22) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.5742057E-03 (-0.9203745E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9591189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
2.4717 1.3306 0.7565 0.7565 0.3936 0.1943 0.1943 0.1926 0.1325 0.0731
0.0623 0.0608 0.0228 0.0260 0.0409 0.0409 0.0305 0.0344 0.0478 0.0478
0.0417
free energy = 0.547392277837E+04 energy without entropy= 0.547492943643E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 23) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4436689E-03 (-0.6513988E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9520243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.4714 1.3349 0.7978 0.7978 0.4286 0.1943 0.1943 0.2025 0.1590 0.0821
0.0703 0.0623 0.0567 0.0228 0.0260 0.0409 0.0409 0.0305 0.0344 0.0491
0.0466 0.0415
free energy = 0.547392233470E+04 energy without entropy= 0.547493281696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 24) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1199500E-03 (-0.2418731E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9472297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3344
2.4706 1.3192 0.8376 0.8376 0.5900 0.3190 0.1942 0.1942 0.1914 0.1429
0.0772 0.0674 0.0624 0.0228 0.0260 0.0547 0.0409 0.0409 0.0305 0.0344
0.0486 0.0469 0.0416
free energy = 0.547392221475E+04 energy without entropy= 0.547493423255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 25) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2263430E-04 (-0.2122203E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9485528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.4687 1.1608 1.1608 0.7721 0.7721 0.3519 0.1942 0.1942 0.1926 0.1484
0.0794 0.0689 0.0632 0.0596 0.0228 0.0260 0.0409 0.0409 0.0305 0.0344
0.0538 0.0487 0.0468 0.0416
free energy = 0.547392219211E+04 energy without entropy= 0.547493464246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 26) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.2753618E-04 (-0.1557265E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9494026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3532
2.4648 1.4503 1.4503 0.7177 0.7177 0.3294 0.3294 0.1942 0.1942 0.1869
0.1449 0.0782 0.0687 0.0626 0.0228 0.0260 0.0409 0.0409 0.0305 0.0344
0.0566 0.0416 0.0468 0.0487 0.0520
free energy = 0.547392221965E+04 energy without entropy= 0.547493275138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 27) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3126352E-04 (-0.1386124E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9495434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3712
2.4467 2.0032 1.5183 0.7302 0.7302 0.3965 0.3965 0.1942 0.1942 0.1891
0.1460 0.0786 0.0690 0.0228 0.0260 0.0305 0.0344 0.0409 0.0409 0.0627
0.0592 0.0416 0.0542 0.0468 0.0489 0.0489
free energy = 0.547392218839E+04 energy without entropy= 0.547493324914E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 28) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1929522E-04 (-0.1011038E-04)
number of electron 88.0000027 magnetization
augmentation part 2.9487646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3789
2.4565 2.0257 1.4868 0.7814 0.7814 0.5490 0.3928 0.3292 0.1942 0.1942
0.1892 0.1459 0.0785 0.0686 0.0228 0.0260 0.0305 0.0344 0.0409 0.0409
0.0628 0.0585 0.0416 0.0538 0.0468 0.0486 0.0489
free energy = 0.547392220768E+04 energy without entropy= 0.547493392037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 29) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1747393E-04 (-0.4242428E-05)
number of electron 88.0000027 magnetization
augmentation part 2.9519989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3773
2.4652 2.0607 1.4456 0.8664 0.7488 0.7488 0.3941 0.3503 0.1942 0.1942
0.1892 0.1459 0.0785 0.0687 0.0228 0.0260 0.0305 0.0344 0.0409 0.0409
0.0628 0.0416 0.0597 0.0574 0.0537 0.0468 0.0490 0.0483
free energy = 0.547392219021E+04 energy without entropy= 0.547493210671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 30) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.2959285E-05 (-0.3550522E-05)
number of electron 88.0000027 magnetization
augmentation part 2.9519989 magnetization
free energy = 0.547392219317E+04 energy without entropy= 0.547493163671E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0356 2 -97.1900 3 -62.8571 4 -61.9737 5 -62.7012
6 -61.9273 7 -67.0570 8 -62.4366 9 -62.3965 10 -67.0594
11 -80.2480 12 -80.0759 13 -79.9992 14 -79.9965 15 -41.8634
16 -41.7018 17 -41.3979 18 -41.7578 19 -42.1918 20 -42.0873
21 -41.6370 22 -41.0117 23 -42.1116 24 -41.6365 25 -41.6218
26 -42.3675 27 -42.9494 28 -41.5379 29 -41.4700 30 -41.6078
31 -41.4589 32 -41.5063 33 -41.2880 34 -41.6253 35 -41.8952
36 -42.8827 37 -42.7493 38 -43.3649
E-fermi : -5.7279 XC(G=0): -2.0161 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0225 2.00000
2 -20.6726 2.00000
3 -20.6544 2.00000
4 -20.6332 2.00000
5 -18.5938 2.00000
6 -18.5866 2.00000
7 -18.3925 2.00000
8 -16.3197 2.00000
9 -15.5322 2.00000
10 -15.1084 2.00000
11 -14.4068 2.00000
12 -14.2254 2.00000
13 -13.4999 2.00000
14 -12.6689 2.00000
15 -12.6605 2.00000
16 -12.0152 2.00000
17 -10.4128 2.00000
18 -10.2151 2.00000
19 -8.0759 2.00000
20 -8.0051 2.00000
21 -7.9272 2.00000
22 -7.6008 2.00000
23 -6.8537 2.00000
24 -6.6641 2.00000
25 -6.4091 2.00002
26 -6.2646 2.00098
27 -6.2552 2.00123
28 -6.1067 2.02220
29 -5.9384 2.05944
30 -5.9116 2.02881
31 -5.9019 2.01156
32 -5.8571 1.87896
33 -5.8354 1.77994
34 -5.8302 1.75232
35 -5.8267 1.73330
36 -5.8073 1.61654
37 -5.7959 1.53975
38 -5.7662 1.31716
39 -5.7609 1.27465
40 -5.7418 1.11669
41 -5.7348 1.05769
42 -5.7330 1.04272
43 -5.7269 0.99143
44 -5.7189 0.92348
45 -5.7124 0.86901
46 -5.7063 0.81758
47 -5.6973 0.74369
48 -5.6914 0.69610
49 -5.6891 0.67817
50 -5.6758 0.57519
51 -5.6729 0.55290
52 -5.6708 0.53724
53 -5.6565 0.43599
54 -5.6507 0.39733
55 -5.6487 0.38401
56 -5.6422 0.34315
57 -5.6363 0.30767
58 -5.6340 0.29376
59 -5.6253 0.24548
60 -5.5784 0.04900
61 -5.5629 0.00750
62 -5.5448 -0.02810
63 -5.4202 -0.05181
64 -5.2238 -0.00211
65 -5.1523 -0.00036
66 -5.1389 -0.00025
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.979 27.884 0.000 0.000 0.000 0.000 0.001 0.000
27.884 38.921 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.205 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.207 0.001
0.000 0.000 0.000 0.000 4.396 0.001 0.001 8.205
0.000 0.001 8.205 0.001 0.001 15.322 0.002 0.001
0.001 0.001 0.001 8.207 0.001 0.002 15.326 0.002
0.000 0.000 0.001 0.001 8.205 0.001 0.002 15.322
total augmentation occupancy for first ion, spin component: 1
1.506 0.193 -0.017 -0.019 -0.001 0.003 0.005 0.000
0.193 0.026 0.005 -0.001 -0.001 0.001 0.001 0.000
-0.017 0.005 0.490 -0.032 -0.020 0.030 -0.002 -0.001
-0.019 -0.001 -0.032 0.425 -0.028 -0.002 0.027 -0.002
-0.001 -0.001 -0.020 -0.028 0.496 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 888.47748 566.38485 4026.67431 748.93530 -1897.22449 -2121.15981
Hartree 980.08677 888.48441 911.03028 -76.71336 -92.56498 -63.40751
E(xc) -306.05941 -306.03368 -306.48070 -0.40991 -0.18597 0.12060
Local -1735.56120 -1580.92509 -1588.33196 187.03517 196.29613 125.48990
n-local -68.33257 -73.20934 -67.48219 -0.33041 -0.15581 -2.33553
augment -5.11028 -4.99061 -4.68473 0.40536 0.25569 0.90078
Kinetic 1209.63011 1234.69645 1217.03093 13.85334 8.15973 10.74779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 969.0371926 730.3133004 4193.6622461 872.7754839 -1785.4196965 -2049.6437741
in kB 313.6503883 236.3821038 1357.3718344 282.4931504 -577.8906995 -663.4126847
external PRESSURE = 635.8014422 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E+01 -.111E+01 0.167E+02 -.242E+01 0.976E+00 -.170E+02 0.945E-01 0.199E+00 0.364E+00 -.816E-02 -.353E-02 0.406E-02
-.962E+00 0.102E+02 0.925E+01 -.217E+00 -.106E+02 -.103E+02 0.173E+01 0.604E+00 0.159E+01 0.201E-01 -.287E-02 0.283E-02
-.257E+01 0.205E+02 0.613E+01 0.274E+01 -.219E+02 -.595E+01 -.209E+00 0.169E+01 -.204E+00 -.172E-01 0.410E-02 -.534E-02
0.182E+02 -.171E+02 0.639E+01 -.284E+02 0.306E+02 -.115E+02 0.101E+02 -.134E+02 0.506E+01 0.208E-01 0.227E-02 -.365E-02
-.183E+01 -.198E+02 -.738E+01 0.245E+01 0.222E+02 0.888E+01 -.105E+01 -.409E+01 -.249E+01 0.915E-02 0.139E-02 0.441E-03
0.272E+02 -.433E+02 0.307E+02 -.264E+02 0.586E+02 -.345E+02 0.287E+00 -.169E+02 0.565E+01 -.137E-02 -.296E-02 -.497E-02
0.944E+01 0.561E+01 -.135E+02 -.633E+05 -.551E+05 0.130E+06 0.798E+01 0.645E+01 -.162E+02 0.142E-01 -.122E-01 0.102E-01
0.550E+01 0.101E+02 0.159E+02 -.476E+01 -.962E+01 -.224E+02 -.977E+00 -.372E+00 0.921E+01 0.143E-01 0.284E-02 0.268E-02
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-.902E+01 -.105E+02 0.246E+02 0.633E+05 0.551E+05 -.130E+06 -.747E+01 -.701E+01 0.156E+02 0.144E-01 -.127E-01 0.107E-01
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-.501E+01 0.665E+02 -.364E+02 0.531E+01 -.673E+02 0.364E+02 -.203E+00 0.131E+01 -.416E+00 -.147E-01 -.662E-02 0.834E-02
-.355E+01 -.238E+01 -.356E+01 0.113E+01 0.351E+01 0.534E+01 0.349E+01 -.145E+01 -.232E+01 -.319E-01 -.127E-02 -.914E-02
-.230E+02 -.938E+01 -.555E+02 0.256E+02 0.874E+01 0.584E+02 -.386E+01 0.108E+01 -.447E+01 -.684E-02 -.635E-02 -.683E-02
0.258E+02 -.109E+01 -.162E+02 -.252E+02 0.101E+01 0.158E+02 0.230E+01 -.170E+00 -.128E+01 -.247E-02 0.134E-02 0.947E-03
-.319E+01 -.101E+01 -.366E+01 0.317E+01 0.994E+00 0.363E+01 0.120E-01 0.153E-01 0.178E-01 -.591E-02 -.182E-02 0.125E-03
0.116E+01 0.133E+01 -.116E+01 -.120E+01 -.136E+01 0.116E+01 0.515E-02 0.169E-01 0.228E-01 -.157E-02 0.683E-03 0.260E-03
-.247E+01 0.195E+01 -.280E+01 0.166E+01 -.147E+01 0.241E+01 -.111E+00 0.752E-01 -.754E-01 0.281E-02 0.521E-03 -.105E-02
0.178E+02 -.798E+01 -.280E+01 -.173E+02 0.770E+01 0.274E+01 0.253E+01 -.121E+01 -.682E+00 -.168E-02 -.588E-02 -.225E-02
0.212E+02 -.157E+02 -.243E+02 -.186E+02 0.145E+02 0.221E+02 0.712E+00 -.201E+00 -.805E+00 -.103E-01 0.296E-01 -.475E-02
-.136E+01 -.664E+01 -.296E+01 0.136E+01 0.661E+01 0.294E+01 -.668E-02 0.599E-02 0.739E-02 0.242E-02 0.313E-02 -.716E-03
0.400E+01 0.994E+01 -.929E+01 -.353E+01 -.854E+01 0.789E+01 0.144E+00 0.368E+00 -.414E+00 0.501E-02 0.115E-02 0.353E-03
-.142E+02 0.117E+00 0.534E+01 0.137E+02 0.814E-02 -.519E+01 -.260E+01 0.935E+00 0.595E+00 -.652E-02 -.937E-02 -.190E-02
0.503E+01 0.743E+01 -.220E+01 -.493E+01 -.731E+01 0.223E+01 -.405E-01 -.186E-01 -.178E-01 -.230E-03 -.604E-03 -.128E-02
0.788E+00 -.449E+01 0.140E+00 -.797E+00 0.458E+01 -.248E+00 -.229E-02 0.251E-02 -.142E-01 -.104E-02 0.156E-02 -.110E-04
0.143E+02 0.364E+02 0.248E+01 -.146E+02 -.400E+02 -.183E+01 0.510E+00 0.473E+01 -.807E+00 -.623E-03 -.154E-02 -.115E-02
0.139E+01 -.564E+00 0.838E+01 -.237E+01 0.976E+00 -.796E+01 0.719E+00 -.545E-01 0.149E+00 -.952E-02 0.338E-02 -.243E-02
0.630E+00 0.582E+00 0.141E+01 -.606E+00 -.701E+00 -.132E+01 0.805E-02 0.791E-03 0.240E-02 -.948E-03 -.102E-02 0.105E-02
0.171E+01 -.924E+01 0.903E+01 -.173E+01 0.929E+01 -.903E+01 0.933E-02 -.166E-01 -.537E-02 0.227E-02 0.102E-02 0.924E-03
-.225E+01 -.183E+01 -.302E+01 0.272E+01 0.108E+01 0.293E+01 0.206E-01 -.158E+00 -.108E+00 0.427E-02 -.155E-02 -.165E-02
0.326E+01 -.591E+00 0.479E+00 -.326E+01 0.587E+00 -.426E+00 0.208E-01 -.240E-02 -.182E-02 0.392E-02 -.431E-03 0.264E-03
-.153E+01 -.132E+01 0.611E+01 0.172E+01 0.111E+01 -.583E+01 0.216E-01 -.152E-01 0.180E-01 -.906E-03 0.252E-02 0.115E-02
-.104E+01 -.984E+00 0.297E+01 0.975E+00 0.983E+00 -.286E+01 -.396E-01 0.198E-01 0.464E-01 0.219E-02 0.776E-03 0.135E-02
0.629E+01 -.422E+01 -.331E+01 -.616E+01 0.417E+01 0.321E+01 -.825E-02 -.102E-01 -.202E-01 0.178E-02 -.107E-02 -.615E-03
-.418E+01 -.514E+01 0.711E+01 0.408E+01 0.527E+01 -.715E+01 -.379E-01 0.215E-01 -.825E-01 -.257E-02 -.148E-02 -.344E-03
-.494E+01 -.626E-01 -.113E+02 0.644E+01 -.114E+01 0.132E+02 -.174E+01 0.142E+01 -.271E+01 -.880E-02 0.860E-02 -.511E-02
0.113E+00 -.102E+02 0.152E+02 -.133E+01 0.113E+02 -.172E+02 0.799E+00 -.135E+01 0.260E+01 -.785E-02 0.548E-02 -.409E-02
-.216E+02 0.308E+02 -.118E+02 0.248E+02 -.350E+02 0.134E+02 -.305E+01 0.408E+01 -.160E+01 0.107E-02 0.539E-02 -.233E-02
-----------------------------------------------------------------------------------------------
0.161E+02 0.175E+02 -.247E+02 0.473E-11 -.199E-10 0.142E-11 -.160E+02 -.176E+02 0.248E+02 -.348E-01 0.135E+00 -.815E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028043 0.056192 0.118949
20.87872 3.52760 6.75888 0.571214 0.225332 0.568091
8.30893 1.97427 10.59092 -0.059368 0.321257 -0.034902
21.92661 7.86226 1.22336 -0.092141 0.142405 -0.061797
1.57326 14.18887 7.08124 -0.426623 -1.756694 -0.988401
4.57674 12.07467 12.37516 1.029774 -1.570299 1.815758
17.87016 6.82996 8.74297 -63329.395185 -55115.493755 130225.899543
1.08279 11.76625 5.72404 -0.226369 0.116864 2.736732
11.81396 4.87103 3.01473 -2.881461 0.242567 1.617738
17.88592 6.84368 8.71056 63329.475362 55115.460761-130225.869045
15.55080 5.32344 13.09769 -3.576709 1.020460 3.387903
14.83989 3.04541 0.00964 0.083757 0.504939 -0.343912
9.12238 8.21880 12.38685 1.035496 -0.326414 -0.554038
6.18249 11.39950 14.47069 -1.314207 0.438896 -1.576708
10.59149 4.96560 3.70182 2.889230 -0.247618 -1.643255
9.89341 13.80733 1.04319 -0.014135 -0.005922 -0.006524
6.03968 3.78663 2.17311 -0.033778 -0.005471 0.023468
2.33395 3.75994 10.09892 -0.918126 0.552440 -0.465488
7.67877 4.50740 10.80898 3.040183 -1.502328 -0.752852
14.41519 5.75671 14.19724 3.267106 -1.345578 -3.050330
16.70384 9.47709 14.67491 -0.007727 -0.020806 -0.010721
0.59623 10.41698 7.28286 0.618853 1.774531 -1.815747
8.53845 4.11775 10.59540 -3.030421 1.051163 0.739488
5.22879 7.65181 13.56219 0.058683 0.104786 0.011874
15.87534 11.45936 9.70718 -0.013955 0.100052 -0.121988
4.42644 10.91507 12.54069 0.136779 1.079528 -0.155962
11.48239 7.32841 11.73619 -0.266894 0.360954 0.564903
15.15446 14.46300 7.23745 0.029135 -0.119135 0.097913
17.90016 8.94579 6.57059 -0.010586 0.041854 -0.004403
0.46681 4.90122 9.17488 0.490530 -0.914394 -0.199891
0.53815 9.68776 12.02737 0.022557 -0.006319 0.050720
7.04832 13.59182 8.98673 0.203853 -0.227517 0.307313
2.30438 2.02285 3.78052 -0.103147 0.019108 0.157040
2.29891 12.64141 0.45498 0.123205 -0.057650 -0.127628
8.19436 11.07385 10.64449 -0.142820 0.145562 -0.125029
13.12530 6.84638 12.64547 -0.253307 0.222428 -0.765333
12.70824 7.18950 11.98483 -0.430655 -0.277463 0.571274
0.57543 6.99556 1.56476 0.093854 -0.104719 0.005248
-----------------------------------------------------------------------------------
total drift: 0.068188 -0.004217 0.003873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 5473.9221931661 eV
energy without entropy= 5474.9316367087 energy(sigma->0) = 5474.25867435
d Force =-0.1035121E+04[ 0.226E+02,-0.209E+04] d Energy =-0.3394413E+04 0.236E+04
d Force =-0.1038641E+04[ 0.226E+02,-0.210E+04] d Ewald =-0.3397936E+04 0.236E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.232E+10 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.3470
eigenvalue spectrum of G is 0.9692 0.0006 0.0711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4916913E+04 (-0.3580199E+02)
number of electron 87.9999967 magnetization
augmentation part 2.2219506 magnetization
free energy = 0.557009143774E+03 energy without entropy= 0.558046609998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2570327E+02 (-0.1795323E+02)
number of electron 87.9999928 magnetization
augmentation part 3.1460667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
1.9074
free energy = 0.531305873517E+03 energy without entropy= 0.531532435126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.2297826E+03 (-0.1032255E+03)
number of electron 87.9999946 magnetization
augmentation part 1.5582650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
3.2856 0.4184
free energy = 0.301523296984E+03 energy without entropy= 0.301535366247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1064668E+03 (-0.2778540E+02)
number of electron 87.9999991 magnetization
augmentation part 2.4808779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
3.2589 0.4239 0.4239
free energy = 0.407990082210E+03 energy without entropy= 0.407962223670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.7378646E+02 (-0.1164215E+02)
number of electron 87.9999928 magnetization
augmentation part 2.5134267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
3.1898 0.4812 0.4812 0.2567
free energy = 0.481776541154E+03 energy without entropy= 0.481701801519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3277099E+02 (-0.7660208E+01)
number of electron 87.9999942 magnetization
augmentation part 3.2659258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
3.0612 0.5503 0.5503 0.3115 0.1418
free energy = 0.514547532628E+03 energy without entropy= 0.514722396592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1930004E+02 (-0.3466831E+01)
number of electron 87.9999922 magnetization
augmentation part 3.8975387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
3.0581 0.5202 0.5202 0.3229 0.1288 0.1288
free energy = 0.533847576666E+03 energy without entropy= 0.534023561003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2826506E+01 (-0.2005894E+01)
number of electron 87.9999932 magnetization
augmentation part 2.9185884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
3.0224 0.5375 0.5375 0.3266 0.1913 0.1913 0.0769
free energy = 0.536674082349E+03 energy without entropy= 0.536900352872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2658616E+01 (-0.5370946E+00)
number of electron 87.9999931 magnetization
augmentation part 3.8494320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
3.0406 0.4693 0.4693 0.4117 0.4117 0.2488 0.1021 0.0418
free energy = 0.539332698324E+03 energy without entropy= 0.539528656245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1491153E+01 (-0.2416443E+01)
number of electron 87.9999914 magnetization
augmentation part 2.3888742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.9945 0.5597 0.5597 0.5317 0.5317 0.2821 0.1698 0.0860 0.0437
free energy = 0.537841545705E+03 energy without entropy= 0.537909317155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4678930E+01 (-0.2344329E+01)
number of electron 87.9999947 magnetization
augmentation part 2.8800733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
3.0039 0.6874 0.6874 0.5158 0.5158 0.2428 0.1846 0.1325 0.0842 0.0443
free energy = 0.542520475273E+03 energy without entropy= 0.542447887157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1688296E+01 (-0.3671099E+01)
number of electron 87.9999889 magnetization
augmentation part 1.8453964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
2.9270 0.7040 0.7040 0.5666 0.5666 0.2434 0.2434 0.1491 0.1019 0.0806
0.0442
free energy = 0.544208771688E+03 energy without entropy= 0.544198033858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5513886E+01 (-0.9485997E+00)
number of electron 87.9999972 magnetization
augmentation part 2.1204722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
3.0139 0.9151 0.9151 0.4259 0.4259 0.2873 0.2873 0.1992 0.1293 0.0857
0.0857 0.0443
free energy = 0.549722657684E+03 energy without entropy= 0.549798583776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.3407800E+01 (-0.3529350E+01)
number of electron 87.9999888 magnetization
augmentation part 1.9141627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
2.9745 0.9184 0.9184 0.4207 0.4207 0.3187 0.3187 0.2185 0.1366 0.1366
0.0825 0.0442 0.0658
free energy = 0.546314857980E+03 energy without entropy= 0.546473710558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3553373E+01 (-0.6740459E+00)
number of electron 87.9999912 magnetization
augmentation part 1.7861272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
2.9546 0.9144 0.9144 0.4014 0.4014 0.3260 0.3260 0.2202 0.1457 0.1457
0.1145 0.0443 0.0805 0.0805
free energy = 0.549868231419E+03 energy without entropy= 0.550132215355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8431545E-01 (-0.8185827E+00)
number of electron 87.9999895 magnetization
augmentation part 2.2294086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
2.9272 0.9425 0.9425 0.3777 0.3777 0.4147 0.4147 0.2181 0.2181 0.1373
0.1373 0.0834 0.0834 0.0442 0.0621
free energy = 0.549952546864E+03 energy without entropy= 0.550181621249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3599234E+00 (-0.6286329E+00)
number of electron 87.9999885 magnetization
augmentation part 1.9571365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4716
2.9097 0.9626 0.9626 0.4401 0.4401 0.3931 0.3931 0.2175 0.2175 0.1448
0.1448 0.0854 0.0854 0.0618 0.0442 0.0421
free energy = 0.550312470223E+03 energy without entropy= 0.550859551276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1178215E+01 (-0.1445122E+00)
number of electron 87.9999905 magnetization
augmentation part 2.1222945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4724
2.8989 1.0612 1.0612 0.4345 0.4345 0.4392 0.4392 0.2649 0.2649 0.1897
0.1121 0.1121 0.0841 0.0841 0.0707 0.0443 0.0361
free energy = 0.551490685608E+03 energy without entropy= 0.552235961678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1586252E+01 (-0.3532448E+00)
number of electron 87.9999901 magnetization
augmentation part 1.5999693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
2.8582 1.0602 1.0602 0.4934 0.4934 0.4509 0.4509 0.2821 0.2821 0.2093
0.1235 0.1235 0.0851 0.0835 0.0835 0.0442 0.0650 0.0342
free energy = 0.549904434054E+03 energy without entropy= 0.550289793558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2556000E+01 (-0.3311265E+00)
number of electron 87.9999915 magnetization
augmentation part 2.0639956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4473
2.8466 1.0884 1.0884 0.4973 0.4973 0.4628 0.4628 0.3268 0.2406 0.2406
0.1287 0.1287 0.1146 0.0851 0.0851 0.0443 0.0629 0.0629 0.0344
free energy = 0.552460434056E+03 energy without entropy= 0.552878231056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8980815E-01 (-0.1887911E+00)
number of electron 87.9999910 magnetization
augmentation part 1.7261972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4463
2.8578 1.1350 1.1350 0.5868 0.5868 0.4370 0.4370 0.2958 0.2903 0.2903
0.1875 0.1225 0.1225 0.0442 0.0790 0.0790 0.0717 0.0717 0.0628 0.0341
free energy = 0.552550242206E+03 energy without entropy= 0.553295569865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1096526E+01 (-0.2988382E+00)
number of electron 87.9999892 magnetization
augmentation part 1.9203008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4487
2.8453 1.2320 1.2320 0.6652 0.6652 0.4195 0.4195 0.3565 0.3565 0.2122
0.2122 0.1299 0.1299 0.1005 0.0889 0.0801 0.0801 0.0442 0.0641 0.0552
0.0342
free energy = 0.553646767868E+03 energy without entropy= 0.554208327800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 23) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.5749035E+00 (-0.2013216E+00)
number of electron 87.9999946 magnetization
augmentation part 2.0218971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4456
2.8584 1.2865 1.2865 0.7126 0.7126 0.4254 0.4254 0.3841 0.3841 0.2175
0.2175 0.1711 0.1187 0.1187 0.0834 0.0783 0.0783 0.0442 0.0654 0.0609
0.0341 0.0387
free energy = 0.554221671360E+03 energy without entropy= 0.554806765073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9975596E+00 (-0.3432251E+00)
number of electron 87.9999903 magnetization
augmentation part 1.9351273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
2.7925 1.3489 1.3489 0.7386 0.7386 0.4221 0.4221 0.4449 0.4449 0.2344
0.2344 0.2341 0.1225 0.1225 0.0924 0.0856 0.0779 0.0779 0.0442 0.0626
0.0626 0.0342 0.0312
free energy = 0.555219230981E+03 energy without entropy= 0.555831431151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1701428E+01 (-0.2378034E+00)
number of electron 87.9999954 magnetization
augmentation part 2.5513093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4308
2.7792 1.3490 1.3490 0.7510 0.7510 0.5598 0.4162 0.4162 0.3581 0.2851
0.2291 0.2291 0.1246 0.1246 0.0977 0.0849 0.0780 0.0780 0.0624 0.0624
0.0442 0.0437 0.0342 0.0319
free energy = 0.556920659358E+03 energy without entropy= 0.557588391103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 26) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2420815E+00 (-0.3299877E-01)
number of electron 87.9999938 magnetization
augmentation part 2.5792498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
2.7792 1.3501 1.3501 0.7525 0.7525 0.5625 0.4158 0.4158 0.3566 0.2846
0.2297 0.2297 0.1246 0.1246 0.0973 0.0850 0.0780 0.0780 0.0623 0.0623
0.0442 0.0145 0.0349 0.0349 0.0333
free energy = 0.557162740853E+03 energy without entropy= 0.557961688660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3015173E-01 (-0.1257927E-01)
number of electron 87.9999938 magnetization
augmentation part 2.5066740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4032
2.7743 1.3472 1.3472 0.7536 0.7536 0.5728 0.4154 0.4154 0.3586 0.2856
0.2303 0.2303 0.1247 0.1247 0.0609 0.0609 0.0977 0.0848 0.0779 0.0779
0.0442 0.0628 0.0628 0.0546 0.0342 0.0316
free energy = 0.557132589127E+03 energy without entropy= 0.557961657103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7576924E-02 (-0.2324304E-02)
number of electron 87.9999938 magnetization
augmentation part 2.5100688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
2.7746 1.3477 1.3477 0.7527 0.7527 0.5738 0.4154 0.4154 0.3578 0.2857
0.2304 0.2304 0.1247 0.1247 0.0649 0.0649 0.0978 0.0848 0.0780 0.0780
0.0627 0.0627 0.0442 0.0541 0.0124 0.0342 0.0316
free energy = 0.557140166052E+03 energy without entropy= 0.557979898280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 29) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9519504E-01 (-0.1869010E-01)
number of electron 87.9999934 magnetization
augmentation part 2.7118297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3828
2.7763 1.3504 1.3504 0.7480 0.7480 0.5713 0.4165 0.4165 0.3614 0.2709
0.2345 0.2345 0.1468 0.1245 0.1245 0.0886 0.0886 0.0964 0.0850 0.0781
0.0781 0.0442 0.0630 0.0630 0.0569 0.0342 0.0316 0.0361
free energy = 0.557044971013E+03 energy without entropy= 0.557776427807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 30) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1731615E-01 (-0.4117966E-03)
number of electron 87.9999934 magnetization
augmentation part 2.7433011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
2.7787 1.3526 1.3526 0.7440 0.7440 0.5739 0.4111 0.4182 0.4182 0.3350
0.2912 0.2314 0.2314 0.1355 0.1355 0.1243 0.1243 0.1022 0.0846 0.0786
0.0786 0.0442 0.0614 0.0614 0.0629 0.0597 0.0342 0.0316 0.0360
free energy = 0.557027654867E+03 energy without entropy= 0.557744605257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 31) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4960435E-01 (-0.2626182E-02)
number of electron 87.9999935 magnetization
augmentation part 2.7431684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
2.7654 1.3330 1.3330 0.8324 0.7626 0.7626 0.6047 0.4157 0.4157 0.3235
0.3235 0.2228 0.2228 0.1759 0.1759 0.1247 0.1247 0.1125 0.0837 0.0786
0.0786 0.0714 0.0714 0.0442 0.0631 0.0631 0.0552 0.0342 0.0316 0.0371
free energy = 0.556978050516E+03 energy without entropy= 0.557684188288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3579570E-01 (-0.1128097E-01)
number of electron 87.9999941 magnetization
augmentation part 2.5674617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
2.7908 1.3631 1.3631 0.7509 0.7509 0.5272 0.5272 0.5294 0.4151 0.4151
0.3451 0.3451 0.2157 0.2157 0.1718 0.1718 0.1224 0.1224 0.1250 0.0829
0.0783 0.0783 0.0442 0.0706 0.0706 0.0627 0.0627 0.0582 0.0342 0.0316
0.0372
free energy = 0.557013846220E+03 energy without entropy= 0.557772122986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9732456E-01 (-0.6076348E-01)
number of electron 87.9999926 magnetization
augmentation part 2.7958520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
2.7455 1.4141 1.4141 0.9216 0.9216 0.6705 0.6705 0.5978 0.4214 0.4214
0.3208 0.3208 0.2187 0.2187 0.1939 0.1939 0.1419 0.1213 0.1213 0.0890
0.0849 0.0777 0.0777 0.0442 0.0673 0.0673 0.0639 0.0639 0.0586 0.0342
0.0316 0.0372
free energy = 0.556916521658E+03 energy without entropy= 0.557668539110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2889476E+00 (-0.1463840E+00)
number of electron 87.9999945 magnetization
augmentation part 2.9362844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4078
2.7950 1.6690 1.6690 0.9677 0.9677 0.6298 0.6298 0.5249 0.4285 0.4285
0.2937 0.2937 0.2577 0.2061 0.2061 0.1959 0.1386 0.1386 0.1177 0.1177
0.0782 0.0782 0.0826 0.0442 0.0731 0.0731 0.0672 0.0609 0.0609 0.0592
0.0342 0.0316 0.0372
free energy = 0.557205469217E+03 energy without entropy= 0.557903529898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3679961E+00 (-0.1924152E+00)
number of electron 87.9999939 magnetization
augmentation part 2.8701571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.8025 1.7427 1.7427 0.9885 0.9885 0.6295 0.6295 0.4333 0.4333 0.4266
0.3059 0.3059 0.2133 0.2133 0.2247 0.2247 0.1459 0.1459 0.1159 0.1159
0.0844 0.0786 0.0786 0.0742 0.0742 0.0442 0.0671 0.0631 0.0631 0.0586
0.0564 0.0342 0.0316 0.0372
free energy = 0.556837473087E+03 energy without entropy= 0.557569882906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 36) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2130978E+00 (-0.1677237E-01)
number of electron 87.9999935 magnetization
augmentation part 2.9077537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3938
2.8026 1.7413 1.7413 1.0001 1.0001 0.6264 0.6264 0.4324 0.4324 0.4143
0.3697 0.2484 0.2484 0.2177 0.2177 0.2187 0.1305 0.1305 0.1108 0.1108
0.0913 0.0913 0.0835 0.0779 0.0779 0.0442 0.0720 0.0720 0.0668 0.0608
0.0608 0.0593 0.0342 0.0316 0.0372
free energy = 0.557050570879E+03 energy without entropy= 0.557836211690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4572400E-01 (-0.3803963E-02)
number of electron 87.9999937 magnetization
augmentation part 2.7915517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3982
2.8073 1.8200 1.8200 1.0016 1.0016 0.6092 0.6092 0.5122 0.4275 0.4275
0.3225 0.2617 0.2617 0.2906 0.2236 0.2236 0.1869 0.1869 0.1310 0.1205
0.1205 0.1161 0.0780 0.0780 0.0826 0.0796 0.0442 0.0697 0.0628 0.0628
0.0673 0.0646 0.0597 0.0342 0.0316 0.0372
free energy = 0.557096294876E+03 energy without entropy= 0.557894188690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1718846E+00 (-0.1098540E-01)
number of electron 87.9999936 magnetization
augmentation part 2.7080008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
2.8265 1.7437 1.7437 1.0811 1.0811 0.6406 0.6406 0.4437 0.4437 0.4182
0.4182 0.3972 0.3972 0.2879 0.2158 0.2158 0.1922 0.1922 0.1941 0.1390
0.1195 0.1195 0.0931 0.0776 0.0776 0.0813 0.0813 0.0442 0.0680 0.0680
0.0672 0.0610 0.0610 0.0594 0.0342 0.0316 0.0372
free energy = 0.556924410301E+03 energy without entropy= 0.557768672219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2342797E+00 (-0.9258317E-01)
number of electron 87.9999923 magnetization
augmentation part 2.8072239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4419
2.8442 2.1932 2.1932 1.1606 1.1606 0.7931 0.7931 0.5687 0.5687 0.4475
0.4475 0.4476 0.3117 0.3117 0.2417 0.2417 0.2145 0.1881 0.1881 0.1488
0.1488 0.1199 0.1199 0.0904 0.0775 0.0775 0.0810 0.0810 0.0442 0.0703
0.0670 0.0670 0.0594 0.0610 0.0610 0.0342 0.0316 0.0372
free energy = 0.557158689959E+03 energy without entropy= 0.558028253215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1632317E+00 (-0.4543602E-01)
number of electron 87.9999915 magnetization
augmentation part 2.6475377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4472
2.8677 2.2957 2.2957 1.2272 1.2272 0.8074 0.8074 0.6385 0.6385 0.4435
0.4435 0.3909 0.3111 0.3111 0.2799 0.1872 0.1872 0.2289 0.2030 0.2030
0.1338 0.1303 0.1202 0.1202 0.0917 0.0776 0.0776 0.0811 0.0811 0.0442
0.0698 0.0671 0.0671 0.0610 0.0610 0.0594 0.0316 0.0342 0.0372
free energy = 0.556995458242E+03 energy without entropy= 0.557961525841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1236954E+00 (-0.1829069E-01)
number of electron 87.9999927 magnetization
augmentation part 2.7785566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4421
2.7861 2.2088 2.2088 1.2993 1.2993 0.8407 0.8407 0.6511 0.6511 0.4455
0.4455 0.4108 0.3127 0.3127 0.2615 0.2615 0.1877 0.1877 0.2109 0.1961
0.1961 0.1441 0.1441 0.1200 0.1200 0.0909 0.0776 0.0776 0.0810 0.0810
0.0442 0.0700 0.0671 0.0671 0.0610 0.0610 0.0594 0.0316 0.0342 0.0372
free energy = 0.557119153671E+03 energy without entropy= 0.558053170301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2265271E+00 (-0.2699884E-01)
number of electron 87.9999937 magnetization
augmentation part 2.7526522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4448
2.7626 2.3182 2.3182 1.3468 1.3468 0.8281 0.8281 0.6421 0.6421 0.4506
0.4506 0.3553 0.3553 0.3790 0.2794 0.2794 0.2340 0.2240 0.2240 0.1881
0.1881 0.1479 0.1479 0.1200 0.1200 0.1194 0.0912 0.0776 0.0776 0.0811
0.0811 0.0442 0.0698 0.0671 0.0671 0.0610 0.0610 0.0594 0.0316 0.0342
0.0372
free energy = 0.557345680817E+03 energy without entropy= 0.558271025437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 43) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.3692049E-01 (-0.5645671E-02)
number of electron 87.9999929 magnetization
augmentation part 2.8299918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
2.7385 2.2161 2.2161 1.4438 1.4438 0.8958 0.8958 0.6018 0.6018 0.5324
0.5324 0.4363 0.4363 0.3332 0.3035 0.3035 0.2459 0.2459 0.1879 0.1879
0.1914 0.1713 0.1713 0.1404 0.1346 0.1200 0.1200 0.0910 0.0776 0.0776
0.0811 0.0811 0.0442 0.0699 0.0671 0.0671 0.0610 0.0610 0.0594 0.0316
0.0342 0.0372
free energy = 0.557308760326E+03 energy without entropy= 0.558208894700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 44) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6032511E-02 (-0.1492828E-01)
number of electron 87.9999930 magnetization
augmentation part 2.6094633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4503
2.6840 2.1768 2.1768 1.4360 1.4360 0.9214 0.9214 0.6728 0.6728 0.6386
0.6386 0.4431 0.4431 0.3126 0.3126 0.3309 0.2864 0.2864 0.1880 0.1880
0.2066 0.2066 0.2010 0.1408 0.1408 0.1200 0.1200 0.1182 0.0911 0.0776
0.0776 0.0811 0.0811 0.0442 0.0699 0.0671 0.0671 0.0610 0.0610 0.0594
0.0316 0.0342 0.0372
free energy = 0.557314792837E+03 energy without entropy= 0.558313456708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4076217E-01 (-0.2836369E-01)
number of electron 87.9999931 magnetization
augmentation part 2.8851695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
2.6845 2.2146 2.2146 1.4265 1.4265 0.8895 0.8895 0.8029 0.8029 0.6769
0.6769 0.4443 0.4443 0.3507 0.3507 0.3155 0.3155 0.2434 0.2434 0.1880
0.1880 0.2049 0.2049 0.1907 0.1420 0.1420 0.1200 0.1200 0.1166 0.0911
0.0776 0.0776 0.0811 0.0811 0.0442 0.0699 0.0671 0.0671 0.0610 0.0610
0.0594 0.0316 0.0342 0.0372
free energy = 0.557355555007E+03 energy without entropy= 0.558268148004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 46) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4933892E-01 (-0.4339212E-02)
number of electron 87.9999931 magnetization
augmentation part 2.9060783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4060
3.1233 2.0006 2.0006 1.1619 1.1619 0.6853 0.6853 0.5921 0.5921 0.3707
0.3707 0.3141 0.2487 0.2487 0.2726 0.2297 0.1701 0.1701 0.1813 0.1813
0.1413 0.1413 0.1334 0.0902 0.0902 0.0277 0.0277 0.0578 0.0578 0.0956
0.0378 0.0741 0.0741 0.0766 0.0498 0.0498 0.0690 0.0647 0.0647 0.0540
free energy = 0.557306216090E+03 energy without entropy= 0.558201133440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6084347E-01 (-0.1055732E-01)
number of electron 87.9999936 magnetization
augmentation part 2.8345049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4058
3.1676 2.0566 2.0566 1.1384 1.1384 0.6929 0.6929 0.5936 0.5936 0.3781
0.3781 0.2985 0.2985 0.3071 0.3071 0.2289 0.1762 0.1762 0.1802 0.1802
0.1472 0.1472 0.1388 0.0985 0.0985 0.0279 0.0279 0.1002 0.0381 0.0472
0.0472 0.0685 0.0685 0.0801 0.0801 0.0494 0.0745 0.0628 0.0628 0.0657
0.0657
free energy = 0.557367059561E+03 energy without entropy= 0.558313499068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 48) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2389485E-02 (-0.2150268E-02)
number of electron 87.9999939 magnetization
augmentation part 2.7743093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4165
3.1539 1.8752 1.8752 1.2624 1.2624 0.7241 0.7241 0.6115 0.6115 0.5055
0.5055 0.4459 0.3572 0.3572 0.2814 0.2814 0.2477 0.2477 0.1779 0.1779
0.1773 0.1577 0.1577 0.1400 0.1322 0.0266 0.0266 0.0990 0.0840 0.0840
0.0766 0.0766 0.0790 0.0385 0.0451 0.0451 0.0603 0.0603 0.0515 0.0592
0.0670 0.0647
free energy = 0.557364670076E+03 energy without entropy= 0.558342494505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 49) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2659532E-01 (-0.6328633E-02)
number of electron 87.9999940 magnetization
augmentation part 2.7667669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
3.1604 1.5794 1.5794 1.4700 1.4700 1.0199 1.0199 0.6956 0.6956 0.5368
0.5368 0.4203 0.4203 0.2907 0.2907 0.3119 0.3119 0.1738 0.1738 0.2134
0.2134 0.1742 0.1742 0.1456 0.1328 0.1328 0.1019 0.0259 0.0275 0.0837
0.0837 0.0787 0.0759 0.0759 0.0575 0.0575 0.0406 0.0406 0.0489 0.0675
0.0635 0.0623 0.0560
free energy = 0.557338074761E+03 energy without entropy= 0.558317033198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 50) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.3862431E-02 (-0.7962730E-03)
number of electron 87.9999937 magnetization
augmentation part 2.7914478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4399
3.1307 1.7224 1.7224 1.4215 1.4215 1.2406 1.2406 0.7096 0.7096 0.5358
0.5358 0.4083 0.4083 0.3040 0.3040 0.3495 0.3266 0.2432 0.2432 0.1885
0.1885 0.1813 0.1813 0.1612 0.1612 0.1305 0.1305 0.0961 0.0888 0.0888
0.0255 0.0415 0.0415 0.0326 0.0375 0.0799 0.0754 0.0754 0.0481 0.0650
0.0650 0.0673 0.0607 0.0641
free energy = 0.557341937192E+03 energy without entropy= 0.558311538217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5984218E-02 (-0.4279055E-03)
number of electron 87.9999936 magnetization
augmentation part 2.8070848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
2.9012 1.6224 1.6224 1.5482 1.5482 0.7551 0.5939 0.5939 0.4679 0.4679
0.4300 0.4300 0.2907 0.2051 0.2051 0.2433 0.2027 0.2027 0.1466 0.1466
0.1694 0.1351 0.1351 0.1058 0.0174 0.0258 0.0900 0.0309 0.0463 0.0463
0.0420 0.0784 0.0784 0.0582 0.0582 0.0693 0.0693 0.0562 0.0586 0.0643
free energy = 0.557347921410E+03 energy without entropy= 0.558310630829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1422850E-01 (-0.9800609E-02)
number of electron 87.9999939 magnetization
augmentation part 2.7101559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4035
2.8930 1.6402 1.6402 1.4255 1.4255 1.2981 0.5777 0.5777 0.4705 0.4705
0.4016 0.4016 0.2800 0.2016 0.2016 0.2278 0.2278 0.2345 0.2015 0.2015
0.1448 0.1448 0.1558 0.1150 0.0989 0.0989 0.0174 0.0871 0.0282 0.0302
0.0467 0.0467 0.0427 0.0568 0.0568 0.0516 0.0636 0.0636 0.0706 0.0643
0.0610
free energy = 0.557362149912E+03 energy without entropy= 0.558376216720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 53) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2030139E-01 (-0.2501119E-03)
number of electron 87.9999938 magnetization
augmentation part 2.7201420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4157
2.8251 1.6753 1.6753 1.4745 1.4745 1.4452 0.5758 0.5758 0.5605 0.5605
0.4229 0.4229 0.3500 0.3500 0.3003 0.1988 0.1988 0.2482 0.2195 0.2195
0.1330 0.1330 0.1547 0.1313 0.1313 0.1052 0.1052 0.0186 0.0273 0.0295
0.0452 0.0452 0.0434 0.0754 0.0754 0.0671 0.0671 0.0601 0.0601 0.0541
0.0645 0.0608
free energy = 0.557341848522E+03 energy without entropy= 0.558352202745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 54) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2578406E-02 (-0.3630885E-03)
number of electron 87.9999937 magnetization
augmentation part 2.7673228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4360
2.8009 2.0117 2.0117 1.8185 1.3604 1.3604 0.6707 0.6707 0.5087 0.5087
0.4275 0.4275 0.4339 0.3473 0.3473 0.3406 0.2174 0.2174 0.1663 0.1663
0.1872 0.1872 0.1854 0.1650 0.1377 0.1377 0.0159 0.0225 0.0318 0.0413
0.0413 0.0823 0.0823 0.0849 0.0534 0.0534 0.0589 0.0589 0.0633 0.0633
0.0632 0.0584 0.0609
free energy = 0.557339270115E+03 energy without entropy= 0.558327196854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 55) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.7817433E-03 (-0.1109377E-03)
number of electron 87.9999937 magnetization
augmentation part 2.7477283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4467
2.6780 2.1484 1.9886 1.9886 1.2739 1.2739 0.8051 0.8051 0.5613 0.5613
0.5643 0.4191 0.4191 0.4256 0.3930 0.3930 0.2879 0.2092 0.2092 0.2033
0.2033 0.1620 0.1620 0.1575 0.1390 0.1390 0.0137 0.0978 0.0978 0.0242
0.0936 0.0728 0.0728 0.0830 0.0341 0.0341 0.0467 0.0467 0.0588 0.0588
0.0564 0.0688 0.0633 0.0630
free energy = 0.557340051859E+03 energy without entropy= 0.558334894419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 56) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6263319E-03 (-0.8702886E-04)
number of electron 87.9999937 magnetization
augmentation part 2.7246932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
2.6824 1.6913 1.5182 1.5182 1.4250 1.4250 0.7579 0.4958 0.3122 0.3122
0.3630 0.3630 0.3696 0.2968 0.2968 0.2098 0.2098 0.1600 0.1600 0.1865
0.1799 0.1799 0.1202 0.0942 0.0151 0.0453 0.0453 0.0250 0.0250 0.0333
0.0396 0.0421 0.0543 0.0552 0.0741 0.0700 0.0700 0.0639 0.0639 0.0650
free energy = 0.557340678191E+03 energy without entropy= 0.558342616416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 57) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1428318E-02 (-0.8684656E-04)
number of electron 87.9999938 magnetization
augmentation part 2.7092492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
2.5509 1.8634 1.6244 1.6244 1.2184 1.2184 0.8412 0.3651 0.3651 0.4830
0.4830 0.4644 0.3268 0.3268 0.2676 0.2676 0.1691 0.1691 0.2026 0.2026
0.1819 0.1769 0.1769 0.1486 0.0146 0.0451 0.0451 0.0236 0.0265 0.0322
0.0924 0.0420 0.0759 0.0694 0.0694 0.0511 0.0553 0.0701 0.0619 0.0619
0.0652
free energy = 0.557339249873E+03 energy without entropy= 0.558347149407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 58) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1525255E-03 (-0.6655097E-04)
number of electron 87.9999937 magnetization
augmentation part 2.7266314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4262
2.4683 2.0271 1.6325 1.6325 1.5877 1.5877 0.7487 0.7487 0.3942 0.3942
0.4705 0.4705 0.3691 0.3691 0.2801 0.2801 0.2004 0.2004 0.1803 0.1803
0.1824 0.1642 0.1518 0.1518 0.1263 0.0957 0.0157 0.0443 0.0443 0.0228
0.0263 0.0324 0.0771 0.0771 0.0422 0.0556 0.0556 0.0527 0.0700 0.0641
0.0641 0.0631
free energy = 0.557339097347E+03 energy without entropy= 0.558342538582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 59) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1015569E-02 (-0.2082446E-04)
number of electron 87.9999938 magnetization
augmentation part 2.7190330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4399
2.6089 2.0920 1.6448 1.6448 1.5159 1.5159 1.0071 0.6981 0.6981 0.3934
0.3934 0.4598 0.4598 0.3705 0.3705 0.2810 0.2810 0.2228 0.2228 0.1761
0.1761 0.1902 0.1692 0.1484 0.1484 0.1281 0.0148 0.0979 0.0243 0.0260
0.0450 0.0450 0.0334 0.0817 0.0401 0.0684 0.0684 0.0514 0.0514 0.0672
0.0638 0.0594 0.0617
free energy = 0.557338081778E+03 energy without entropy= 0.558343793907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 60) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5116255E-03 (-0.2989239E-04)
number of electron 87.9999938 magnetization
augmentation part 2.7132882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
2.7054 2.1966 1.6965 1.6965 1.6052 1.6052 0.9523 0.9523 0.6711 0.6711
0.4589 0.4589 0.3702 0.3702 0.3541 0.3541 0.2486 0.2486 0.2295 0.2295
0.1819 0.1819 0.2089 0.1688 0.1384 0.1384 0.1297 0.0995 0.0157 0.0444
0.0444 0.0233 0.0255 0.0313 0.0407 0.0818 0.0521 0.0521 0.0716 0.0680
0.0640 0.0640 0.0609 0.0609
free energy = 0.557337570152E+03 energy without entropy= 0.558346287313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 61) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1576467E-03 (-0.1026151E-04)
number of electron 87.9999938 magnetization
augmentation part 2.7147467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4113
2.7747 1.9566 1.4338 1.4338 1.1070 1.0025 1.0025 0.6276 0.5407 0.5407
0.4510 0.3951 0.3951 0.2502 0.2502 0.2660 0.1802 0.1802 0.2074 0.1585
0.1585 0.0918 0.0918 0.1074 0.1074 0.0128 0.0243 0.0243 0.0295 0.0825
0.0356 0.0392 0.0738 0.0602 0.0602 0.0634 0.0634 0.0635 0.0563 0.0524
free energy = 0.557337412505E+03 energy without entropy= 0.558345352783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 62) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2565065E-03 (-0.7303271E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7072383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4560
2.8343 2.8343 1.4882 1.4882 1.2798 1.2798 1.2449 0.6662 0.6662 0.6257
0.3969 0.3969 0.3975 0.3975 0.2618 0.1924 0.1924 0.2372 0.1769 0.1769
0.2092 0.1759 0.1029 0.0910 0.0910 0.0135 0.0204 0.0224 0.0305 0.0378
0.0378 0.0631 0.0631 0.0785 0.0523 0.0523 0.0709 0.0574 0.0636 0.0636
0.0651
free energy = 0.557337155999E+03 energy without entropy= 0.558347767251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 63) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.4249488E-04 (-0.4943561E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7109520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
3.4583 2.5874 1.5102 1.5102 1.2977 1.2977 1.1266 0.6782 0.6624 0.6200
0.6200 0.3885 0.3885 0.3637 0.3637 0.2997 0.1871 0.1871 0.2237 0.2050
0.2050 0.1691 0.1691 0.0968 0.0968 0.0134 0.0214 0.0242 0.0310 0.0310
0.0819 0.0819 0.0744 0.0659 0.0659 0.0433 0.0653 0.0585 0.0585 0.0502
0.0502 0.0550
free energy = 0.557337113504E+03 energy without entropy= 0.558346452789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9000627E-04 (-0.2020333E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7130343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
4.3113 2.5034 1.5283 1.5283 1.2303 1.2303 1.1854 1.1854 0.7698 0.7698
0.5495 0.5495 0.3925 0.3925 0.3510 0.3044 0.3044 0.1830 0.1830 0.2172
0.2172 0.1831 0.1684 0.1684 0.0958 0.0958 0.0141 0.0212 0.0242 0.0242
0.0880 0.0394 0.0394 0.0599 0.0599 0.0520 0.0520 0.0574 0.0723 0.0646
0.0646 0.0694 0.0645
free energy = 0.557337023498E+03 energy without entropy= 0.558345631429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8262554E-04 (-0.1515642E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7124797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
4.5298 2.4632 1.5589 1.5589 1.4331 1.4331 1.4759 1.1459 0.8157 0.8157
0.6505 0.5455 0.5455 0.3920 0.3920 0.3545 0.2979 0.2979 0.1888 0.1888
0.1992 0.1801 0.1749 0.1749 0.1223 0.1060 0.1060 0.1068 0.0148 0.0148
0.0217 0.0259 0.0388 0.0388 0.0537 0.0537 0.0703 0.0703 0.0630 0.0630
0.0652 0.0546 0.0572 0.0572
free energy = 0.557336940872E+03 energy without entropy= 0.558345559157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 66) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.7199039E-04 (-0.1112718E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7145738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4533
4.4012 2.1413 1.6921 1.3312 0.9439 0.7777 0.7777 0.5750 0.5101 0.4123
0.4123 0.3716 0.3716 0.4038 0.3670 0.2532 0.2532 0.2409 0.2409 0.2445
0.1774 0.1327 0.1327 0.1454 0.0164 0.0185 0.0238 0.0238 0.0844 0.0844
0.0346 0.0663 0.0663 0.0482 0.0508 0.0668 0.0563 0.0563 0.0619 0.0619
free energy = 0.557336868882E+03 energy without entropy= 0.558344963852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 67) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4902633E-04 (-0.1555592E-05)
number of electron 87.9999938 magnetization
augmentation part 2.7143450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
4.6411 2.2972 1.8376 1.4230 1.0155 0.8168 0.8168 0.6537 0.6537 0.5291
0.4118 0.4118 0.3986 0.3621 0.3621 0.3055 0.3055 0.2492 0.2492 0.1783
0.1635 0.1635 0.1305 0.1305 0.0930 0.0930 0.0172 0.0196 0.0199 0.0247
0.0344 0.0654 0.0654 0.0468 0.0496 0.0496 0.0669 0.0623 0.0623 0.0587
0.0608
free energy = 0.557336819855E+03 energy without entropy= 0.558344601159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 68) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1702600E-04 (-0.8027584E-06)
number of electron 87.9999938 magnetization
augmentation part 2.7148921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4974
5.1635 2.0862 2.0862 1.4153 1.2672 0.9147 0.7998 0.7998 0.6273 0.6273
0.4542 0.4542 0.3979 0.3592 0.3592 0.3334 0.3334 0.3190 0.2290 0.2290
0.1762 0.1649 0.1649 0.1308 0.1308 0.0141 0.0858 0.0858 0.0193 0.0236
0.0236 0.0340 0.0437 0.0653 0.0653 0.0494 0.0494 0.0669 0.0590 0.0590
0.0616 0.0616
free energy = 0.557336802829E+03 energy without entropy= 0.558344833301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 69) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2157714E-04 (-0.5322969E-06)
number of electron 87.9999938 magnetization
augmentation part 2.7151625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
5.4336 2.0809 2.0809 1.3120 1.2391 1.2391 0.8208 0.7584 0.7584 0.5936
0.5936 0.4429 0.4429 0.4078 0.3651 0.3651 0.3608 0.3433 0.3433 0.2109
0.2109 0.1686 0.1591 0.1591 0.1174 0.1174 0.0944 0.0944 0.0134 0.0194
0.0231 0.0231 0.0347 0.0437 0.0656 0.0656 0.0498 0.0498 0.0665 0.0587
0.0587 0.0609 0.0609
free energy = 0.557336781252E+03 energy without entropy= 0.558344580104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 70) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2255666E-04 (-0.2818272E-06)
number of electron 87.9999938 magnetization
augmentation part 2.7156564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
5.7545 2.3155 2.3155 1.7195 1.3179 1.1032 0.9621 0.9621 0.7076 0.5660
0.5660 0.5332 0.5332 0.4256 0.3646 0.3646 0.3760 0.3473 0.3473 0.3246
0.1825 0.1825 0.1844 0.1550 0.1550 0.1168 0.1168 0.0954 0.0141 0.0189
0.0221 0.0239 0.0347 0.0733 0.0669 0.0669 0.0437 0.0489 0.0489 0.0664
0.0593 0.0593 0.0590 0.0590
free energy = 0.557336758696E+03 energy without entropy= 0.558344337929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 71) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1469484E-04 (-0.3106444E-06)
number of electron 87.9999938 magnetization
augmentation part 2.7161810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
5.0362 1.7558 1.6538 1.6538 1.1601 1.0928 0.6772 0.5387 0.5387 0.5799
0.5569 0.4523 0.4523 0.3534 0.3534 0.3349 0.3057 0.3057 0.2344 0.1165
0.1165 0.1566 0.1566 0.1040 0.0156 0.0156 0.0211 0.0295 0.0329 0.0751
0.0751 0.0442 0.0508 0.0508 0.0552 0.0683 0.0683 0.0598 0.0635 0.0635
free energy = 0.557336744001E+03 energy without entropy= 0.558344039692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 72) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1810287E-05 (-0.1021396E-06)
number of electron 87.9999938 magnetization
augmentation part 2.7161810 magnetization
free energy = 0.557336742190E+03 energy without entropy= 0.558344113882E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0356 2 -97.1925 3 -62.8573 4 -61.9765 5 -62.7025
6 -62.0262 7 -71.8699 8 -62.4431 9 -62.3761 10 -71.8521
11 -80.3052 12 -80.0655 13 -80.0087 14 -79.9920 15 -41.9173
16 -41.7052 17 -41.3983 18 -41.7560 19 -42.1957 20 -42.5432
21 -41.6458 22 -41.0139 23 -42.1131 24 -41.6377 25 -41.6227
26 -42.2400 27 -43.0609 28 -41.5413 29 -41.4858 30 -41.6048
31 -41.4607 32 -41.5052 33 -41.2900 34 -41.6185 35 -41.8953
36 -43.0338 37 -42.9189 38 -43.3654
E-fermi : -5.7291 XC(G=0): -2.0228 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8741 2.00000
2 -20.6642 2.00000
3 -20.6586 2.00000
4 -20.6259 2.00000
5 -19.5268 2.00000
6 -19.5193 2.00000
7 -16.3207 2.00000
8 -15.4653 2.00000
9 -15.1635 2.00000
10 -14.4073 2.00000
11 -14.2254 2.00000
12 -14.2099 2.00000
13 -13.5040 2.00000
14 -12.6698 2.00000
15 -12.6618 2.00000
16 -12.2077 2.00000
17 -10.7575 2.00000
18 -10.3913 2.00000
19 -8.0063 2.00000
20 -7.9428 2.00000
21 -7.6460 2.00000
22 -7.3099 2.00000
23 -6.8527 2.00000
24 -6.6585 2.00000
25 -6.3659 2.00006
26 -6.1990 2.00442
27 -6.1746 2.00717
28 -6.1076 2.02228
29 -5.9389 2.05894
30 -5.8956 1.99576
31 -5.8806 1.95672
32 -5.8599 1.88547
33 -5.8369 1.78131
34 -5.8318 1.75484
35 -5.8293 1.74130
36 -5.8100 1.62613
37 -5.8011 1.56786
38 -5.7673 1.31678
39 -5.7605 1.26221
40 -5.7431 1.11787
41 -5.7349 1.04922
42 -5.7332 1.03483
43 -5.7281 0.99145
44 -5.7202 0.92415
45 -5.7142 0.87393
46 -5.7076 0.81931
47 -5.6989 0.74733
48 -5.6967 0.72950
49 -5.6930 0.69938
50 -5.6774 0.57803
51 -5.6744 0.55534
52 -5.6720 0.53772
53 -5.6578 0.43666
54 -5.6520 0.39797
55 -5.6501 0.38533
56 -5.6436 0.34426
57 -5.6375 0.30746
58 -5.6352 0.29381
59 -5.6266 0.24585
60 -5.5801 0.05067
61 -5.5643 0.00814
62 -5.5462 -0.02777
63 -5.4270 -0.05433
64 -5.3604 -0.02564
65 -5.2047 -0.00132
66 -5.1570 -0.00040
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.979 27.884 0.000 0.000 0.000 0.000 0.001 0.000
27.884 38.922 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.205 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.207 0.001
0.000 0.000 0.000 0.000 4.396 0.001 0.001 8.205
0.000 0.001 8.205 0.001 0.001 15.322 0.002 0.001
0.001 0.001 0.001 8.207 0.001 0.002 15.326 0.002
0.000 0.000 0.001 0.001 8.205 0.001 0.002 15.322
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.018 -0.019 -0.001 0.003 0.005 0.000
0.192 0.026 0.005 -0.001 -0.001 0.001 0.001 0.000
-0.018 0.005 0.492 -0.033 -0.020 0.030 -0.002 -0.001
-0.019 -0.001 -0.033 0.426 -0.028 -0.002 0.027 -0.002
-0.001 -0.001 -0.020 -0.028 0.499 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 40.64155 -56.11060 529.79882 38.36685 -435.79021 -413.37708
Hartree 963.49613 863.99507 906.00243 -72.10379 -91.43447 -76.08878
E(xc) -304.55071 -304.40512 -304.78926 -0.33680 -0.32542 0.10999
Local -1729.91072 -1562.95645 -1620.04987 172.28163 203.85734 155.46240
n-local -66.58095 -72.14374 -70.14588 -1.53507 2.73664 -0.14668
augment 3.75183 4.14524 7.56441 1.32496 -1.79077 -0.98228
Kinetic 1209.57462 1235.91121 1209.68488 11.33533 12.04071 14.66422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 122.3280414 114.3419039 663.9718227 149.3330972 -310.7061777 -320.3582066
in kB 39.5941848 37.0092942 214.9092126 48.3349703 -100.5669483 -103.6910416
external PRESSURE = 97.1708972 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.226E+01 -.111E+01 0.166E+02 -.232E+01 0.967E+00 -.169E+02 0.918E-01 0.198E+00 0.363E+00 -.169E-02 -.923E-03 -.300E-02
-.108E+01 0.103E+02 0.949E+01 -.838E-01 -.106E+02 -.105E+02 0.174E+01 0.615E+00 0.161E+01 0.435E-03 -.237E-03 -.790E-03
-.268E+01 0.204E+02 0.602E+01 0.283E+01 -.218E+02 -.585E+01 -.204E+00 0.172E+01 -.205E+00 -.581E-03 -.142E-02 -.358E-03
0.182E+02 -.172E+02 0.631E+01 -.284E+02 0.307E+02 -.114E+02 0.101E+02 -.134E+02 0.506E+01 0.850E-04 0.131E-03 0.450E-03
-.187E+01 -.197E+02 -.726E+01 0.250E+01 0.221E+02 0.876E+01 -.105E+01 -.407E+01 -.249E+01 -.102E-02 0.434E-04 -.196E-03
0.262E+02 -.415E+02 0.291E+02 -.257E+02 0.562E+02 -.330E+02 0.319E+00 -.167E+02 0.563E+01 -.408E-02 0.184E-02 -.443E-04
-.476E+02 -.494E+02 0.109E+03 0.181E+04 0.175E+04 -.387E+04 -.418E+02 -.410E+02 0.897E+02 0.713E-03 0.442E-03 -.972E-03
0.547E+01 0.101E+02 0.159E+02 -.473E+01 -.960E+01 -.224E+02 -.970E+00 -.363E+00 0.916E+01 -.880E-03 0.493E-03 0.422E-03
-.678E+01 0.233E+01 -.956E+01 0.180E+02 -.304E+01 0.334E+01 -.141E+02 0.953E+00 0.779E+01 0.235E-02 -.165E-02 0.983E-03
0.477E+02 0.432E+02 -.958E+02 -.181E+04 -.175E+04 0.386E+04 0.423E+02 0.405E+02 -.904E+02 0.722E-03 0.454E-03 -.927E-03
-.348E+02 -.807E+01 0.220E+02 0.386E+02 0.609E+01 -.249E+02 -.586E+01 0.251E+01 0.478E+01 0.138E-02 -.265E-02 0.338E-02
-.393E+01 0.612E+02 -.350E+02 0.428E+01 -.620E+02 0.350E+02 -.308E+00 0.133E+01 -.276E+00 0.669E-03 -.181E-02 0.321E-02
-.419E+01 -.202E+01 -.347E+01 0.184E+01 0.311E+01 0.522E+01 0.334E+01 -.140E+01 -.228E+01 -.105E-02 -.130E-03 -.459E-03
-.215E+02 -.989E+01 -.535E+02 0.238E+02 0.929E+01 0.561E+02 -.348E+01 0.990E+00 -.400E+01 -.624E-02 0.494E-02 0.309E-02
0.262E+02 -.112E+01 -.164E+02 -.257E+02 0.106E+01 0.161E+02 0.239E+01 -.177E+00 -.133E+01 0.190E-02 -.485E-03 -.607E-03
-.324E+01 -.106E+01 -.364E+01 0.321E+01 0.103E+01 0.362E+01 0.120E-01 0.156E-01 0.177E-01 0.364E-03 0.576E-03 0.256E-03
0.113E+01 0.134E+01 -.115E+01 -.117E+01 -.136E+01 0.115E+01 0.536E-02 0.168E-01 0.229E-01 -.418E-03 -.313E-03 0.191E-03
-.252E+01 0.194E+01 -.280E+01 0.172E+01 -.147E+01 0.241E+01 -.109E+00 0.744E-01 -.750E-01 -.261E-03 -.181E-03 -.114E-03
0.176E+02 -.792E+01 -.280E+01 -.170E+02 0.758E+01 0.271E+01 0.248E+01 -.119E+01 -.671E+00 -.574E-03 -.208E-02 -.566E-03
0.115E+02 -.118E+02 -.154E+02 -.992E+01 0.110E+02 0.139E+02 0.173E+00 -.998E-02 -.310E+00 0.569E-03 -.815E-03 0.874E-03
-.119E+01 -.649E+01 -.299E+01 0.119E+01 0.646E+01 0.298E+01 -.644E-02 0.726E-02 0.791E-02 0.415E-03 0.188E-03 0.219E-03
0.396E+01 0.988E+01 -.921E+01 -.349E+01 -.847E+01 0.781E+01 0.142E+00 0.365E+00 -.409E+00 -.169E-03 0.178E-03 -.456E-04
-.141E+02 0.579E-02 0.528E+01 0.136E+02 0.148E+00 -.511E+01 -.255E+01 0.912E+00 0.584E+00 -.342E-03 -.221E-02 -.509E-03
0.504E+01 0.738E+01 -.218E+01 -.493E+01 -.726E+01 0.221E+01 -.405E-01 -.183E-01 -.181E-01 -.213E-02 -.309E-03 0.492E-03
0.836E+00 -.448E+01 0.124E+00 -.846E+00 0.457E+01 -.232E+00 -.239E-02 0.206E-02 -.145E-01 0.436E-03 0.176E-03 -.166E-04
0.131E+02 0.353E+02 0.149E+01 -.133E+02 -.382E+02 -.891E+00 0.378E+00 0.443E+01 -.869E+00 -.135E-02 0.283E-03 0.309E-04
0.203E+01 -.724E+00 0.837E+01 -.301E+01 0.113E+01 -.797E+01 0.804E+00 -.682E-01 0.173E+00 0.433E-02 -.160E-02 -.110E-02
0.666E+00 0.609E+00 0.145E+01 -.644E+00 -.729E+00 -.135E+01 0.793E-02 0.565E-03 0.231E-02 0.237E-03 -.980E-04 -.119E-03
0.176E+01 -.930E+01 0.910E+01 -.178E+01 0.936E+01 -.911E+01 0.726E-02 -.115E-01 -.801E-02 0.113E-03 0.826E-04 -.180E-03
-.235E+01 -.184E+01 -.301E+01 0.281E+01 0.109E+01 0.291E+01 0.184E-01 -.158E+00 -.110E+00 -.117E-04 -.924E-04 -.207E-03
0.323E+01 -.606E+00 0.452E+00 -.322E+01 0.603E+00 -.400E+00 0.212E-01 -.207E-02 -.196E-02 -.208E-03 0.165E-03 0.209E-03
-.157E+01 -.131E+01 0.609E+01 0.175E+01 0.110E+01 -.580E+01 0.209E-01 -.153E-01 0.187E-01 -.239E-03 0.572E-03 -.618E-04
-.105E+01 -.983E+00 0.298E+01 0.993E+00 0.981E+00 -.287E+01 -.394E-01 0.197E-01 0.464E-01 -.336E-03 -.233E-04 0.131E-03
0.621E+01 -.419E+01 -.329E+01 -.608E+01 0.415E+01 0.317E+01 -.737E-02 -.998E-02 -.215E-01 -.507E-03 -.345E-04 -.148E-04
-.416E+01 -.517E+01 0.707E+01 0.406E+01 0.529E+01 -.711E+01 -.383E-01 0.216E-01 -.820E-01 -.723E-03 0.225E-02 -.126E-02
-.624E+01 0.655E+00 -.117E+02 0.797E+01 -.203E+01 0.140E+02 -.183E+01 0.144E+01 -.272E+01 0.164E-02 -.587E-03 0.242E-03
-.251E+00 -.984E+01 0.145E+02 -.116E+01 0.111E+02 -.168E+02 0.795E+00 -.137E+01 0.260E+01 0.223E-02 -.635E-03 -.126E-03
-.216E+02 0.308E+02 -.118E+02 0.248E+02 -.350E+02 0.134E+02 -.305E+01 0.408E+01 -.160E+01 -.125E-02 0.159E-02 -.476E-03
-----------------------------------------------------------------------------------------------
0.103E+02 0.197E+02 -.197E+02 0.121E-12 0.377E-12 0.769E-12 -.101E+02 -.197E+02 0.197E+02 -.547E-02 -.389E-02 0.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.026261 0.056025 0.119137
20.87785 3.53036 6.76165 0.575625 0.230826 0.574171
8.30867 1.97398 10.59075 -0.059034 0.334024 -0.034735
21.92649 7.86238 1.22337 -0.090151 0.138701 -0.059517
1.57399 14.19281 7.08067 -0.426169 -1.749669 -0.984065
4.55301 12.09150 12.34366 0.865662 -1.983844 1.750676
17.92360 6.87789 8.63181 1716.993909 1661.540978 -3676.049283
1.08307 11.76702 5.72256 -0.225983 0.117819 2.722442
11.80689 4.87155 3.01869 -2.818281 0.238635 1.581675
17.83610 6.79321 8.81915 -1716.895147 -1661.591965 3676.082351
15.72030 5.26233 12.93045 -2.040793 0.527359 1.939513
14.83895 3.04487 0.01059 0.039006 0.533541 -0.300563
9.11302 8.22312 12.38860 0.989713 -0.307082 -0.541704
6.20759 11.38845 14.50320 -1.163355 0.391413 -1.396367
10.59843 4.96503 3.69788 2.824777 -0.242313 -1.609390
9.89321 13.80725 1.04313 -0.016015 -0.006372 -0.006634
6.03952 3.78660 2.17315 -0.034599 -0.005191 0.023875
2.33455 3.75958 10.09927 -0.911965 0.547614 -0.462411
7.67499 4.50892 10.80996 3.092523 -1.526613 -0.766608
14.24249 5.82142 14.36357 1.762952 -0.853084 -1.750883
16.70371 9.47700 14.67488 -0.008618 -0.018962 -0.009655
0.59490 10.41252 7.28448 0.614891 1.766713 -1.804172
8.54210 4.11614 10.59442 -3.086022 1.064134 0.753211
5.22926 7.65281 13.56227 0.059738 0.106631 0.011977
15.87520 11.45959 9.70706 -0.014685 0.099783 -0.122064
4.42494 10.90895 12.54059 0.156325 1.538601 -0.268321
11.50443 7.32435 11.73592 -0.172056 0.332992 0.570340
15.15443 14.46282 7.23760 0.028155 -0.118917 0.098092
17.89937 8.94623 6.57138 -0.013266 0.051134 -0.010384
0.46521 4.90070 9.17311 0.477621 -0.912759 -0.209271
0.53824 9.68789 12.02746 0.023403 -0.004638 0.051034
7.04832 13.59210 8.98710 0.200369 -0.226188 0.308105
2.30441 2.02265 3.78074 -0.103269 0.018535 0.157331
2.29984 12.64101 0.45393 0.122701 -0.057138 -0.133565
8.19411 11.07301 10.64521 -0.144051 0.142065 -0.121662
13.12412 6.84766 12.63719 -0.101362 0.065259 -0.400760
12.70037 7.18565 11.99127 -0.618553 -0.136955 0.294171
0.57536 6.99554 1.56469 0.089743 -0.101090 0.003913
-----------------------------------------------------------------------------------
total drift: 0.104226 -0.013104 -0.006457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 557.3367421904 eV
energy without entropy= 558.3441138819 energy(sigma->0) = 557.67253275
d Force =-0.1971725E+05[ 0.115E+04,-0.406E+05] d Energy = 0.4916585E+04-0.246E+05
d Force =-0.1966727E+05[ 0.123E+04,-0.406E+05] d Ewald = 0.4967207E+04-0.246E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.185E+07 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 43.4863
eigenvalue spectrum of G is 0.0000 86.9726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.6318895E+03 (-0.4999327E+03)
number of electron 87.9999979 magnetization
augmentation part 1.8111849 magnetization
free energy = -0.745527657567E+02 energy without entropy= -0.739108602435E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3041271E+02 (-0.4988370E+02)
number of electron 87.9999911 magnetization
augmentation part 1.5988701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0636
2.0636
free energy = -0.104965476338E+03 energy without entropy= -0.104944101894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5029362E+03 (-0.3552446E+03)
number of electron 88.0000041 magnetization
augmentation part 2.2000198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.4523 0.4898
free energy = -0.607901696218E+03 energy without entropy= -0.607926149569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3029785E+03 (-0.5424305E+02)
number of electron 88.0000069 magnetization
augmentation part 2.6988854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.4728 0.5242 0.5242
free energy = -0.304923163582E+03 energy without entropy= -0.304842090131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1004341E+03 (-0.1593773E+02)
number of electron 87.9999999 magnetization
augmentation part 2.5994690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
2.4848 0.5743 0.5743 0.2434
free energy = -0.204489037239E+03 energy without entropy= -0.204433016572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.5913582E+02 (-0.8078951E+01)
number of electron 87.9999989 magnetization
augmentation part 3.2302250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
2.4930 0.5968 0.5968 0.2659 0.2178
free energy = -0.145353216036E+03 energy without entropy= -0.145017749451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2845261E+02 (-0.2290247E+01)
number of electron 88.0000015 magnetization
augmentation part 1.2467942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7523
2.5011 0.6622 0.6622 0.2735 0.2735 0.1412
free energy = -0.116900601300E+03 energy without entropy= -0.116997755464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1250442E+02 (-0.6325714E+01)
number of electron 87.9999970 magnetization
augmentation part 2.8218628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.5048 0.6881 0.6881 0.3141 0.3141 0.1565 0.0857
free energy = -0.104396182043E+03 energy without entropy= -0.104225081203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1287466E+02 (-0.1159733E+01)
number of electron 87.9999965 magnetization
augmentation part 2.9416332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
2.5047 0.6894 0.6894 0.3130 0.3130 0.1572 0.0871 0.0104
free energy = -0.915215178474E+02 energy without entropy= -0.913075319672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7612270E+00 (-0.2678885E-01)
number of electron 87.9999963 magnetization
augmentation part 2.9637548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5538
2.5040 0.6854 0.6854 0.3132 0.3132 0.1181 0.1181 0.1553 0.0914
free energy = -0.922827448042E+02 energy without entropy= -0.921181176302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6698997E+00 (-0.8091113E-01)
number of electron 87.9999963 magnetization
augmentation part 2.9595515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5209
2.5031 0.6820 0.6820 0.3097 0.3097 0.2024 0.2024 0.1570 0.0829 0.0780
free energy = -0.916128451419E+02 energy without entropy= -0.915673202238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.3784184E+00 (-0.3008225E-02)
number of electron 87.9999963 magnetization
augmentation part 2.9505736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5143
2.5051 0.6805 0.6805 0.3650 0.3650 0.2769 0.2769 0.1838 0.1150 0.1150
0.0940
free energy = -0.912344266986E+02 energy without entropy= -0.911409109119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3566223E+01 (-0.2266453E+01)
number of electron 87.9999975 magnetization
augmentation part 3.1625041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
2.5076 0.6812 0.6812 0.4758 0.4758 0.2583 0.2583 0.2137 0.1348 0.1348
0.0904 0.0904
free energy = -0.948006496197E+02 energy without entropy= -0.946331555040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3534841E+01 (-0.2434457E+00)
number of electron 87.9999968 magnetization
augmentation part 3.0691614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.5086 0.6844 0.6844 0.5692 0.5692 0.2971 0.2971 0.1618 0.1618 0.1535
0.1111 0.1015 0.1015
free energy = -0.912658089550E+02 energy without entropy= -0.910795571804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2647376E+01 (-0.3304910E+00)
number of electron 87.9999973 magnetization
augmentation part 3.0329968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
2.5133 0.8562 0.8562 0.6656 0.6656 0.3380 0.3380 0.2372 0.2372 0.1452
0.1452 0.0979 0.0979 0.0805
free energy = -0.886184331358E+02 energy without entropy= -0.884578773679E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2989268E+01 (-0.2148260E+01)
number of electron 87.9999987 magnetization
augmentation part 2.4377356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
2.5179 0.8841 0.8841 0.6801 0.6801 0.3750 0.3750 0.2575 0.2575 0.1601
0.1601 0.1243 0.0942 0.0942 0.0865
free energy = -0.856291654552E+02 energy without entropy= -0.854625185373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4804831E+01 (-0.1046376E+01)
number of electron 87.9999995 magnetization
augmentation part 1.5947235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4906
2.5156 0.9077 0.9077 0.6759 0.6759 0.4109 0.4109 0.2822 0.2002 0.2002
0.1400 0.1400 0.1062 0.0952 0.0952 0.0853
free energy = -0.808243345418E+02 energy without entropy= -0.808841387417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.6699779E+01 (-0.5009559E+00)
number of electron 87.9999958 magnetization
augmentation part 2.5982115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
2.5143 0.9789 0.9789 0.6421 0.6421 0.4743 0.4743 0.3267 0.2067 0.2067
0.1435 0.1435 0.0979 0.0979 0.1014 0.0831 0.0831
free energy = -0.741245554041E+02 energy without entropy= -0.739514123839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2471377E+01 (-0.6146459E+00)
number of electron 87.9999962 magnetization
augmentation part 2.8664801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4851
2.5148 1.1153 1.1153 0.6200 0.6200 0.5306 0.5306 0.3364 0.1976 0.1976
0.1718 0.1718 0.1355 0.1355 0.0927 0.0927 0.0841 0.0700
free energy = -0.716531785658E+02 energy without entropy= -0.713851715737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.3140162E+01 (-0.7642540E+00)
number of electron 87.9999948 magnetization
augmentation part 2.4063476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
2.5147 1.1494 1.1494 0.5640 0.5640 0.5876 0.5876 0.3131 0.2023 0.2023
0.2260 0.1440 0.1440 0.1362 0.0946 0.0946 0.0956 0.0772 0.0717
free energy = -0.685130170302E+02 energy without entropy= -0.681357580420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7484503E+00 (-0.9250143E+00)
number of electron 87.9999987 magnetization
augmentation part 1.3261963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.5140 1.1739 1.1739 0.5897 0.5897 0.6089 0.6089 0.3369 0.2333 0.2333
0.1788 0.1788 0.1489 0.1075 0.1075 0.1198 0.0948 0.0948 0.0835 0.0665
free energy = -0.692614673681E+02 energy without entropy= -0.689652201668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1116950E+01 (-0.1432522E+01)
number of electron 87.9999944 magnetization
augmentation part 2.6745430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
2.5140 1.1750 1.1750 0.5902 0.5902 0.6093 0.6093 0.3362 0.2339 0.2339
0.1786 0.1786 0.1494 0.1080 0.1080 0.1204 0.0947 0.0947 0.0835 0.0665
0.0040
free energy = -0.681445177765E+02 energy without entropy= -0.680457175352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1442318E+00 (-0.5936991E-02)
number of electron 87.9999944 magnetization
augmentation part 2.6795660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4306
2.5138 1.1936 1.1936 0.5862 0.5862 0.6120 0.6120 0.3279 0.2232 0.2232
0.1757 0.1757 0.1620 0.1240 0.1240 0.1219 0.0952 0.0952 0.0897 0.0897
0.0826 0.0668
free energy = -0.682887496104E+02 energy without entropy= -0.681938231005E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7623501E-01 (-0.1496423E+00)
number of electron 87.9999952 magnetization
augmentation part 2.7023682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4204
2.5136 1.2020 1.2020 0.5867 0.5867 0.6133 0.6133 0.3288 0.1835 0.1835
0.2145 0.2145 0.1821 0.1821 0.1494 0.1207 0.0996 0.0996 0.0954 0.0954
0.0830 0.0669 0.0538
free energy = -0.683649846244E+02 energy without entropy= -0.682805008975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8792629E+00 (-0.4013524E-01)
number of electron 87.9999951 magnetization
augmentation part 2.6747435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
2.5141 1.2193 1.2193 0.5786 0.5786 0.6056 0.6056 0.3716 0.3716 0.3499
0.2322 0.2322 0.1736 0.1736 0.1522 0.1208 0.1208 0.1174 0.0940 0.0940
0.0834 0.0760 0.0760 0.0670
free energy = -0.674857216989E+02 energy without entropy= -0.673321762206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2096767E+00 (-0.2233974E+00)
number of electron 87.9999951 magnetization
augmentation part 2.6855518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
2.5147 1.2319 1.2319 0.6444 0.6444 0.6116 0.6116 0.4908 0.4908 0.3379
0.2542 0.2542 0.1685 0.1685 0.1702 0.1339 0.1339 0.1284 0.0937 0.0937
0.0860 0.0860 0.0765 0.0765 0.0672
free energy = -0.672760449748E+02 energy without entropy= -0.672158890203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1616402E+01 (-0.1886869E+00)
number of electron 87.9999950 magnetization
augmentation part 2.7366695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4347
2.5160 1.2974 1.2974 0.7435 0.7435 0.6086 0.6086 0.5156 0.5156 0.3079
0.2686 0.2686 0.2140 0.1657 0.1657 0.1337 0.1337 0.1365 0.0900 0.0900
0.0913 0.0913 0.0855 0.0731 0.0731 0.0666
free energy = -0.656596432795E+02 energy without entropy= -0.655055140150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9287889E+00 (-0.2630937E+00)
number of electron 87.9999946 magnetization
augmentation part 2.6362587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4310
2.5206 1.3198 1.3198 0.8159 0.8159 0.5799 0.5799 0.5484 0.5484 0.3291
0.2759 0.2759 0.1695 0.1695 0.1788 0.1431 0.1431 0.1184 0.1075 0.1075
0.0947 0.0947 0.0792 0.0792 0.0801 0.0751 0.0668
free energy = -0.647308544226E+02 energy without entropy= -0.643887624008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1067718E+01 (-0.2020454E+00)
number of electron 87.9999938 magnetization
augmentation part 2.3774434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4267
2.5227 1.3565 1.3565 0.8375 0.8375 0.5737 0.5737 0.5654 0.5654 0.3413
0.2759 0.2759 0.1781 0.1781 0.1534 0.1534 0.1636 0.1316 0.1316 0.1228
0.0930 0.0930 0.0853 0.0853 0.0668 0.0774 0.0774 0.0756
free energy = -0.636631368007E+02 energy without entropy= -0.633524584160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6882538E-01 (-0.2194832E+00)
number of electron 87.9999947 magnetization
augmentation part 2.5952788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4310
2.5254 1.4091 1.4091 0.8790 0.8790 0.5778 0.5778 0.5888 0.5888 0.3419
0.2726 0.2726 0.2521 0.2521 0.1645 0.1645 0.1779 0.1347 0.1347 0.1404
0.0930 0.0930 0.0951 0.0951 0.0789 0.0789 0.0807 0.0669 0.0742
free energy = -0.635943114193E+02 energy without entropy= -0.632633936208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5374129E+00 (-0.1307316E+00)
number of electron 87.9999936 magnetization
augmentation part 2.4684746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4299
2.5273 1.4378 1.4378 0.9316 0.9316 0.5711 0.5711 0.5755 0.5755 0.3272
0.3272 0.2829 0.2829 0.2570 0.2570 0.1612 0.1612 0.1392 0.1392 0.1350
0.1157 0.0949 0.0949 0.0988 0.0805 0.0805 0.0822 0.0790 0.0668 0.0735
free energy = -0.630568985633E+02 energy without entropy= -0.626842794628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1529722E+01 (-0.9416515E+00)
number of electron 87.9999958 magnetization
augmentation part 2.4436396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4338
2.5284 1.5599 1.5599 0.9473 0.9473 0.6020 0.6020 0.5966 0.5966 0.3450
0.3450 0.2829 0.2829 0.2601 0.2601 0.1623 0.1623 0.1413 0.1413 0.1208
0.1208 0.1202 0.0944 0.0944 0.0970 0.0970 0.0791 0.0791 0.0807 0.0668
0.0733
free energy = -0.645866202862E+02 energy without entropy= -0.644097149982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6391443E+00 (-0.5018228E+00)
number of electron 87.9999960 magnetization
augmentation part 2.5333116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
2.5318 1.5088 1.5088 1.1382 1.1382 0.6875 0.6875 0.6369 0.6369 0.3684
0.3684 0.2925 0.2682 0.2682 0.2079 0.1826 0.1826 0.1637 0.1637 0.1480
0.1372 0.1372 0.0940 0.0940 0.0961 0.0961 0.0945 0.0798 0.0798 0.0819
0.0668 0.0728
free energy = -0.639474760283E+02 energy without entropy= -0.636866799291E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3456393E+01 (-0.6313485E+00)
number of electron 87.9999928 magnetization
augmentation part 1.5105053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.5418 1.6347 1.6347 1.0351 1.0351 0.6311 0.6311 0.5997 0.5997 0.3655
0.3655 0.3828 0.2613 0.2613 0.2077 0.2077 0.1625 0.1625 0.1663 0.1426
0.1426 0.1196 0.1196 0.1064 0.0957 0.0957 0.0800 0.0800 0.0847 0.0847
0.0802 0.0668 0.0727
free energy = -0.674038692680E+02 energy without entropy= -0.671950835946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 35) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2467605E+01 (-0.1183818E+01)
number of electron 87.9999966 magnetization
augmentation part 2.5384817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4368
2.5441 1.6513 1.6513 1.1200 1.1200 0.6632 0.6632 0.5848 0.5848 0.3950
0.3950 0.3025 0.3025 0.2971 0.2971 0.2394 0.2394 0.1616 0.1616 0.1563
0.1352 0.1352 0.1151 0.0908 0.0908 0.0932 0.0932 0.0940 0.0940 0.0797
0.0797 0.0807 0.0668 0.0730
free energy = -0.649362646074E+02 energy without entropy= -0.647709258164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 36) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1020498E+01 (-0.2235307E+00)
number of electron 87.9999971 magnetization
augmentation part 2.2870636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4407
2.5520 1.6457 1.6457 1.1719 1.1719 0.6846 0.6846 0.6303 0.6303 0.4090
0.4090 0.3813 0.3813 0.3161 0.3161 0.2308 0.2308 0.1616 0.1616 0.1315
0.1315 0.1464 0.1437 0.0989 0.0989 0.1003 0.0932 0.0932 0.0958 0.0958
0.0796 0.0796 0.0809 0.0668 0.0729
free energy = -0.639157667025E+02 energy without entropy= -0.636912958202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1401553E+01 (-0.1426182E+00)
number of electron 87.9999970 magnetization
augmentation part 2.2651105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4332
2.5514 1.5455 1.5455 1.2279 1.2279 0.6983 0.6983 0.6511 0.6511 0.4318
0.4318 0.3625 0.3625 0.3085 0.3085 0.2347 0.2347 0.1624 0.1624 0.1627
0.1627 0.1465 0.1347 0.1347 0.0966 0.0966 0.1068 0.0934 0.0934 0.0956
0.0956 0.0796 0.0796 0.0808 0.0668 0.0730
free energy = -0.625142136682E+02 energy without entropy= -0.622751291481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1174071E-01 (-0.2236107E+00)
number of electron 87.9999948 magnetization
augmentation part 1.3500750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4234
2.5509 1.5726 1.5726 1.2003 1.2003 0.7011 0.7011 0.6440 0.6440 0.4451
0.4451 0.3629 0.3629 0.3103 0.3103 0.2293 0.2293 0.1835 0.1835 0.1628
0.1628 0.1455 0.1341 0.1341 0.0211 0.0970 0.0970 0.1056 0.0936 0.0936
0.0956 0.0956 0.0796 0.0796 0.0808 0.0668 0.0730
free energy = -0.625259543788E+02 energy without entropy= -0.620582736051E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 39) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5741132E+00 (-0.8250207E-01)
number of electron 87.9999956 magnetization
augmentation part 1.9174446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
2.5581 1.5116 1.5116 1.2157 1.2157 0.7052 0.7052 0.6593 0.6593 0.4708
0.4708 0.3421 0.3421 0.3200 0.3200 0.2827 0.2300 0.2300 0.1631 0.1631
0.1737 0.1737 0.1326 0.1326 0.0955 0.0955 0.1106 0.0942 0.0942 0.0976
0.0976 0.0931 0.0797 0.0797 0.0809 0.0668 0.0729 0.0540
free energy = -0.619518411594E+02 energy without entropy= -0.614755744279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8714366E+00 (-0.1615460E+00)
number of electron 87.9999949 magnetization
augmentation part 1.3379110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
2.5578 1.5139 1.5139 1.2178 1.2178 0.7048 0.7048 0.6580 0.6580 0.4728
0.4728 0.3448 0.3448 0.3224 0.3224 0.2737 0.2302 0.2302 0.1632 0.1632
0.1780 0.1780 0.1328 0.1328 0.0209 0.0953 0.0953 0.1113 0.0942 0.0942
0.0970 0.0970 0.0797 0.0797 0.0877 0.0810 0.0729 0.0668 0.0633
free energy = -0.628232777836E+02 energy without entropy= -0.622971881712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4437750E+00 (-0.7006737E-02)
number of electron 87.9999950 magnetization
augmentation part 1.3074873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4036
2.5580 1.5037 1.5037 1.2208 1.2208 0.7045 0.7045 0.6725 0.6725 0.4662
0.4662 0.3551 0.3551 0.3262 0.3262 0.2777 0.2293 0.2293 0.1631 0.1631
0.1737 0.1737 0.1003 0.1003 0.1327 0.1327 0.0959 0.0959 0.1113 0.0941
0.0941 0.1014 0.0969 0.0969 0.0797 0.0797 0.0809 0.0668 0.0729 0.0463
free energy = -0.623795027719E+02 energy without entropy= -0.617928320655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4034218E-01 (-0.8963560E-02)
number of electron 87.9999949 magnetization
augmentation part 1.2474751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
2.5582 1.5089 1.5089 1.2154 1.2154 0.7046 0.7046 0.6582 0.6582 0.4816
0.4816 0.3692 0.3692 0.3257 0.3257 0.2702 0.2311 0.2311 0.1539 0.1539
0.1629 0.1629 0.1721 0.1721 0.1318 0.1318 0.0956 0.0956 0.1044 0.1044
0.1084 0.0938 0.0938 0.0943 0.0943 0.0797 0.0797 0.0808 0.0668 0.0729
0.0440
free energy = -0.624198449490E+02 energy without entropy= -0.617845078264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4970881E+00 (-0.2912834E-01)
number of electron 87.9999951 magnetization
augmentation part 1.4496238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4100
2.5602 1.4049 1.4049 1.3225 1.3225 0.7252 0.7252 0.6025 0.6025 0.5977
0.5977 0.4689 0.4689 0.3596 0.3596 0.2868 0.2868 0.2993 0.2366 0.2366
0.1630 0.1630 0.1754 0.1754 0.1333 0.1333 0.1219 0.0970 0.0970 0.0936
0.0936 0.1035 0.0937 0.0937 0.0954 0.0954 0.0797 0.0797 0.0808 0.0668
0.0729 0.0444
free energy = -0.619227568171E+02 energy without entropy= -0.613069563277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 44) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1319617E+01 (-0.2512069E+00)
number of electron 87.9999950 magnetization
augmentation part 0.6666404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4211
2.5536 1.5047 1.5047 1.3460 1.3460 0.8440 0.8440 0.6846 0.6846 0.6487
0.6487 0.4260 0.4260 0.3532 0.3532 0.2955 0.2955 0.2983 0.2983 0.2431
0.2431 0.1627 0.1627 0.1576 0.1332 0.1332 0.1303 0.0959 0.0959 0.1047
0.1047 0.0444 0.0943 0.0943 0.0797 0.0797 0.0947 0.0947 0.0961 0.0668
0.0729 0.0808 0.0874
free energy = -0.632423738355E+02 energy without entropy= -0.626441022293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9877431E+00 (-0.6532319E-01)
number of electron 87.9999950 magnetization
augmentation part 1.0418314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4167
2.5532 1.5017 1.5017 1.3347 1.3347 0.8978 0.8978 0.6861 0.6861 0.6679
0.6679 0.4207 0.4207 0.3825 0.3825 0.3454 0.2850 0.2850 0.2374 0.2374
0.1976 0.1976 0.1631 0.1631 0.1350 0.1350 0.1175 0.1175 0.1206 0.0956
0.0956 0.1049 0.0938 0.0938 0.0956 0.0956 0.0444 0.0797 0.0797 0.0808
0.0668 0.0729 0.0819 0.0819
free energy = -0.622546307632E+02 energy without entropy= -0.615084734840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7643159E+00 (-0.2154282E+00)
number of electron 87.9999949 magnetization
augmentation part 1.0479046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
1.6608 1.3702 1.3702 0.7538 0.7538 0.6815 0.6815 0.4957 0.4957 0.3703
0.3703 0.2732 0.2732 0.2845 0.2845 0.1901 0.1901 0.2099 0.1281 0.1281
0.1713 0.1713 0.1067 0.1067 0.1440 0.1173 0.1173 0.0393 0.0393 0.1061
0.1061 0.0453 0.0770 0.0770 0.0570 0.0956 0.0870 0.0764 0.0764 0.0688
free energy = -0.630189467052E+02 energy without entropy= -0.625029574269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2763427E+01 (-0.9937153E-01)
number of electron 87.9999942 magnetization
augmentation part 1.0220984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
1.6130 1.3687 1.3687 0.7434 0.7434 0.6921 0.6921 0.4946 0.4946 0.3719
0.3719 0.2801 0.2801 0.2836 0.2836 0.1957 0.1957 0.2145 0.1409 0.1409
0.1850 0.1850 0.0397 0.0397 0.0854 0.0854 0.1441 0.1186 0.1186 0.1270
0.0425 0.0747 0.0747 0.0573 0.1004 0.0981 0.0687 0.0744 0.0800 0.0854
0.0884
free energy = -0.657823740431E+02 energy without entropy= -0.653689453225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 48) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.9145711E+00 (-0.1027395E-01)
number of electron 87.9999943 magnetization
augmentation part 1.0770455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
1.7226 1.4034 1.4034 0.7927 0.7927 0.7375 0.7375 0.4879 0.4879 0.3469
0.3469 0.3335 0.3335 0.2874 0.2874 0.2797 0.2797 0.2036 0.2036 0.1948
0.1504 0.1504 0.0728 0.0728 0.1245 0.1245 0.1442 0.1328 0.1328 0.0624
0.0624 0.0414 0.0757 0.0757 0.1065 0.0988 0.0988 0.0547 0.0866 0.0755
0.0755 0.0688
free energy = -0.648678029887E+02 energy without entropy= -0.644088878284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 49) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1130657E+01 (-0.7814182E-01)
number of electron 87.9999944 magnetization
augmentation part 0.9929086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
1.7230 1.4418 1.4418 0.7777 0.7777 0.7703 0.7703 0.4797 0.4797 0.4177
0.4177 0.3166 0.3166 0.2980 0.2980 0.2744 0.2744 0.2272 0.2099 0.2099
0.1524 0.1524 0.0738 0.0738 0.1276 0.1276 0.0280 0.1373 0.1373 0.1393
0.0778 0.0778 0.0488 0.0744 0.0744 0.1035 0.0942 0.0942 0.0896 0.0778
0.0778 0.0662 0.0696
free energy = -0.637371456684E+02 energy without entropy= -0.631295827809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 50) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1855458E+00 (-0.6982126E-02)
number of electron 87.9999945 magnetization
augmentation part 0.9919854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
1.6723 1.5920 1.5920 1.0427 1.0427 0.7169 0.7169 0.5254 0.5254 0.4699
0.4699 0.3596 0.3596 0.2979 0.2979 0.2966 0.2966 0.2548 0.2548 0.2035
0.2035 0.1556 0.1556 0.1538 0.1538 0.0752 0.0752 0.1239 0.1239 0.1406
0.1312 0.0383 0.0669 0.0669 0.0753 0.0753 0.1018 0.1018 0.1013 0.0532
0.0863 0.0756 0.0756 0.0687
free energy = -0.635515998871E+02 energy without entropy= -0.628570721055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 51) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2006393E+01 (-0.7429386E-01)
number of electron 87.9999948 magnetization
augmentation part 1.0687787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3199
1.9016 1.1997 1.1997 0.7782 0.7782 0.7275 0.7275 0.5744 0.5744 0.4259
0.3198 0.3198 0.2310 0.2310 0.2589 0.2589 0.1839 0.1839 0.1754 0.1754
0.1556 0.0935 0.0935 0.0574 0.0574 0.1177 0.1177 0.1087 0.1087 0.0186
0.0279 0.0769 0.0769 0.0506 0.0506 0.0824 0.0824 0.0657 0.0657 0.0625
free energy = -0.615452069223E+02 energy without entropy= -0.609516502286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 52) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1712314E+01 (-0.3751068E+00)
number of electron 87.9999969 magnetization
augmentation part 2.0350879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.8118 1.3017 1.3017 0.9896 0.6868 0.6868 0.5812 0.5812 0.6393 0.6393
0.3903 0.3903 0.2436 0.2436 0.2587 0.2587 0.1677 0.1677 0.1601 0.1601
0.1768 0.1675 0.0616 0.0616 0.0952 0.0952 0.0186 0.1161 0.1161 0.1215
0.0279 0.0408 0.0731 0.0731 0.0508 0.0642 0.0642 0.0637 0.0905 0.0905
0.0843
free energy = -0.598328933157E+02 energy without entropy= -0.591420280380E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 53) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5919777E+00 (-0.1563585E+00)
number of electron 87.9999961 magnetization
augmentation part 2.1615527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
1.9589 1.3417 1.3417 1.0039 0.6047 0.6047 0.6327 0.6327 0.6428 0.6428
0.3844 0.3844 0.3001 0.3001 0.2796 0.2796 0.1469 0.1469 0.2023 0.2023
0.1644 0.1644 0.1667 0.1231 0.1231 0.1351 0.1146 0.1146 0.0185 0.0727
0.0727 0.0318 0.0318 0.0864 0.0864 0.0720 0.0720 0.0704 0.0704 0.0507
0.0568 0.0622
free energy = -0.604248710640E+02 energy without entropy= -0.598543710093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 54) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1905872E+00 (-0.2308203E-01)
number of electron 87.9999966 magnetization
augmentation part 2.0560790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
1.9331 1.4199 1.4199 1.0939 0.6352 0.6352 0.6205 0.6205 0.4876 0.4876
0.3559 0.3559 0.3783 0.3783 0.3886 0.3886 0.1198 0.1198 0.2071 0.2071
0.1645 0.1645 0.1717 0.1717 0.1648 0.1324 0.1031 0.1031 0.0180 0.0305
0.0305 0.0714 0.0714 0.0413 0.0998 0.0998 0.0530 0.0689 0.0689 0.0868
0.0868 0.0706 0.0706
free energy = -0.602342838352E+02 energy without entropy= -0.595164694100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 55) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5683022E-01 (-0.1472135E-01)
number of electron 87.9999969 magnetization
augmentation part 2.0577826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3507
2.0004 1.5254 1.5254 0.9221 0.9221 0.7504 0.7504 0.4669 0.4669 0.5415
0.4970 0.4970 0.3560 0.3560 0.3244 0.3244 0.2793 0.2793 0.1564 0.1564
0.2002 0.2002 0.1881 0.1637 0.1637 0.1018 0.1018 0.1371 0.0629 0.0629
0.0182 0.1100 0.1100 0.0311 0.0311 0.0849 0.0849 0.0526 0.0526 0.0825
0.0818 0.0818 0.0615 0.0686
free energy = -0.601774536195E+02 energy without entropy= -0.594837082386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 56) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1293353E+00 (-0.1040842E+00)
number of electron 87.9999976 magnetization
augmentation part 1.4520009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2755
1.1074 0.9285 0.8436 0.8436 0.6142 0.6142 0.6246 0.5168 0.5168 0.4149
0.4149 0.3428 0.2983 0.2983 0.2743 0.2136 0.2136 0.1072 0.1072 0.1569
0.1569 0.1278 0.1278 0.1302 0.0683 0.0683 0.0216 0.0503 0.0503 0.0314
0.0579 0.0579 0.0963 0.0963 0.0914 0.0914 0.0430 0.0545 0.0725 0.0725
free energy = -0.600481183127E+02 energy without entropy= -0.590604228757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 57) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2545248E+00 (-0.1661861E+00)
number of electron 87.9999966 magnetization
augmentation part 2.3225426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
1.1223 1.0529 1.0529 0.7785 0.7107 0.7107 0.5158 0.5158 0.5197 0.5197
0.4389 0.4389 0.2989 0.2989 0.3223 0.2344 0.2344 0.1082 0.1082 0.1636
0.1577 0.1426 0.1426 0.1298 0.1298 0.1022 0.1022 0.0619 0.0619 0.0236
0.0236 0.0492 0.0492 0.0328 0.0462 0.0839 0.0839 0.0713 0.0713 0.0798
0.0798
free energy = -0.603026431622E+02 energy without entropy= -0.597281107980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 58) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3543933E+00 (-0.1287039E+00)
number of electron 87.9999982 magnetization
augmentation part 1.7062918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
1.3469 0.9567 0.9567 0.7510 0.7510 0.7738 0.4913 0.4913 0.5025 0.5025
0.5275 0.5275 0.2928 0.2928 0.3234 0.2529 0.2399 0.2399 0.1771 0.1547
0.1547 0.0967 0.0967 0.1295 0.1295 0.1385 0.0570 0.0570 0.0945 0.0945
0.0986 0.0986 0.0236 0.0236 0.0328 0.0401 0.0550 0.0550 0.0911 0.0798
0.0671 0.0671
free energy = -0.599482498212E+02 energy without entropy= -0.590207250971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 59) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4970826E-02 (-0.1159988E-01)
number of electron 87.9999981 magnetization
augmentation part 1.8253577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3141
1.4811 1.2272 0.8678 0.8678 0.8358 0.8358 0.6445 0.6445 0.4461 0.4461
0.5031 0.5031 0.3698 0.3698 0.3245 0.3046 0.3046 0.2216 0.2216 0.1930
0.1710 0.1328 0.1328 0.0951 0.0951 0.1270 0.1270 0.0759 0.0759 0.0200
0.0263 0.0263 0.0382 0.0382 0.0926 0.0926 0.1060 0.0483 0.0626 0.0626
0.0790 0.0790 0.0878
free energy = -0.599532206470E+02 energy without entropy= -0.590069483409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 60) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3245786E-01 (-0.2004229E-01)
number of electron 87.9999978 magnetization
augmentation part 1.9013538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3334
1.4675 1.4675 0.9811 0.9811 0.8637 0.8637 0.6469 0.6469 0.5931 0.5931
0.4473 0.4473 0.4197 0.4197 0.3610 0.3034 0.3034 0.2938 0.2315 0.2315
0.1715 0.1715 0.1771 0.0984 0.0984 0.1256 0.1256 0.1327 0.0599 0.0599
0.0187 0.0215 0.0363 0.0363 0.0996 0.0996 0.0523 0.0523 0.0654 0.0654
0.0820 0.0820 0.0798 0.0928
free energy = -0.599856785074E+02 energy without entropy= -0.591550979404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 61) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8156881E-01 (-0.2464805E-01)
number of electron 87.9999984 magnetization
augmentation part 1.7185096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
1.1666 1.1666 1.1635 0.8311 0.7763 0.7763 0.5004 0.5004 0.4457 0.4457
0.4334 0.3669 0.3669 0.3345 0.3345 0.2041 0.2041 0.1601 0.1390 0.1390
0.1095 0.1095 0.0794 0.0794 0.0645 0.0645 0.0186 0.0227 0.0227 0.0241
0.1020 0.1020 0.0629 0.0629 0.0551 0.0551 0.0919 0.0839 0.0758 0.0758
free energy = -0.599041096931E+02 energy without entropy= -0.590628005509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 62) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3006641E-01 (-0.1479345E+00)
number of electron 87.9999965 magnetization
augmentation part 2.0663026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3029
1.5924 1.0664 1.0664 0.8225 0.8225 0.7306 0.5111 0.5111 0.4652 0.4652
0.4360 0.3607 0.3607 0.3467 0.3467 0.2573 0.2573 0.2089 0.1560 0.1331
0.1331 0.1117 0.1117 0.0851 0.0851 0.0622 0.0622 0.1005 0.1005 0.1033
0.0648 0.0648 0.0175 0.0221 0.0221 0.0264 0.0666 0.0666 0.0585 0.0585
0.0794
free energy = -0.598740432795E+02 energy without entropy= -0.591180250165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 63) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6663348E-02 (-0.1317007E-01)
number of electron 87.9999965 magnetization
augmentation part 1.9292803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
1.6229 1.1118 1.1118 0.8209 0.7552 0.7552 0.6379 0.6379 0.4701 0.4701
0.5192 0.3968 0.3968 0.3625 0.3625 0.3826 0.2800 0.2800 0.1993 0.1530
0.1190 0.1190 0.1263 0.1263 0.1021 0.0955 0.0955 0.0752 0.0752 0.0595
0.0595 0.0198 0.0198 0.0185 0.0282 0.0599 0.0599 0.0715 0.0715 0.0592
0.0592 0.0791
free energy = -0.598807066271E+02 energy without entropy= -0.590755868245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 64) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1375363E-02 (-0.4554120E-02)
number of electron 87.9999964 magnetization
augmentation part 1.8627386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3382
1.7281 1.3383 1.3383 0.9751 0.8264 0.8264 0.5152 0.5152 0.5690 0.5690
0.4727 0.4727 0.4827 0.3828 0.3828 0.3193 0.3193 0.3221 0.2170 0.2170
0.1502 0.0958 0.0958 0.1131 0.1131 0.1152 0.1152 0.1113 0.0950 0.0950
0.0622 0.0622 0.0215 0.0215 0.0237 0.0194 0.0613 0.0613 0.0656 0.0656
0.0780 0.0509 0.0608
free energy = -0.598793312636E+02 energy without entropy= -0.590824656418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 65) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3328412E-01 (-0.5648623E-02)
number of electron 87.9999965 magnetization
augmentation part 1.7548107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
1.7459 1.5774 1.5774 1.1760 0.8798 0.8798 0.5112 0.5112 0.4741 0.4741
0.5169 0.5169 0.4397 0.4397 0.3903 0.3903 0.3219 0.3219 0.2515 0.2515
0.1728 0.1728 0.1518 0.1518 0.1011 0.1011 0.0564 0.0564 0.1005 0.1005
0.1044 0.0737 0.0737 0.0180 0.0184 0.0240 0.0284 0.0579 0.0579 0.0597
0.0597 0.0604 0.0779 0.0714
free energy = -0.598460471389E+02 energy without entropy= -0.589973024857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 66) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7154821E-01 (-0.3649199E-02)
number of electron 87.9999968 magnetization
augmentation part 1.7059937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.1885 1.1885 1.0738 1.0738 0.9614 0.9614 0.6204 0.6204 0.4258 0.4258
0.4239 0.4239 0.3433 0.3433 0.2361 0.2361 0.2719 0.2349 0.1532 0.1532
0.1666 0.1097 0.0946 0.0946 0.0632 0.0632 0.0516 0.0516 0.0141 0.0202
0.0202 0.0267 0.0741 0.0741 0.0819 0.0718 0.0633 0.0633 0.0531 0.0557
free energy = -0.597744989245E+02 energy without entropy= -0.589010742226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 67) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4508011E-01 (-0.2855473E-01)
number of electron 87.9999972 magnetization
augmentation part 1.4517254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
1.3516 1.1916 1.1916 1.0370 1.0370 0.6171 0.6171 0.6545 0.4484 0.4484
0.5179 0.3990 0.3990 0.2242 0.2242 0.2874 0.2874 0.2739 0.2304 0.2304
0.2082 0.1847 0.0845 0.0845 0.0140 0.0161 0.0161 0.0526 0.0526 0.0818
0.0818 0.0265 0.0864 0.0864 0.0412 0.0622 0.0622 0.0815 0.0728 0.0577
0.0577
free energy = -0.598195790361E+02 energy without entropy= -0.589223584472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 68) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9866570E-01 (-0.4111269E-02)
number of electron 87.9999972 magnetization
augmentation part 1.5524876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
1.9627 1.2412 1.2412 1.1508 1.1508 0.7371 0.6877 0.6877 0.5310 0.5310
0.4085 0.4085 0.2431 0.2431 0.3289 0.3289 0.3352 0.2532 0.2532 0.2319
0.2319 0.1540 0.1540 0.1292 0.0685 0.0685 0.0494 0.0494 0.0156 0.0187
0.0187 0.0229 0.0929 0.0929 0.0738 0.0738 0.0825 0.0706 0.0572 0.0572
0.0589 0.0537
free energy = -0.597209133355E+02 energy without entropy= -0.588206777329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 69) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1760191E-01 (-0.3338263E-02)
number of electron 87.9999974 magnetization
augmentation part 1.5600553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
2.1315 1.2451 1.2451 1.2994 1.1972 1.1972 0.7033 0.6040 0.6040 0.5644
0.4618 0.4618 0.3448 0.3448 0.2808 0.2808 0.3385 0.3385 0.2048 0.2048
0.2378 0.2378 0.1897 0.1897 0.0619 0.0619 0.0147 0.0190 0.0190 0.0248
0.0801 0.0801 0.0558 0.0558 0.0757 0.0757 0.0815 0.0815 0.0762 0.0532
0.0532 0.0543 0.0543
free energy = -0.597385152503E+02 energy without entropy= -0.588245484735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 70) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7079549E-01 (-0.7452996E-02)
number of electron 87.9999973 magnetization
augmentation part 1.6281597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3910
2.2784 1.2270 1.2270 1.5882 1.3312 1.1724 1.1724 0.5620 0.5620 0.4809
0.4809 0.4332 0.4332 0.3869 0.3869 0.3559 0.2472 0.2472 0.2754 0.2754
0.2156 0.2156 0.2096 0.1667 0.1667 0.1046 0.0601 0.0601 0.0892 0.0892
0.0135 0.0169 0.0169 0.0257 0.0559 0.0559 0.0654 0.0654 0.0793 0.0793
0.0725 0.0552 0.0552 0.0462
free energy = -0.596677197574E+02 energy without entropy= -0.587252808587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 71) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8821048E-03 (-0.9692111E-02)
number of electron 87.9999969 magnetization
augmentation part 1.8065348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3325
1.6719 1.4601 1.1250 1.1250 0.6416 0.6416 0.6350 0.6350 0.5728 0.5728
0.4097 0.3291 0.3291 0.3158 0.3158 0.2886 0.2886 0.2443 0.2443 0.1352
0.1352 0.1549 0.1079 0.1079 0.0140 0.0140 0.0217 0.0314 0.0314 0.0513
0.0513 0.0365 0.0589 0.0589 0.0928 0.0858 0.0729 0.0673 0.0673 0.0569
free energy = -0.596668376526E+02 energy without entropy= -0.587478781090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 72) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5274512E-01 (-0.1506572E-01)
number of electron 87.9999968 magnetization
augmentation part 1.6967727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3556
2.1226 1.4540 1.0152 1.0152 1.1492 0.9520 0.5844 0.5844 0.5819 0.5819
0.3594 0.3594 0.2427 0.2427 0.3159 0.3159 0.3791 0.3458 0.2979 0.1858
0.1858 0.1603 0.1603 0.0908 0.0908 0.0141 0.0141 0.0697 0.0697 0.0225
0.0349 0.0349 0.0473 0.0473 0.0365 0.0816 0.0816 0.0715 0.0617 0.0617
0.0565
free energy = -0.597195827770E+02 energy without entropy= -0.587820234875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 73) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4388842E-01 (-0.9201634E-02)
number of electron 87.9999969 magnetization
augmentation part 1.7390558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3710
2.1372 1.3364 1.3364 1.3376 1.2574 0.7533 0.7533 0.5858 0.5858 0.5457
0.5039 0.3369 0.3369 0.3506 0.3506 0.3014 0.3014 0.3124 0.3124 0.2345
0.1603 0.1603 0.1167 0.1167 0.1509 0.1105 0.0656 0.0656 0.0130 0.0130
0.0311 0.0311 0.0238 0.0360 0.0467 0.0467 0.0882 0.0759 0.0694 0.0694
0.0631 0.0600
free energy = -0.596756943587E+02 energy without entropy= -0.587224398993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 74) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1366311E-01 (-0.7267245E-03)
number of electron 87.9999970 magnetization
augmentation part 1.7154145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3820
2.0312 1.3543 1.3543 1.1824 1.1824 1.1720 1.1720 0.6146 0.6146 0.4804
0.4804 0.3705 0.3705 0.2677 0.2677 0.3536 0.3536 0.2961 0.2961 0.2893
0.2893 0.1619 0.1619 0.1627 0.1627 0.0803 0.0803 0.0835 0.0835 0.0158
0.0158 0.0203 0.0304 0.0304 0.0356 0.0381 0.0803 0.0803 0.0587 0.0587
0.0712 0.0588 0.0631
free energy = -0.596893574675E+02 energy without entropy= -0.587115465619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 75) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7122755E-02 (-0.1365151E-02)
number of electron 87.9999971 magnetization
augmentation part 1.6810176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3957
2.1257 1.2692 1.2692 1.2239 1.2239 1.3837 1.2682 0.7563 0.7563 0.4741
0.4741 0.4217 0.4217 0.3265 0.3265 0.3647 0.3647 0.3112 0.3112 0.2635
0.2635 0.2084 0.1547 0.1547 0.1885 0.0558 0.0558 0.1055 0.1055 0.1058
0.0542 0.0542 0.0125 0.0159 0.0266 0.0246 0.0356 0.0775 0.0775 0.0604
0.0604 0.0518 0.0645 0.0593
free energy = -0.596964802224E+02 energy without entropy= -0.586953741111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 76) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5069524E-02 (-0.3897895E-03)
number of electron 87.9999970 magnetization
augmentation part 1.6804063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
2.4475 1.5326 1.5326 0.9798 0.9798 0.7648 0.7648 0.4107 0.4107 0.2530
0.2530 0.3984 0.3984 0.3610 0.3610 0.3363 0.3010 0.1773 0.1773 0.2534
0.2095 0.2095 0.1485 0.1282 0.0815 0.0323 0.0323 0.0701 0.0701 0.0625
0.0625 0.0104 0.0655 0.0533 0.0533 0.0472 0.0145 0.0245 0.0245 0.0266
free energy = -0.596914106980E+02 energy without entropy= -0.586802699007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 77) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5235296E-02 (-0.4391536E-02)
number of electron 87.9999968 magnetization
augmentation part 1.7567889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3663
2.4419 1.5800 1.5800 1.0144 1.0144 0.7938 0.7938 0.2717 0.2717 0.4151
0.4151 0.4223 0.3849 0.3849 0.3452 0.3452 0.1818 0.1818 0.2934 0.2452
0.2452 0.2118 0.2118 0.1298 0.1298 0.0376 0.0376 0.0107 0.0794 0.0156
0.0673 0.0673 0.0213 0.0283 0.0283 0.0660 0.0493 0.0493 0.0560 0.0506
0.0477
free energy = -0.596861754020E+02 energy without entropy= -0.586827283229E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 78) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5984052E-02 (-0.5265650E-03)
number of electron 87.9999967 magnetization
augmentation part 1.7830740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3755
2.3717 1.5416 1.5416 1.1695 1.1695 0.8214 0.8214 0.2685 0.2685 0.4100
0.4100 0.4600 0.4048 0.4048 0.3764 0.3764 0.2656 0.2656 0.2807 0.2807
0.2030 0.2030 0.2604 0.2368 0.1187 0.1057 0.0742 0.0742 0.0098 0.0098
0.0831 0.0240 0.0240 0.0282 0.0379 0.0379 0.0654 0.0575 0.0575 0.0529
0.0503 0.0477
free energy = -0.596921594545E+02 energy without entropy= -0.587012045845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 79) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2789515E-02 (-0.1446630E-03)
number of electron 87.9999967 magnetization
augmentation part 1.7823994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3869
2.3435 1.5336 1.5336 0.9732 0.9732 0.9357 0.9357 0.8505 0.2715 0.2715
0.5457 0.4921 0.4921 0.3920 0.3920 0.4264 0.3371 0.3371 0.1859 0.1859
0.2333 0.2333 0.2832 0.2832 0.2509 0.1236 0.1097 0.0833 0.0696 0.0696
0.0105 0.0118 0.0199 0.0199 0.0365 0.0365 0.0289 0.0572 0.0572 0.0608
0.0461 0.0500 0.0538
free energy = -0.596893699395E+02 energy without entropy= -0.586942254389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 80) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1483870E-02 (-0.4182746E-03)
number of electron 87.9999969 magnetization
augmentation part 1.7796388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
2.3350 1.5712 1.5712 1.4111 1.4111 0.7683 0.7683 0.7562 0.7562 0.2768
0.2768 0.5231 0.5231 0.3803 0.3803 0.4274 0.3412 0.3412 0.3669 0.2912
0.1815 0.1815 0.2331 0.2331 0.2157 0.2157 0.1204 0.0948 0.0948 0.0111
0.0111 0.0688 0.0688 0.0219 0.0219 0.0657 0.0657 0.0383 0.0383 0.0554
0.0554 0.0504 0.0297 0.0383
free energy = -0.596878860699E+02 energy without entropy= -0.586910720490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 81) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3251022E-02 (-0.1608353E-03)
number of electron 87.9999970 magnetization
augmentation part 1.7695223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3448
2.4079 1.6023 1.0419 0.8563 0.8563 0.6720 0.6720 0.5790 0.2239 0.2239
0.4165 0.4165 0.3905 0.3905 0.3493 0.3493 0.3323 0.2081 0.2081 0.2210
0.2210 0.1860 0.1202 0.1095 0.1095 0.0888 0.0102 0.0102 0.0159 0.0159
0.0230 0.0298 0.0298 0.0577 0.0577 0.0697 0.0451 0.0627 0.0562 0.0562
free energy = -0.596911370923E+02 energy without entropy= -0.586936054624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 82) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1078360E-01 (-0.7506737E-03)
number of electron 87.9999971 magnetization
augmentation part 1.7815584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3512
2.4270 1.5994 1.0121 0.8617 0.8617 0.7139 0.6580 0.6580 0.2714 0.2714
0.4578 0.4578 0.4008 0.4008 0.3924 0.3924 0.3313 0.2043 0.2043 0.2378
0.2378 0.1919 0.1919 0.1133 0.1067 0.1067 0.0109 0.0109 0.0191 0.0191
0.0246 0.0336 0.0336 0.0855 0.0379 0.0624 0.0624 0.0700 0.0524 0.0524
0.0616
free energy = -0.597019206938E+02 energy without entropy= -0.587109114340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 83) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4496453E-02 (-0.3535098E-03)
number of electron 87.9999970 magnetization
augmentation part 1.8012842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
2.2606 1.6715 1.0127 0.9850 0.9850 0.7476 0.7264 0.7264 0.3065 0.3065
0.5451 0.5451 0.4030 0.4030 0.4273 0.4273 0.3380 0.3380 0.2648 0.2648
0.2021 0.2021 0.2381 0.1403 0.1181 0.0905 0.0905 0.0111 0.0111 0.0224
0.0224 0.0228 0.0228 0.0810 0.0329 0.0611 0.0611 0.0635 0.0635 0.0423
0.0529 0.0529
free energy = -0.596974242404E+02 energy without entropy= -0.587135227473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 84) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8462471E-03 (-0.1335886E-03)
number of electron 87.9999971 magnetization
augmentation part 1.7955348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3761
2.2627 1.6912 1.1092 0.9567 0.9567 0.8767 0.7810 0.7810 0.3110 0.3110
0.5775 0.5775 0.5081 0.5081 0.3958 0.3958 0.2856 0.2856 0.3300 0.3300
0.2072 0.2072 0.2537 0.2537 0.1390 0.0905 0.0905 0.0774 0.0774 0.0810
0.0112 0.0112 0.0185 0.0185 0.0224 0.0362 0.0362 0.0315 0.0615 0.0564
0.0564 0.0518 0.0518
free energy = -0.596965779933E+02 energy without entropy= -0.587128713357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 85) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4137089E-02 (-0.6608667E-04)
number of electron 87.9999972 magnetization
augmentation part 1.7837473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3868
2.2637 1.7226 1.1446 1.0386 1.0386 1.0411 0.7771 0.7771 0.6072 0.6072
0.3043 0.3043 0.4832 0.4832 0.4823 0.3994 0.3994 0.3770 0.2334 0.2334
0.3184 0.2452 0.2452 0.2413 0.2413 0.1474 0.0915 0.0915 0.0841 0.0115
0.0115 0.0196 0.0196 0.0243 0.0243 0.0657 0.0657 0.0333 0.0656 0.0520
0.0520 0.0446 0.0554 0.0512
free energy = -0.597007150825E+02 energy without entropy= -0.587076377032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 86) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1130124E-02 (-0.2456936E-04)
number of electron 87.9999972 magnetization
augmentation part 1.7775464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3452
1.9503 1.3355 1.0164 0.9397 0.9397 0.7349 0.7349 0.3761 0.3761 0.5386
0.4797 0.4469 0.4469 0.4035 0.4035 0.3832 0.3210 0.2483 0.2483 0.2152
0.2152 0.1143 0.1143 0.0988 0.0047 0.0377 0.0377 0.0109 0.0217 0.0274
0.0274 0.0808 0.0808 0.0578 0.0578 0.0671 0.0671 0.0449 0.0540 0.0486
free energy = -0.597018452062E+02 energy without entropy= -0.587058407734E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 87) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2363203E-02 (-0.5792778E-03)
number of electron 87.9999974 magnetization
augmentation part 1.7734259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3564
1.9608 1.1307 1.1307 1.1842 1.0383 0.7313 0.7313 0.7248 0.2818 0.2818
0.5565 0.4877 0.4877 0.4303 0.4303 0.2777 0.2777 0.3805 0.3259 0.3259
0.2167 0.2167 0.0949 0.0949 0.0988 0.0435 0.0435 0.0102 0.0102 0.0216
0.0277 0.0277 0.0739 0.0739 0.0489 0.0489 0.0721 0.0593 0.0593 0.0449
0.0486
free energy = -0.597042084092E+02 energy without entropy= -0.587132013655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 88) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1412282E-02 (-0.4180259E-03)
number of electron 87.9999972 magnetization
augmentation part 1.7710343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
1.9293 1.1920 1.1920 1.2272 0.9363 0.7085 0.7085 0.6232 0.6232 0.6874
0.2700 0.2700 0.5374 0.4667 0.4667 0.3049 0.3049 0.3989 0.3686 0.3048
0.3048 0.2091 0.2091 0.0952 0.0952 0.0504 0.0504 0.0981 0.0115 0.0115
0.0185 0.0271 0.0720 0.0720 0.0724 0.0495 0.0495 0.0561 0.0561 0.0435
0.0435 0.0499
free energy = -0.597027961276E+02 energy without entropy= -0.587098364135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 89) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4794078E-04 (-0.8970110E-04)
number of electron 87.9999972 magnetization
augmentation part 1.7871826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3893
1.9757 1.9757 1.2104 1.2104 0.9368 0.8062 0.8062 0.6341 0.6341 0.5809
0.5809 0.2552 0.2552 0.4745 0.4745 0.4811 0.3316 0.3316 0.3991 0.3688
0.2834 0.2773 0.2081 0.2081 0.1139 0.1139 0.0976 0.0114 0.0114 0.0551
0.0551 0.0217 0.0257 0.0257 0.0474 0.0474 0.0733 0.0585 0.0585 0.0441
0.0655 0.0509 0.0617
free energy = -0.597027481868E+02 energy without entropy= -0.587175861725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 90) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9191279E-03 (-0.6231334E-04)
number of electron 87.9999972 magnetization
augmentation part 1.7980386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
2.0669 2.0669 1.4361 1.2632 1.0305 0.8235 0.8235 0.7065 0.7065 0.6453
0.6453 0.2659 0.2659 0.4669 0.4669 0.4562 0.4316 0.3515 0.3515 0.3270
0.3270 0.2896 0.2896 0.2338 0.1513 0.1513 0.1038 0.1038 0.0118 0.0118
0.0198 0.0198 0.0561 0.0561 0.0318 0.0722 0.0446 0.0446 0.0590 0.0590
0.0448 0.0448 0.0654 0.0596
free energy = -0.597036673147E+02 energy without entropy= -0.587223772393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 91) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4102025E-03 (-0.4865478E-04)
number of electron 87.9999971 magnetization
augmentation part 1.8070652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.1158 1.7733 1.3926 1.1701 1.0509 1.0509 0.5850 0.5850 0.5286 0.5286
0.4436 0.4436 0.2136 0.2136 0.4439 0.3752 0.3514 0.2988 0.2509 0.2509
0.2040 0.1322 0.1322 0.1065 0.0127 0.0159 0.0198 0.0261 0.0414 0.0414
0.0604 0.0604 0.0787 0.0753 0.0753 0.0693 0.0632 0.0459 0.0459 0.0455
free energy = -0.597040775172E+02 energy without entropy= -0.587277140227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 92) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9239012E-04 (-0.2268881E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8327581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
2.1062 1.7433 1.3882 1.2112 1.0805 1.0805 0.5967 0.5967 0.5538 0.5538
0.4599 0.4599 0.4190 0.4190 0.2224 0.2224 0.3994 0.3032 0.3032 0.2409
0.2409 0.1678 0.1278 0.1278 0.1159 0.0126 0.0168 0.0205 0.0251 0.0412
0.0412 0.0777 0.0777 0.0603 0.0603 0.0689 0.0429 0.0609 0.0463 0.0550
0.0550
free energy = -0.597039851271E+02 energy without entropy= -0.587381154957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 93) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1189313E-02 (-0.5035674E-04)
number of electron 87.9999972 magnetization
augmentation part 1.8292331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4011
2.1062 1.7282 1.5132 1.2896 1.0224 1.0113 1.0113 0.5180 0.5180 0.5620
0.5620 0.5592 0.2153 0.2153 0.4256 0.4256 0.4264 0.3471 0.3011 0.3011
0.2465 0.2465 0.1707 0.1401 0.1401 0.0958 0.0130 0.0169 0.0777 0.0777
0.0211 0.0249 0.0424 0.0424 0.0703 0.0546 0.0546 0.0581 0.0581 0.0387
0.0459 0.0493
free energy = -0.597051744406E+02 energy without entropy= -0.587391276900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 94) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3916313E-03 (-0.8511642E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8263491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4148
2.1353 1.6538 1.6538 1.3207 1.1002 1.1002 1.0469 0.6380 0.5873 0.5873
0.2374 0.2374 0.5480 0.4498 0.4498 0.4715 0.4715 0.4090 0.3505 0.3169
0.3169 0.2512 0.2512 0.1676 0.1218 0.1218 0.0939 0.0846 0.0130 0.0168
0.0196 0.0261 0.0430 0.0430 0.0719 0.0687 0.0591 0.0591 0.0548 0.0494
0.0494 0.0411 0.0462
free energy = -0.597055660719E+02 energy without entropy= -0.587373334533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 95) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2613521E-03 (-0.2949533E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8253347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
2.1285 1.6722 1.6722 1.4652 1.1087 1.1087 0.9358 0.9358 0.5873 0.5873
0.2236 0.2236 0.5610 0.5187 0.5187 0.4397 0.4397 0.4767 0.4078 0.3418
0.3136 0.3136 0.2450 0.2024 0.2024 0.1515 0.1033 0.1033 0.0820 0.0130
0.0182 0.0195 0.0242 0.0437 0.0437 0.0721 0.0667 0.0578 0.0578 0.0414
0.0463 0.0544 0.0517 0.0517
free energy = -0.597058274240E+02 energy without entropy= -0.587373104250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 96) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1231985E-03 (-0.1438711E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8242924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
1.8403 1.6432 1.4260 1.1063 0.8840 0.7112 0.7112 0.2248 0.2248 0.5564
0.5564 0.5128 0.5128 0.4644 0.4122 0.3960 0.3960 0.3077 0.3077 0.3315
0.2505 0.2196 0.0760 0.0760 0.0929 0.0126 0.0709 0.0709 0.0209 0.0242
0.0425 0.0425 0.0337 0.0677 0.0677 0.0637 0.0438 0.0438 0.0516 0.0516
free energy = -0.597059506224E+02 energy without entropy= -0.587364723019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 97) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4224346E-04 (-0.1041656E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8222175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
1.8852 1.6473 1.4773 1.1972 0.9409 0.7649 0.7649 0.5646 0.5646 0.2269
0.2269 0.5238 0.5238 0.5200 0.4658 0.3628 0.3628 0.3930 0.3930 0.3086
0.3086 0.2426 0.1610 0.0751 0.0751 0.0900 0.0127 0.0216 0.0216 0.0409
0.0409 0.0678 0.0678 0.0345 0.0435 0.0435 0.0541 0.0541 0.0687 0.0664
0.0614
free energy = -0.597059928659E+02 energy without entropy= -0.587358117925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 98) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2160989E-04 (-0.4383942E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8226572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4005
1.8865 1.6519 1.3873 1.3873 1.1994 0.8931 0.7677 0.6472 0.5664 0.5664
0.2056 0.2056 0.5188 0.5188 0.4855 0.4855 0.4012 0.4012 0.3899 0.3101
0.3101 0.2739 0.2235 0.1661 0.0959 0.0959 0.0123 0.0461 0.0461 0.0205
0.0222 0.0838 0.0354 0.0413 0.0413 0.0656 0.0656 0.0489 0.0525 0.0580
0.0717 0.0678
free energy = -0.597060144758E+02 energy without entropy= -0.587357834107E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 99) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3953972E-05 (-0.2173689E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8226572 magnetization
free energy = -0.597060184298E+02 energy without entropy= -0.587353184675E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0483 2 -95.6397 3 -62.8796 4 -62.0395 5 -62.7865
6 -61.6072 7 -62.1941 8 -62.2940 9 -61.8866 10 -61.3967
11 -80.3332 12 -80.1079 13 -80.0172 14 -80.0221 15 -44.0198
16 -41.7104 17 -41.4103 18 -41.8449 19 -43.5378 20 -42.3828
21 -41.6145 22 -41.1044 23 -43.5506 24 -41.6590 25 -42.4070
26 -43.8581 27 -43.0586 28 -41.3841 29 -41.3993 30 -41.8033
31 -41.4694 32 -41.5433 33 -41.3691 34 -41.6790 35 -41.9098
36 -43.1355 37 -43.0391 38 -43.2455
E-fermi : -5.7471 XC(G=0): -2.0137 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9664 2.00000
2 -20.6916 2.00000
3 -20.6768 2.00000
4 -20.6678 2.00000
5 -16.7207 2.00000
6 -16.3660 2.00000
7 -16.2532 2.00000
8 -15.6043 2.00000
9 -14.4730 2.00000
10 -14.3940 2.00000
11 -14.3474 2.00000
12 -13.4310 2.00000
13 -12.6870 2.00000
14 -12.3549 2.00000
15 -11.6383 2.00000
16 -10.8012 2.00000
17 -8.0257 2.00000
18 -8.0029 2.00000
19 -7.9220 2.00000
20 -7.7340 2.00000
21 -7.5302 2.00000
22 -7.0273 2.00000
23 -6.9602 2.00000
24 -6.4404 2.00001
25 -6.3567 2.00014
26 -6.2749 2.00122
27 -6.1300 2.02087
28 -6.0533 2.05252
29 -5.9543 2.05699
30 -5.9347 2.03484
31 -5.9224 2.01429
32 -5.8744 1.87137
33 -5.8514 1.76322
34 -5.8468 1.73869
35 -5.8380 1.68805
36 -5.8263 1.61569
37 -5.8139 1.53163
38 -5.7979 1.41467
39 -5.7841 1.30737
40 -5.7778 1.25631
41 -5.7611 1.11815
42 -5.7525 1.04563
43 -5.7462 0.99266
44 -5.7361 0.90749
45 -5.7272 0.83225
46 -5.7226 0.79437
47 -5.7211 0.78187
48 -5.7091 0.68508
49 -5.7084 0.67926
50 -5.6977 0.59613
51 -5.6911 0.54651
52 -5.6905 0.54187
53 -5.6749 0.43093
54 -5.6706 0.40191
55 -5.6670 0.37863
56 -5.6612 0.34247
57 -5.6490 0.27064
58 -5.6333 0.18871
59 -5.6179 0.12091
60 -5.6085 0.08539
61 -5.5433 -0.05393
62 -5.4389 -0.05159
63 -5.2358 -0.00179
64 -5.2243 -0.00137
65 -5.0439 -0.00001
66 -5.0426 -0.00001
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.925 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.001 0.000 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.323 0.001 0.001
0.001 0.001 0.001 8.208 0.001 0.001 15.327 0.002
0.000 0.000 0.001 0.001 8.205 0.001 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.512 0.191 -0.017 -0.022 0.002 0.003 0.006 0.000
0.191 0.025 0.004 0.001 -0.002 0.001 0.001 -0.000
-0.017 0.004 0.490 -0.023 -0.024 0.030 -0.002 -0.001
-0.022 0.001 -0.023 0.426 -0.034 -0.002 0.027 -0.002
0.002 -0.002 -0.024 -0.034 0.505 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -113.34469 22.87885 -278.49652 -167.36608 -132.12136 0.29551
Hartree 840.93578 950.71301 704.48546 -120.55210 -88.59268 -6.57763
E(xc) -294.62790 -294.53206 -295.18116 -0.51051 -0.52613 0.33897
Local -1587.29175 -1861.05279 -1297.25699 278.84607 229.86854 -4.36788
n-local -16.24356 -17.67699 -9.80779 0.62084 1.62330 -2.88589
augment 11.44346 11.22469 11.39712 0.51823 0.83791 1.10681
Kinetic 1135.05799 1158.88043 1134.36404 11.61614 -5.13700 8.97886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1643717 -23.6585673 -24.5895373 3.1725907 5.9525838 -3.1112578
in kB -5.8793019 -7.6576202 -7.9589493 1.0268794 1.9266858 -1.0070276
external PRESSURE = -7.1652905 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.239E+01 -.682E+00 0.169E+02 -.245E+01 0.527E+00 -.172E+02 0.841E-01 0.218E+00 0.365E+00 0.185E-02 0.179E-03 -.166E-02
0.111E+02 -.341E+02 0.304E+02 -.118E+02 0.352E+02 -.323E+02 0.114E+01 -.322E+01 0.408E+01 -.247E-02 0.187E-02 -.465E-04
-.341E+01 0.204E+02 0.588E+01 0.359E+01 -.212E+02 -.573E+01 -.250E+00 0.730E+00 -.198E+00 0.299E-02 -.746E-03 -.759E-03
0.208E+02 -.161E+02 0.615E+01 -.308E+02 0.293E+02 -.111E+02 0.101E+02 -.134E+02 0.504E+01 -.260E-02 -.173E-02 0.920E-03
-.891E+01 -.142E+02 -.430E+01 0.104E+02 0.171E+02 0.571E+01 -.212E+01 -.481E+01 -.232E+01 -.280E-02 -.680E-03 0.662E-03
0.281E+02 -.502E+02 0.326E+02 -.266E+02 0.701E+02 -.368E+02 0.474E+00 -.167E+02 0.574E+01 -.653E-02 0.202E-02 -.492E-02
0.137E+02 -.102E+02 0.128E+02 -.278E+02 0.137E+02 -.174E+02 0.159E+02 -.384E+01 0.513E+01 0.510E-02 -.111E-01 0.750E-02
0.711E+01 0.185E+02 0.182E+02 -.594E+01 -.175E+02 -.261E+02 -.148E+01 -.102E+01 0.109E+02 -.403E-02 -.176E-02 -.264E-03
-.217E+02 0.261E+01 -.262E+01 0.389E+02 -.373E+01 -.689E+01 -.153E+02 0.102E+01 0.852E+01 0.207E-02 0.250E-02 0.152E-02
0.138E+02 0.190E+02 -.228E+02 -.140E+02 -.260E+02 0.289E+02 0.322E+00 0.913E+01 -.804E+01 -.277E-02 -.139E-02 0.200E-02
-.477E+02 -.181E+02 0.400E+02 0.539E+02 0.152E+02 -.450E+02 -.912E+01 0.367E+01 0.781E+01 0.471E-02 0.131E-01 -.110E-01
-.642E+01 0.592E+02 -.364E+02 0.672E+01 -.600E+02 0.366E+02 -.216E+00 0.133E+01 -.512E+00 0.528E-02 0.882E-02 -.877E-02
-.348E+01 -.719E+00 -.434E+01 0.772E+00 0.186E+01 0.611E+01 0.383E+01 -.149E+01 -.231E+01 0.112E-01 -.432E-03 -.176E-02
-.252E+02 -.762E+01 -.591E+02 0.282E+02 0.706E+01 0.625E+02 -.457E+01 0.994E+00 -.527E+01 -.345E-02 0.111E-02 0.106E-02
0.356E+02 -.205E+01 -.223E+02 -.428E+02 0.255E+01 0.263E+02 0.545E+01 -.406E+00 -.304E+01 0.212E-02 0.250E-03 -.567E-03
-.316E+01 -.105E+01 -.375E+01 0.314E+01 0.103E+01 0.372E+01 0.128E-01 0.143E-01 0.174E-01 0.104E-02 -.470E-04 0.905E-04
0.113E+01 0.113E+01 -.106E+01 -.117E+01 -.116E+01 0.106E+01 0.940E-02 0.178E-01 0.245E-01 -.321E-03 0.140E-03 0.503E-04
-.373E+01 0.240E+00 -.401E+01 0.275E+01 0.348E+00 0.352E+01 -.142E+00 0.109E+00 -.938E-01 -.707E-03 0.562E-04 0.249E-03
0.228E+02 -.119E+02 -.417E+01 -.337E+02 0.171E+02 0.696E+01 0.594E+01 -.288E+01 -.155E+01 0.324E-03 -.143E-03 -.358E-04
0.153E+02 -.141E+02 -.190E+02 -.131E+02 0.131E+02 0.170E+02 0.420E+00 -.924E-01 -.535E+00 0.307E-02 0.173E-02 -.372E-02
-.198E+01 -.516E+01 -.261E+01 0.199E+01 0.512E+01 0.261E+01 -.974E-02 0.121E-01 -.249E-02 -.181E-03 -.236E-03 -.134E-02
0.628E+01 0.151E+02 -.114E+02 -.574E+01 -.134E+02 0.998E+01 0.216E+00 0.591E+00 -.587E+00 -.138E-02 -.425E-03 0.457E-04
-.191E+02 0.325E+01 0.641E+01 0.301E+02 -.824E+01 -.909E+01 -.599E+01 0.262E+01 0.144E+01 0.772E-03 0.216E-03 -.950E-04
0.516E+01 0.757E+01 -.223E+01 -.506E+01 -.744E+01 0.226E+01 -.401E-01 -.157E-01 -.168E-01 -.142E-02 -.840E-03 0.442E-03
-.303E+02 0.106E+02 -.122E+02 0.320E+02 -.110E+02 0.128E+02 -.339E+01 0.132E+01 -.148E+01 -.210E-01 0.637E-02 -.827E-02
0.169E+02 0.422E+02 0.396E+01 -.185E+02 -.530E+02 -.271E+01 0.105E+01 0.716E+01 -.823E+00 -.184E-02 0.799E-04 -.108E-02
0.566E+00 0.625E-01 0.843E+01 -.182E+01 0.390E+00 -.805E+01 0.809E+00 -.801E-01 0.174E+00 0.446E-02 0.926E-04 -.116E-02
0.219E+00 -.348E+01 0.463E+01 -.224E+00 0.303E+01 -.427E+01 0.119E-01 -.604E-01 0.497E-01 -.565E-03 -.516E-02 0.396E-02
0.966E+00 0.308E+00 0.159E+01 -.972E+00 -.296E+00 -.159E+01 -.293E-02 -.173E-02 0.999E-02 -.181E-02 0.127E-02 0.128E-02
-.173E+00 -.729E+01 -.359E+01 0.906E+00 0.641E+01 0.378E+01 0.828E-01 -.166E+00 -.567E-01 -.104E-02 0.577E-03 0.181E-03
0.457E+01 0.621E+00 0.104E+01 -.456E+01 -.626E+00 -.988E+00 0.207E-01 -.321E-02 -.267E-02 -.150E-02 -.321E-03 0.494E-03
-.136E+01 -.134E+01 0.609E+01 0.155E+01 0.112E+01 -.579E+01 0.247E-01 -.167E-01 0.173E-01 0.611E-03 -.881E-04 -.320E-03
-.133E+01 -.141E+01 0.380E+01 0.133E+01 0.139E+01 -.376E+01 -.231E-01 0.137E-01 0.334E-01 -.483E-03 0.273E-03 -.268E-03
0.660E+01 -.389E+01 -.348E+01 -.646E+01 0.385E+01 0.338E+01 -.839E-02 -.138E-01 -.182E-01 -.142E-02 -.221E-03 0.243E-03
-.376E+01 -.474E+01 0.691E+01 0.365E+01 0.489E+01 -.697E+01 -.374E-01 0.227E-01 -.841E-01 0.143E-02 0.123E-02 -.126E-02
-.852E+01 0.119E+01 -.106E+02 0.106E+02 -.272E+01 0.131E+02 -.207E+01 0.151E+01 -.278E+01 0.308E-02 0.411E-03 -.101E-02
-.124E+01 -.869E+01 0.150E+02 -.408E+00 0.101E+02 -.175E+02 0.102E+01 -.139E+01 0.264E+01 0.328E-02 0.743E-03 -.103E-02
-.205E+02 0.302E+02 -.116E+02 0.234E+02 -.339E+02 0.130E+02 -.294E+01 0.393E+01 -.154E+01 -.476E-02 0.522E-02 -.201E-02
-----------------------------------------------------------------------------------------------
0.768E+00 0.152E+02 -.207E+02 0.568E-13 -.142E-13 0.231E-13 -.754E+00 -.152E+02 0.208E+02 -.973E-02 0.229E-01 -.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.025101 0.062956 0.116188
20.90563 3.54142 6.78926 0.432571 -2.134848 2.243558
8.30583 1.99009 10.58908 -0.065037 -0.060200 -0.048201
21.92214 7.86907 1.22050 0.127546 -0.149390 0.049131
1.55341 14.10828 7.03321 -0.622407 -1.971340 -0.909450
4.59563 11.99588 12.42906 1.962860 3.175542 1.528350
14.78727 11.87940 9.23342 1.779488 -0.372364 0.483184
1.07216 11.77268 5.85396 -0.300940 0.025212 2.964758
11.67104 4.88305 3.09494 1.769347 -0.098421 -0.985562
20.97707 1.78934 8.21919 0.103244 2.202758 -1.930850
15.61523 5.29008 13.03045 -2.906199 0.783430 2.799793
14.84092 3.07059 -0.00400 0.086466 0.526838 -0.365128
9.16109 8.20816 12.36240 1.132898 -0.352487 -0.546700
6.15059 11.40769 14.43471 -1.567840 0.439793 -1.876464
10.73460 4.95335 3.62031 -1.761574 0.096203 0.960167
9.89244 13.80695 1.04281 -0.010834 -0.004772 -0.005202
6.03785 3.78635 2.17430 -0.032891 -0.006434 0.025997
2.29053 3.78602 10.07695 -1.119872 0.697615 -0.578516
7.82422 4.43526 10.77297 -4.958426 2.281896 1.248651
14.33420 5.77787 14.27288 2.626427 -1.136137 -2.484206
16.70330 9.47608 14.67441 -0.005846 -0.019685 -0.007745
0.62461 10.49788 7.19738 0.750926 2.247910 -2.018591
8.39320 4.16750 10.63077 4.974841 -2.370673 -1.248564
5.23213 7.65792 13.56284 0.056175 0.109396 0.015723
15.87450 11.46440 9.70118 -1.769111 0.878023 -0.904911
4.43249 10.98274 12.52780 -0.542361 -3.667836 0.427196
11.49540 7.34056 11.76344 -0.435976 0.372533 0.552472
15.15579 14.45709 7.24233 0.006700 -0.516506 0.409455
17.89876 8.94868 6.57087 -0.011155 0.011543 0.014457
0.48832 4.85668 9.16307 0.814034 -1.041989 0.134602
0.53937 9.68766 12.02992 0.023191 -0.008226 0.052524
7.05799 13.58117 9.00195 0.218143 -0.243027 0.317287
2.29942 2.02355 3.78832 -0.022473 -0.006307 0.080165
2.30574 12.63826 0.44752 0.127494 -0.061720 -0.123434
8.18717 11.07989 10.63931 -0.146726 0.174482 -0.145225
13.11906 6.85098 12.61760 0.019471 -0.029157 -0.241105
12.67099 7.17896 12.00565 -0.628613 -0.019674 0.100557
0.57970 6.99066 1.56488 -0.128640 0.185061 -0.104364
-----------------------------------------------------------------------------------
total drift: 0.004738 0.002454 -0.010405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7060184298 eV
energy without entropy= -58.7353184675 energy(sigma->0) = -59.38245178
d Force = 0.7088748E+03[-0.168E+02, 0.143E+04] d Energy = 0.6170428E+03 0.918E+02
d Force = 0.8002508E+03[ 0.143E+03, 0.146E+04] d Ewald = 0.8832922E+03-0.830E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.952E+01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0042
eigenvalue spectrum of G is 0.0042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4240201E+01 (-0.6453937E+02)
number of electron 87.9999984 magnetization
augmentation part 1.7702043 magnetization
free energy = -0.639462152351E+02 energy without entropy= -0.632107123018E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4542550E+02 (-0.2009858E+02)
number of electron 87.9999935 magnetization
augmentation part 1.9697169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2642
0.2642
free energy = -0.109371718641E+03 energy without entropy= -0.109308322129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2726863E+02 (-0.5151026E+01)
number of electron 87.9999911 magnetization
augmentation part 1.8914901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2102
0.2574 0.1631
free energy = -0.821030857757E+02 energy without entropy= -0.818821341582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8017600E+01 (-0.2228893E+01)
number of electron 88.0000017 magnetization
augmentation part 1.7280125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.3323 0.1578 0.1083
free energy = -0.740854856813E+02 energy without entropy= -0.740838166643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3146585E+01 (-0.1370810E+01)
number of electron 87.9999978 magnetization
augmentation part 2.3059481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1856
0.3423 0.1628 0.1628 0.0746
free energy = -0.709389009265E+02 energy without entropy= -0.707459188394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4804392E+01 (-0.9789122E+00)
number of electron 87.9999953 magnetization
augmentation part 2.5939090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1562
0.3136 0.1712 0.1712 0.0624 0.0624
free energy = -0.661345093838E+02 energy without entropy= -0.656909978993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1119402E+01 (-0.8815132E-01)
number of electron 87.9999930 magnetization
augmentation part 2.0054735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1657
0.2644 0.2644 0.2501 0.0804 0.0804 0.0545
free energy = -0.650151075794E+02 energy without entropy= -0.642649100432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8178116E+00 (-0.3546860E+00)
number of electron 87.9999999 magnetization
augmentation part 1.5947677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
0.4094 0.4094 0.2085 0.0981 0.0981 0.0544 0.0408
free energy = -0.658329191782E+02 energy without entropy= -0.653612813177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1018505E+01 (-0.4704113E+00)
number of electron 87.9999959 magnetization
augmentation part 2.2011754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.4151 0.4151 0.1563 0.1563 0.0900 0.0900 0.0493 0.0407
free energy = -0.648144145490E+02 energy without entropy= -0.640605385490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4945566E+00 (-0.2521778E+00)
number of electron 87.9999974 magnetization
augmentation part 2.4257646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1822
0.4414 0.4414 0.2191 0.2191 0.0859 0.0859 0.0535 0.0535 0.0401
free energy = -0.643198579412E+02 energy without entropy= -0.637554011940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1705438E+00 (-0.2529093E+00)
number of electron 87.9999977 magnetization
augmentation part 1.8318789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
0.5372 0.5372 0.2343 0.2343 0.0935 0.0935 0.0792 0.0584 0.0386 0.0386
free energy = -0.641493141588E+02 energy without entropy= -0.634831367109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4790915E+00 (-0.1513613E+00)
number of electron 87.9999982 magnetization
augmentation part 1.8483161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2004
0.6071 0.6071 0.2105 0.1995 0.1995 0.0890 0.0890 0.0704 0.0548 0.0385
0.0385
free energy = -0.636702226286E+02 energy without entropy= -0.627389228027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1405737E+00 (-0.1524243E+00)
number of electron 87.9999965 magnetization
augmentation part 1.7752441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2033
0.6651 0.6651 0.2399 0.2092 0.2092 0.0889 0.0889 0.0932 0.0554 0.0439
0.0439 0.0363
free energy = -0.635296489180E+02 energy without entropy= -0.626119355607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5907288E-01 (-0.1692560E+00)
number of electron 87.9999960 magnetization
augmentation part 1.5892798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2283
0.7934 0.7934 0.3318 0.2445 0.2445 0.1416 0.0918 0.0918 0.0605 0.0605
0.0393 0.0393 0.0357
free energy = -0.634705760423E+02 energy without entropy= -0.626900796550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8001008E-01 (-0.3356739E+00)
number of electron 87.9999941 magnetization
augmentation part 2.0297166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
0.9381 0.9381 0.3925 0.2371 0.2371 0.2103 0.0888 0.0888 0.0885 0.0570
0.0570 0.0392 0.0392 0.0364
free energy = -0.635505861230E+02 energy without entropy= -0.628948240782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3241930E-01 (-0.3868252E+00)
number of electron 87.9999959 magnetization
augmentation part 1.5992347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
0.9489 0.9489 0.3926 0.2546 0.2546 0.2231 0.1018 0.0890 0.0890 0.0602
0.0602 0.0523 0.0395 0.0395 0.0360
free energy = -0.635830054226E+02 energy without entropy= -0.626976119731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3927706E+00 (-0.1974471E+00)
number of electron 87.9999958 magnetization
augmentation part 1.6966388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2308
0.9298 0.9298 0.4235 0.2629 0.2629 0.1881 0.1454 0.0887 0.0887 0.0871
0.0609 0.0582 0.0524 0.0395 0.0395 0.0361
free energy = -0.631902348356E+02 energy without entropy= -0.624359404574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7003517E-01 (-0.1119935E+00)
number of electron 87.9999970 magnetization
augmentation part 1.7117407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2291
0.9029 0.9029 0.4605 0.3029 0.3029 0.2008 0.2008 0.0996 0.0890 0.0890
0.0713 0.0555 0.0555 0.0453 0.0397 0.0397 0.0360
free energy = -0.631201996673E+02 energy without entropy= -0.622400201914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2690141E-01 (-0.1196304E+00)
number of electron 87.9999962 magnetization
augmentation part 1.9586254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
0.9514 0.9514 0.4616 0.3462 0.3462 0.2101 0.2101 0.1722 0.0888 0.0888
0.0915 0.0645 0.0553 0.0553 0.0360 0.0397 0.0397 0.0437
free energy = -0.630932982580E+02 energy without entropy= -0.621964055039E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1235062E+00 (-0.8382552E-01)
number of electron 87.9999967 magnetization
augmentation part 1.8395896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
1.1825 1.1825 0.5859 0.5859 0.3015 0.3015 0.2296 0.2296 0.0888 0.0888
0.0980 0.0707 0.0570 0.0549 0.0549 0.0360 0.0396 0.0396 0.0419
free energy = -0.632168044612E+02 energy without entropy= -0.624073199411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5965736E-01 (-0.1023566E+00)
number of electron 87.9999970 magnetization
augmentation part 1.4225376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
1.3031 1.3031 0.6600 0.6600 0.2995 0.2995 0.2306 0.2306 0.1117 0.0885
0.0885 0.0983 0.0700 0.0571 0.0547 0.0547 0.0360 0.0397 0.0397 0.0425
free energy = -0.632764618260E+02 energy without entropy= -0.622523388525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2722552E-01 (-0.1002497E+00)
number of electron 87.9999973 magnetization
augmentation part 1.4189567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3016
1.9500 0.9711 0.7181 0.7181 0.3005 0.3005 0.2455 0.2455 0.1500 0.0997
0.0885 0.0885 0.0728 0.0598 0.0598 0.0542 0.0542 0.0360 0.0396 0.0396
0.0421
free energy = -0.633036873464E+02 energy without entropy= -0.623285193991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 23) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1829644E+00 (-0.6345252E-01)
number of electron 87.9999979 magnetization
augmentation part 1.5017129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
1.9805 0.8638 0.7454 0.7454 0.3000 0.3000 0.2516 0.2516 0.1310 0.1099
0.0886 0.0886 0.0901 0.0697 0.0554 0.0554 0.0535 0.0530 0.0397 0.0397
0.0360 0.0423
free energy = -0.631207229085E+02 energy without entropy= -0.620572624221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4089657E-01 (-0.2902156E-01)
number of electron 87.9999976 magnetization
augmentation part 1.5454368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
2.0052 0.7696 0.7696 0.7677 0.2959 0.2959 0.2616 0.2616 0.1412 0.1412
0.1113 0.0887 0.0887 0.0974 0.0728 0.0589 0.0589 0.0538 0.0538 0.0360
0.0396 0.0396 0.0422
free energy = -0.630798263352E+02 energy without entropy= -0.620013113051E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1066907E-01 (-0.3209371E-01)
number of electron 87.9999978 magnetization
augmentation part 1.7326803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2974
2.2038 0.8283 0.7798 0.7798 0.3387 0.3387 0.2568 0.2568 0.2128 0.2128
0.1488 0.0886 0.0886 0.0971 0.0720 0.0360 0.0396 0.0396 0.0599 0.0559
0.0559 0.0422 0.0524 0.0524
free energy = -0.630691572627E+02 energy without entropy= -0.620651363698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4991180E-01 (-0.3938933E-01)
number of electron 87.9999978 magnetization
augmentation part 1.5861760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
2.2712 0.8043 0.8043 0.8167 0.3837 0.3837 0.2768 0.2768 0.2178 0.2178
0.1567 0.0886 0.0886 0.0976 0.0739 0.0674 0.0360 0.0396 0.0396 0.0422
0.0567 0.0567 0.0527 0.0527 0.0549
free energy = -0.631190690672E+02 energy without entropy= -0.620921222636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 27) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.2241701E-01 (-0.1443070E-01)
number of electron 87.9999980 magnetization
augmentation part 1.6683535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
2.2758 0.8138 0.8138 0.8037 0.3933 0.3933 0.2809 0.2809 0.2211 0.2211
0.1586 0.0886 0.0886 0.0979 0.0736 0.0656 0.0552 0.0552 0.0549 0.0538
0.0538 0.0396 0.0396 0.0422 0.0360 0.0342
free energy = -0.630966520557E+02 energy without entropy= -0.620687117429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1353496E-01 (-0.1404391E-02)
number of electron 87.9999979 magnetization
augmentation part 1.6698563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2849
2.2778 0.8222 0.8222 0.7908 0.4050 0.4050 0.2851 0.2851 0.2261 0.2261
0.1613 0.0886 0.0886 0.0978 0.0746 0.0746 0.0725 0.0636 0.0360 0.0396
0.0396 0.0422 0.0559 0.0559 0.0537 0.0516 0.0516
free energy = -0.630831170913E+02 energy without entropy= -0.620471152849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1394557E-01 (-0.1264412E-02)
number of electron 87.9999976 magnetization
augmentation part 1.6721042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3058
2.2914 0.8964 0.8964 0.8414 0.5441 0.5441 0.3042 0.3042 0.2574 0.2574
0.1688 0.1688 0.1477 0.0886 0.0886 0.1044 0.0999 0.0712 0.0360 0.0396
0.0396 0.0422 0.0601 0.0569 0.0569 0.0532 0.0532 0.0490
free energy = -0.630691715165E+02 energy without entropy= -0.620178307205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5376631E-02 (-0.1107291E-01)
number of electron 87.9999975 magnetization
augmentation part 1.7647971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
2.3346 0.9392 0.9392 0.9326 0.5914 0.5914 0.3080 0.3080 0.2691 0.2691
0.1864 0.1864 0.1206 0.1206 0.0886 0.0886 0.0984 0.0711 0.0360 0.0396
0.0396 0.0422 0.0601 0.0567 0.0567 0.0530 0.0530 0.0555 0.0487
free energy = -0.630637948857E+02 energy without entropy= -0.620798246595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3616364E-02 (-0.6205578E-02)
number of electron 87.9999975 magnetization
augmentation part 1.7663308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3227
2.4258 0.9568 0.9124 0.9124 0.6601 0.6601 0.5693 0.3070 0.3070 0.2481
0.2481 0.1707 0.1707 0.1226 0.1226 0.0887 0.0887 0.0984 0.0713 0.0360
0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0531 0.0531 0.0525 0.0488
free energy = -0.630601785212E+02 energy without entropy= -0.620637392171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1372564E-01 (-0.1940928E-02)
number of electron 87.9999973 magnetization
augmentation part 1.8051532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
2.4357 0.9498 0.9148 0.9148 0.6684 0.6684 0.5781 0.3080 0.3080 0.2497
0.2497 0.1706 0.1706 0.1451 0.0887 0.0887 0.1053 0.1053 0.0988 0.0713
0.0360 0.0396 0.0396 0.0422 0.0605 0.0567 0.0567 0.0530 0.0530 0.0526
0.0487
free energy = -0.630739041598E+02 energy without entropy= -0.620860616673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 33) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2720964E-02 (-0.5729998E-03)
number of electron 87.9999973 magnetization
augmentation part 1.8022839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3414
2.5007 1.1048 1.1048 0.9422 0.6752 0.6752 0.6380 0.6380 0.3075 0.3075
0.2519 0.2519 0.1722 0.1722 0.1204 0.1204 0.0887 0.0887 0.0984 0.0713
0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0530 0.0530 0.0568
0.0524 0.0487
free energy = -0.630766251240E+02 energy without entropy= -0.620953689555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5958247E-02 (-0.1664476E-02)
number of electron 87.9999972 magnetization
augmentation part 1.7752699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
2.5522 1.1747 1.1747 0.9876 0.9876 0.6091 0.6091 0.4636 0.3076 0.3076
0.3035 0.2528 0.2528 0.1722 0.1722 0.1202 0.1202 0.0887 0.0887 0.0984
0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574 0.0530
0.0530 0.0525 0.0487
free energy = -0.630706668772E+02 energy without entropy= -0.620697630895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 35) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2917719E-02 (-0.5107633E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8200393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
2.6322 1.4566 1.1871 0.9852 0.9852 0.6181 0.6181 0.6198 0.3594 0.3594
0.3074 0.3074 0.2509 0.2509 0.1720 0.1720 0.1202 0.1202 0.0887 0.0887
0.0984 0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574
0.0530 0.0530 0.0525 0.0487
free energy = -0.630735845962E+02 energy without entropy= -0.620865666612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1103791E-03 (-0.1173260E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8207320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
2.6217 1.3680 1.3680 0.9533 0.9533 0.7518 0.5954 0.5954 0.4864 0.4864
0.3073 0.3073 0.2524 0.2524 0.2641 0.1721 0.1721 0.1202 0.1202 0.0887
0.0887 0.0984 0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568
0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630734742172E+02 energy without entropy= -0.620846702765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 37) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5980513E-03 (-0.6633616E-04)
number of electron 87.9999972 magnetization
augmentation part 1.8095651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.6181 1.6200 1.1648 0.9510 0.9510 0.8529 0.7011 0.6149 0.6149 0.5305
0.3076 0.3076 0.3039 0.3039 0.2530 0.2530 0.1720 0.1720 0.1202 0.1202
0.0887 0.0887 0.0984 0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568
0.0568 0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630740722684E+02 energy without entropy= -0.620791445286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 38) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4882549E-03 (-0.2075552E-04)
number of electron 87.9999973 magnetization
augmentation part 1.8090971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4035
2.6871 2.0458 0.9916 0.9916 1.0219 0.9377 0.9377 0.6087 0.6087 0.4300
0.4300 0.3076 0.3076 0.2949 0.2949 0.2528 0.2528 0.1720 0.1720 0.1202
0.1202 0.0887 0.0887 0.0984 0.0713 0.0360 0.0396 0.0396 0.0422 0.0606
0.0568 0.0568 0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630745605233E+02 energy without entropy= -0.620811481080E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 39) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2295112E-03 (-0.8140734E-05)
number of electron 87.9999973 magnetization
augmentation part 1.8085498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4292
2.7356 2.2926 1.2507 1.2507 0.9605 0.9605 0.9684 0.6411 0.6129 0.6129
0.3076 0.3076 0.3631 0.3631 0.3237 0.3237 0.2528 0.2528 0.1720 0.1720
0.1202 0.1202 0.0887 0.0887 0.0984 0.0713 0.0360 0.0396 0.0396 0.0422
0.0606 0.0568 0.0568 0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630747900346E+02 energy without entropy= -0.620825186610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 40) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2759100E-03 (-0.9325972E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8077293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4390
2.8792 2.4387 1.2670 1.2670 0.9696 0.9696 0.9852 0.6127 0.6127 0.5581
0.5581 0.3608 0.3608 0.3076 0.3076 0.3167 0.3167 0.2528 0.2528 0.1720
0.1720 0.1202 0.1202 0.0887 0.0887 0.0984 0.0713 0.0360 0.0396 0.0396
0.0422 0.0606 0.0568 0.0568 0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630750659445E+02 energy without entropy= -0.620824005508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 41) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.2181112E-03 (-0.7637593E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8055248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
3.0622 2.5391 1.3281 1.1433 0.9831 0.9831 0.9269 0.9269 0.6113 0.6113
0.6232 0.4872 0.3876 0.3876 0.3076 0.3076 0.3221 0.3221 0.2528 0.2528
0.1720 0.1720 0.1202 0.1202 0.0887 0.0887 0.0984 0.0713 0.0360 0.0396
0.0396 0.0422 0.0606 0.0568 0.0568 0.0574 0.0530 0.0530 0.0525 0.0487
free energy = -0.630752840558E+02 energy without entropy= -0.620806766892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 42) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1962284E-03 (-0.2686491E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8051882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
3.4420 2.5614 1.3958 1.3958 0.9825 0.9825 0.8706 0.8706 0.7858 0.7858
0.6101 0.6101 0.4549 0.3076 0.3076 0.3579 0.3579 0.3206 0.3206 0.2528
0.2528 0.1720 0.1720 0.1202 0.1202 0.0887 0.0887 0.0984 0.0713 0.0360
0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574 0.0530 0.0530 0.0525
0.0487
free energy = -0.630754802842E+02 energy without entropy= -0.620802339136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 43) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1361987E-03 (-0.5136736E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8078414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
4.0140 2.6036 1.6570 1.6570 0.9922 0.9922 0.9217 0.9217 0.8048 0.8048
0.6121 0.6121 0.5445 0.3076 0.3076 0.3918 0.3661 0.3661 0.3299 0.3299
0.2528 0.2528 0.1720 0.1720 0.1202 0.1202 0.0887 0.0887 0.0984 0.0713
0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574 0.0530 0.0530
0.0525 0.0487
free energy = -0.630756164829E+02 energy without entropy= -0.620822631587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 44) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.9845766E-04 (-0.1189107E-05)
number of electron 87.9999972 magnetization
augmentation part 1.8064375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
4.5892 2.6209 1.8151 1.8151 0.9904 0.9904 0.9102 0.9102 0.8118 0.7708
0.7708 0.6127 0.6127 0.5352 0.4173 0.3076 0.3076 0.3625 0.3625 0.3263
0.3263 0.2528 0.2528 0.1720 0.1720 0.1202 0.1202 0.0887 0.0887 0.0984
0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574 0.0530
0.0530 0.0525 0.0487
free energy = -0.630757149405E+02 energy without entropy= -0.620819558000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 45) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4243650E-04 (-0.9614025E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8070625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5672
5.2110 2.6813 1.8164 1.8164 0.9823 0.9823 1.0353 1.0353 0.9145 0.9145
0.8212 0.6118 0.6118 0.6193 0.5062 0.3076 0.3076 0.3645 0.3645 0.3623
0.3291 0.3291 0.2528 0.2528 0.1720 0.1720 0.1202 0.1202 0.0887 0.0887
0.0984 0.0713 0.0360 0.0396 0.0396 0.0422 0.0606 0.0568 0.0568 0.0574
0.0530 0.0530 0.0525 0.0487
free energy = -0.630757573770E+02 energy without entropy= -0.620815896368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 46) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.3105386E-04 (-0.7849744E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8062373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
5.3502 2.6018 2.2103 1.7584 1.5147 1.5147 0.9413 0.9413 0.7187 0.7187
0.5708 0.5708 0.6031 0.4611 0.4611 0.4811 0.3640 0.3640 0.3641 0.2748
0.1562 0.1218 0.0961 0.0203 0.0817 0.0295 0.0710 0.0640 0.0640 0.0351
0.0363 0.0404 0.0404 0.0443 0.0498 0.0611 0.0582 0.0536 0.0549 0.0567
free energy = -0.630757884309E+02 energy without entropy= -0.620816396146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 47) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2319692E-04 (-0.2252454E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8065380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
5.9405 2.5589 2.2240 2.2240 1.5462 1.5462 1.0264 1.0264 0.7523 0.7523
0.5658 0.5658 0.5676 0.4665 0.4665 0.5052 0.4538 0.3846 0.3504 0.3504
0.2541 0.1466 0.1466 0.0952 0.0908 0.0170 0.0748 0.0304 0.0650 0.0650
0.0348 0.0399 0.0399 0.0401 0.0441 0.0612 0.0586 0.0512 0.0541 0.0541
0.0559
free energy = -0.630758116278E+02 energy without entropy= -0.620817305744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1082684E-04 (-0.1551432E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8064766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
6.2480 2.6731 2.4634 2.0310 1.4542 1.4542 1.1015 1.1015 0.8723 0.8723
0.5440 0.5440 0.5863 0.5863 0.4731 0.4731 0.4828 0.4245 0.3716 0.3716
0.3574 0.2768 0.1540 0.1103 0.0939 0.0939 0.0213 0.0737 0.0307 0.0316
0.0350 0.0390 0.0427 0.0441 0.0609 0.0609 0.0500 0.0610 0.0558 0.0558
0.0582 0.0545
free energy = -0.630758224546E+02 energy without entropy= -0.620816385064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7165216E-05 (-0.1088583E-06)
number of electron 87.9999972 magnetization
augmentation part 1.8064766 magnetization
free energy = -0.630758296199E+02 energy without entropy= -0.620815395358E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0654 2 -95.1151 3 -62.8769 4 -62.0221 5 -62.7725
6 -61.9448 7 -61.9060 8 -61.9585 9 -62.2318 10 -60.8236
11 -80.2377 12 -80.1495 13 -80.0218 14 -80.0636 15 -42.4615
16 -41.7158 17 -41.4292 18 -41.8052 19 -42.4305 20 -41.9209
21 -41.6219 22 -41.3530 23 -42.2755 24 -41.6690 25 -44.0085
26 -41.2382 27 -43.0141 28 -41.4473 29 -41.4091 30 -41.8495
31 -41.5045 32 -41.5688 33 -41.4303 34 -41.7202 35 -41.9394
36 -43.1058 37 -43.0002 38 -43.4518
E-fermi : -5.7606 XC(G=0): -2.0059 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2209 2.00000
2 -20.7346 2.00000
3 -20.7270 2.00000
4 -20.6878 2.00000
5 -16.6716 2.00000
6 -16.3928 2.00000
7 -15.6663 2.00000
8 -14.8137 2.00000
9 -14.5745 2.00000
10 -14.4496 2.00000
11 -14.4316 2.00000
12 -13.3910 2.00000
13 -12.6993 2.00000
14 -12.3361 2.00000
15 -10.1011 2.00000
16 -9.8669 2.00000
17 -8.4558 2.00000
18 -8.0352 2.00000
19 -8.0340 2.00000
20 -7.9377 2.00000
21 -7.4731 2.00000
22 -7.3653 2.00000
23 -7.0769 2.00000
24 -6.5499 2.00000
25 -6.5224 2.00000
26 -6.3993 2.00006
27 -6.1572 2.01688
28 -6.0327 2.06621
29 -5.9808 2.06540
30 -5.9763 2.06298
31 -5.8873 1.86922
32 -5.8790 1.83295
33 -5.8641 1.75914
34 -5.8465 1.65818
35 -5.8398 1.61572
36 -5.8343 1.57984
37 -5.8289 1.54296
38 -5.8120 1.42007
39 -5.7999 1.32598
40 -5.7923 1.26464
41 -5.7760 1.13047
42 -5.7705 1.08364
43 -5.7666 1.05101
44 -5.7593 0.98929
45 -5.7562 0.96318
46 -5.7374 0.80516
47 -5.7339 0.77635
48 -5.7235 0.69200
49 -5.7166 0.63802
50 -5.7106 0.59169
51 -5.7068 0.56302
52 -5.6999 0.51209
53 -5.6883 0.43059
54 -5.6832 0.39618
55 -5.6813 0.38425
56 -5.6798 0.37430
57 -5.6723 0.32759
58 -5.6625 0.27063
59 -5.6269 0.10340
60 -5.5624 -0.04830
61 -5.4995 -0.06914
62 -5.4368 -0.04439
63 -5.2313 -0.00118
64 -5.1089 -0.00004
65 -4.8461 -0.00000
66 -4.8442 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.889 0.000 0.000 0.000 0.000 0.001 0.000
27.889 38.928 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.206 0.001 0.001 15.324 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.001 0.002 15.324
total augmentation occupancy for first ion, spin component: 1
1.506 0.192 -0.018 -0.019 -0.000 0.003 0.006 0.000
0.192 0.026 0.006 -0.001 -0.002 0.001 0.001 -0.000
-0.018 0.006 0.491 -0.038 -0.022 0.030 -0.002 -0.001
-0.019 -0.001 -0.038 0.432 -0.032 -0.002 0.027 -0.002
-0.000 -0.002 -0.022 -0.032 0.496 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -112.84976 49.49140 -272.60414 -167.96692 -155.31746 15.13540
Hartree 854.31763 976.74341 704.01646 -120.16584 -99.45457 -0.57113
E(xc) -293.71240 -293.58807 -294.39067 -0.48843 -0.51158 0.26405
Local -1612.87859 -1914.24420 -1298.83415 277.77078 260.52859 -19.32604
n-local -14.95941 -12.70462 -6.83907 -0.14048 1.00813 -3.22536
augment 11.71989 11.03465 11.47207 0.41338 0.97544 0.91315
Kinetic 1136.80152 1142.25632 1126.16956 14.18450 -2.44376 9.32499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6548180 -35.1048078 -25.1036415 3.6069856 4.7847741 2.5150620
in kB -8.3037511 -11.3624499 -8.1253506 1.1674809 1.5486983 0.8140556
external PRESSURE = -9.2638505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.245E+01 -.623E+00 0.170E+02 -.251E+01 0.494E+00 -.173E+02 0.897E-01 0.176E+00 0.397E+00 0.157E-03 0.165E-04 -.848E-04
0.111E+02 -.454E+02 0.396E+02 -.116E+02 0.446E+02 -.397E+02 0.823E+00 -.103E+01 0.212E+01 -.206E-03 0.512E-03 -.237E-03
-.244E+01 0.185E+02 0.588E+01 0.243E+01 -.206E+02 -.571E+01 0.174E-03 0.295E+01 -.187E+00 0.271E-03 0.149E-03 0.417E-03
0.213E+02 -.169E+02 0.635E+01 -.316E+02 0.306E+02 -.115E+02 0.101E+02 -.134E+02 0.504E+01 0.198E-03 -.403E-03 0.739E-05
-.936E+01 -.190E+02 -.513E+01 0.109E+02 0.226E+02 0.647E+01 -.224E+01 -.620E+01 -.232E+01 0.234E-03 0.775E-03 0.550E-03
0.331E+02 -.406E+02 0.356E+02 -.325E+02 0.525E+02 -.384E+02 0.392E+00 -.161E+02 0.533E+01 0.922E-04 0.140E-03 -.203E-03
0.208E+02 -.138E+02 0.175E+02 -.388E+02 0.190E+02 -.247E+02 0.158E+02 -.409E+01 0.598E+01 -.739E-03 0.109E-02 -.284E-03
0.711E+01 0.205E+02 0.205E+02 -.551E+01 -.184E+02 -.299E+02 -.189E+01 -.198E+01 0.126E+02 0.300E-03 -.450E-03 0.540E-04
-.127E+02 0.173E+01 -.853E+01 0.257E+02 -.251E+01 0.135E+01 -.150E+02 0.946E+00 0.830E+01 -.997E-04 -.131E-03 -.322E-03
0.137E+02 0.288E+02 -.301E+02 -.139E+02 -.354E+02 0.357E+02 0.302E+00 0.846E+01 -.729E+01 -.542E-03 -.219E-04 0.375E-03
-.538E+02 -.204E+02 0.458E+02 0.652E+02 0.156E+02 -.559E+02 -.155E+02 0.594E+01 0.139E+02 -.122E-02 -.137E-02 0.912E-03
-.746E+01 0.652E+02 -.383E+02 0.776E+01 -.661E+02 0.385E+02 -.192E+00 0.158E+01 -.711E+00 -.204E-03 0.738E-03 -.159E-02
-.160E+01 -.196E+01 -.444E+01 -.147E+01 0.328E+01 0.623E+01 0.437E+01 -.177E+01 -.235E+01 0.775E-03 -.298E-03 -.500E-03
-.290E+02 -.306E+01 -.643E+02 0.325E+02 0.171E+01 0.685E+02 -.533E+01 0.222E+01 -.654E+01 -.293E-04 0.458E-03 -.466E-03
0.292E+02 -.144E+01 -.185E+02 -.305E+02 0.150E+01 0.192E+02 0.324E+01 -.226E+00 -.179E+01 0.204E-04 0.205E-04 -.473E-04
-.307E+01 -.929E+00 -.378E+01 0.305E+01 0.911E+00 0.376E+01 0.117E-01 0.137E-01 0.164E-01 0.134E-03 0.812E-04 -.956E-04
0.112E+01 0.108E+01 -.109E+01 -.116E+01 -.111E+01 0.110E+01 0.770E-02 0.173E-01 0.228E-01 0.556E-04 0.455E-04 -.484E-04
-.440E+01 0.414E+00 -.437E+01 0.322E+01 0.282E+00 0.378E+01 -.188E+00 0.140E+00 -.117E+00 0.360E-04 -.321E-04 0.277E-04
0.146E+02 -.661E+01 -.220E+01 -.127E+02 0.559E+01 0.177E+01 0.152E+01 -.781E+00 -.434E+00 0.688E-04 0.444E-04 -.119E-04
0.255E+02 -.187E+02 -.284E+02 -.229E+02 0.176E+02 0.262E+02 0.114E+01 -.367E+00 -.122E+01 0.537E-03 -.531E-03 -.584E-03
-.213E+01 -.528E+01 -.258E+01 0.214E+01 0.525E+01 0.257E+01 -.106E-01 0.114E-01 -.449E-02 -.179E-03 -.628E-04 -.147E-03
0.766E+01 0.200E+02 -.141E+02 -.714E+01 -.183E+02 0.129E+02 0.355E+00 0.103E+01 -.905E+00 0.303E-04 -.245E-03 0.229E-03
-.119E+02 -.252E+01 0.472E+01 0.101E+02 0.300E+01 -.423E+01 -.160E+01 0.422E+00 0.354E+00 0.854E-04 0.729E-04 0.263E-04
0.498E+01 0.757E+01 -.230E+01 -.490E+01 -.746E+01 0.233E+01 -.367E-01 -.248E-01 -.166E-01 0.462E-04 -.341E-04 -.313E-04
-.351E+02 0.138E+02 -.168E+02 0.426E+02 -.167E+02 0.204E+02 -.539E+01 0.233E+01 -.276E+01 0.320E-04 0.161E-03 0.972E-04
0.169E+02 0.312E+02 0.724E+01 -.167E+02 -.307E+02 -.717E+01 0.510E+00 0.285E+01 -.214E+00 0.733E-04 0.128E-03 -.878E-04
-.296E+00 0.113E+00 0.837E+01 -.115E+01 0.401E+00 -.798E+01 0.806E+00 -.927E-01 0.167E+00 0.123E-03 -.696E-04 0.236E-04
0.394E+00 -.376E+01 0.479E+01 -.365E+00 0.329E+01 -.442E+01 0.183E-01 -.599E-01 0.497E-01 -.382E-04 -.283E-04 0.155E-03
0.899E+00 0.442E+00 0.160E+01 -.911E+00 -.428E+00 -.160E+01 -.267E-02 0.241E-02 0.128E-01 -.795E-04 -.612E-04 0.996E-04
0.901E-02 -.785E+01 -.345E+01 0.944E+00 0.688E+01 0.380E+01 0.143E+00 -.181E+00 -.133E-01 -.659E-04 -.122E-04 -.632E-04
0.450E+01 0.608E+00 0.102E+01 -.449E+01 -.613E+00 -.966E+00 0.137E-01 -.542E-02 -.543E-02 0.231E-04 0.421E-04 -.220E-04
-.138E+01 -.142E+01 0.628E+01 0.158E+01 0.113E+01 -.597E+01 0.240E-01 -.249E-01 0.208E-01 0.467E-04 -.541E-04 0.501E-04
-.133E+01 -.143E+01 0.376E+01 0.133E+01 0.142E+01 -.373E+01 -.164E-01 0.149E-01 0.245E-01 0.186E-04 0.133E-03 -.326E-04
0.684E+01 -.380E+01 -.367E+01 -.670E+01 0.376E+01 0.357E+01 -.832E-02 -.738E-02 -.173E-01 0.117E-03 0.699E-04 -.918E-04
-.382E+01 -.446E+01 0.687E+01 0.369E+01 0.466E+01 -.697E+01 -.369E-01 0.312E-01 -.875E-01 0.627E-04 -.562E-04 -.349E-04
-.854E+01 0.605E+00 -.948E+01 0.106E+02 -.204E+01 0.117E+02 -.216E+01 0.148E+01 -.265E+01 0.211E-03 -.239E-03 0.823E-04
-.917E+00 -.855E+01 0.149E+02 -.664E+00 0.982E+01 -.172E+02 0.110E+01 -.134E+01 0.252E+01 0.113E-03 -.139E-03 0.985E-04
-.210E+02 0.308E+02 -.118E+02 0.243E+02 -.353E+02 0.135E+02 -.312E+01 0.417E+01 -.163E+01 0.190E-03 -.255E-03 0.821E-04
-----------------------------------------------------------------------------------------------
0.119E+02 0.129E+02 -.256E+02 0.355E-14 -.213E-13 0.888E-14 -.118E+02 -.129E+02 0.256E+02 0.649E-03 0.180E-03 -.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.027119 0.046590 0.133297
20.92650 3.43846 6.89747 0.329135 -1.853780 1.958556
8.30269 1.98718 10.58675 -0.008932 0.811097 -0.015334
21.92829 7.86186 1.22287 -0.188882 0.272112 -0.115184
1.52340 14.01321 6.98934 -0.716844 -2.635085 -0.982005
4.69030 12.14904 12.50277 1.032873 -4.223488 2.534021
14.89651 11.88191 9.20826 -2.106090 1.084779 -1.266098
1.05765 11.77390 5.99695 -0.289918 0.129844 3.119997
11.75637 4.87830 3.04741 -1.998752 0.167846 1.116465
20.95863 1.87511 8.17454 0.116314 1.952506 -1.685087
15.47507 5.32786 13.16549 -4.030118 1.101997 3.904461
14.84509 3.09600 -0.02161 0.111828 0.616420 -0.452473
9.21572 8.19116 12.33604 1.295146 -0.441351 -0.565171
6.07497 11.42890 14.34421 -1.824043 0.865407 -2.325578
10.64964 4.95799 3.66661 2.006971 -0.172723 -1.142645
9.89192 13.80672 1.04256 -0.010286 -0.004061 -0.004872
6.03627 3.78604 2.17556 -0.035443 -0.007183 0.025214
2.23651 3.81966 10.04905 -1.368856 0.835956 -0.710751
7.58507 4.54532 10.83319 3.422086 -1.800666 -0.869460
14.46087 5.72307 14.15307 3.723940 -1.545992 -3.451015
16.70302 9.47513 14.67404 -0.007386 -0.020918 -0.008584
0.66082 10.60630 7.10003 0.874198 2.741461 -2.101362
8.63313 4.05316 10.57055 -3.444918 0.900726 0.842270
5.23484 7.66320 13.56360 0.048004 0.081549 0.010701
15.78918 11.50675 9.65753 2.082203 -0.567776 0.829859
4.40633 10.80584 12.54840 0.671741 3.317365 -0.137608
11.47438 7.35853 11.79008 -0.644234 0.421308 0.556250
15.15612 14.43218 7.26207 0.046070 -0.535188 0.425862
17.89822 8.94923 6.57156 -0.015723 0.016228 0.017860
0.52758 4.80642 9.16956 1.094776 -1.154118 0.335525
0.54049 9.68727 12.03246 0.018894 -0.010985 0.050756
7.06851 13.56945 9.01726 0.220546 -0.310057 0.326474
2.29834 2.02324 3.79219 -0.009563 0.005995 0.054733
2.31189 12.63529 0.44157 0.127632 -0.052697 -0.114188
8.18009 11.08830 10.63231 -0.161941 0.235593 -0.181984
13.12000 6.84957 12.60598 -0.090209 0.039855 -0.395595
12.64067 7.17801 12.01050 -0.485126 -0.069846 0.221871
0.57349 6.99958 1.55984 0.187788 -0.238722 0.060819
-----------------------------------------------------------------------------------
total drift: 0.033025 0.006544 0.000160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.0758296199 eV
energy without entropy= -62.0815395358 energy(sigma->0) = -62.74439959
d Force = 0.5167062E+01[ 0.948E+00, 0.939E+01] d Energy = 0.3369811E+01 0.180E+01
d Force =-0.3089368E+02[-0.497E+02,-0.121E+02] d Ewald =-0.3299988E+02 0.211E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.104E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2235
eigenvalue spectrum of G is 0.0032 0.4437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.5247810E+01 (-0.2220053E+02)
number of electron 88.0000019 magnetization
augmentation part 1.9277196 magnetization
free energy = -0.683236327982E+02 energy without entropy= -0.676219721618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5010761E+02 (-0.1601059E+02)
number of electron 88.0000058 magnetization
augmentation part 1.6837899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
0.2087
free energy = -0.118431241941E+03 energy without entropy= -0.118151183314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2839380E+02 (-0.3728431E+01)
number of electron 87.9999996 magnetization
augmentation part 0.9749954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1888
0.2523 0.1252
free energy = -0.900374406958E+02 energy without entropy= -0.899203207168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9886552E+01 (-0.3979422E+01)
number of electron 88.0000034 magnetization
augmentation part 2.8809776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
0.1888 0.1888 0.1237
free energy = -0.801508891401E+02 energy without entropy= -0.798703925326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7582096E+01 (-0.1117069E+01)
number of electron 88.0000036 magnetization
augmentation part 2.2925782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1623
0.2175 0.2175 0.1072 0.1072
free energy = -0.725687934365E+02 energy without entropy= -0.723323099709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1299679E+01 (-0.5361965E+00)
number of electron 88.0000043 magnetization
augmentation part 2.1210901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1768
0.2751 0.2751 0.1389 0.1389 0.0562
free energy = -0.712691145467E+02 energy without entropy= -0.706993195150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3713470E+00 (-0.9187939E+00)
number of electron 88.0000053 magnetization
augmentation part 1.8812695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1761
0.3134 0.3134 0.1411 0.1411 0.0737 0.0737
free energy = -0.708977675390E+02 energy without entropy= -0.703826135046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.3177488E+00 (-0.5065751E+00)
number of electron 88.0000006 magnetization
augmentation part 1.4626259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1698
0.3336 0.3336 0.1812 0.1172 0.1172 0.0530 0.0530
free energy = -0.705800187618E+02 energy without entropy= -0.703008771539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8414282E+00 (-0.5770418E+00)
number of electron 88.0000024 magnetization
augmentation part 2.1298822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.3660 0.3660 0.2197 0.1216 0.1216 0.0627 0.0627 0.0414
free energy = -0.697385905155E+02 energy without entropy= -0.690806299088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1696116E+00 (-0.1540998E+00)
number of electron 88.0000023 magnetization
augmentation part 1.9896347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
0.4309 0.4309 0.2428 0.1245 0.1245 0.0820 0.0560 0.0560 0.0354
free energy = -0.695689788693E+02 energy without entropy= -0.686800164685E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5108887E-01 (-0.2101111E+00)
number of electron 88.0000047 magnetization
augmentation part 1.5895170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1707
0.4639 0.4639 0.2273 0.1304 0.1304 0.0831 0.0831 0.0488 0.0488 0.0276
free energy = -0.695178899995E+02 energy without entropy= -0.687484099821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3456148E+00 (-0.1333630E+00)
number of electron 88.0000030 magnetization
augmentation part 1.8452957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
0.5272 0.5272 0.2160 0.2160 0.1208 0.1208 0.0748 0.0592 0.0592 0.0379
0.0274
free energy = -0.691722751707E+02 energy without entropy= -0.684349465123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8534029E-01 (-0.1651981E+00)
number of electron 88.0000043 magnetization
augmentation part 2.2155726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1788
0.5600 0.5600 0.2363 0.2363 0.1246 0.1246 0.0735 0.0647 0.0647 0.0368
0.0368 0.0277
free energy = -0.690869348803E+02 energy without entropy= -0.683154878058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3030437E+00 (-0.7209133E-01)
number of electron 88.0000037 magnetization
augmentation part 2.0220937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2066
0.7021 0.7021 0.2657 0.2657 0.1988 0.1208 0.1208 0.0770 0.0604 0.0604
0.0457 0.0385 0.0277
free energy = -0.687838911804E+02 energy without entropy= -0.678921979157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.6744342E-01 (-0.1176691E+00)
number of electron 88.0000041 magnetization
augmentation part 1.9017922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
0.8963 0.8963 0.3067 0.3067 0.2478 0.1243 0.1243 0.0714 0.0714 0.0620
0.0620 0.0431 0.0377 0.0277
free energy = -0.687164477642E+02 energy without entropy= -0.678005821933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.4244803E+00 (-0.8577958E-01)
number of electron 88.0000041 magnetization
augmentation part 1.7165663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
0.9655 0.9655 0.3246 0.3246 0.2464 0.1265 0.1265 0.0756 0.0756 0.0630
0.0630 0.0505 0.0454 0.0382 0.0277
free energy = -0.682919675102E+02 energy without entropy= -0.673490258465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.2375933E+00 (-0.4100741E-01)
number of electron 88.0000031 magnetization
augmentation part 1.7409316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
1.0950 1.0950 0.3639 0.3639 0.1993 0.1993 0.1238 0.1238 0.0893 0.0634
0.0634 0.0584 0.0510 0.0416 0.0381 0.0277
free energy = -0.680543742487E+02 energy without entropy= -0.670077785587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2877688E+00 (-0.4627068E-01)
number of electron 88.0000039 magnetization
augmentation part 1.8147571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2484
1.1359 1.1359 0.3828 0.3828 0.2175 0.2175 0.1236 0.1236 0.0944 0.0798
0.0625 0.0625 0.0577 0.0277 0.0439 0.0374 0.0374
free energy = -0.677666054437E+02 energy without entropy= -0.668449411581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) : 0.1491466E+00 (-0.4570871E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9280274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
1.1465 1.1465 0.4043 0.4043 0.2409 0.2409 0.1245 0.1245 0.1198 0.0817
0.0637 0.0637 0.0601 0.0277 0.0441 0.0441 0.0385 0.0406
free energy = -0.676174588664E+02 energy without entropy= -0.666526358298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4608917E+00 (-0.2047196E+00)
number of electron 88.0000038 magnetization
augmentation part 1.8018645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2289
0.9715 0.9715 0.6076 0.3224 0.3224 0.1760 0.1304 0.1304 0.1207 0.1207
0.0813 0.0636 0.0636 0.0622 0.0572 0.0277 0.0437 0.0380 0.0380
free energy = -0.680783505730E+02 energy without entropy= -0.671716638508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3952304E+00 (-0.1718665E+00)
number of electron 88.0000038 magnetization
augmentation part 2.0256644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2304
0.9387 0.8914 0.8914 0.3304 0.3304 0.1522 0.1522 0.1210 0.1210 0.1033
0.1033 0.0939 0.0622 0.0622 0.0576 0.0277 0.0460 0.0460 0.0387 0.0387
free energy = -0.676831202185E+02 energy without entropy= -0.667857749780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3152969E-01 (-0.8419023E-01)
number of electron 88.0000033 magnetization
augmentation part 2.0718098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2368
1.1067 0.8949 0.8949 0.3565 0.3565 0.1647 0.1525 0.1525 0.1216 0.1216
0.0918 0.0918 0.0723 0.0651 0.0651 0.0580 0.0580 0.0277 0.0440 0.0383
0.0383
free energy = -0.677146499090E+02 energy without entropy= -0.668980966560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4244855E-01 (-0.3852611E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9693788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2573
1.4797 0.8989 0.8989 0.3556 0.3556 0.3656 0.1716 0.1716 0.1239 0.1239
0.0939 0.0939 0.0861 0.0640 0.0640 0.0277 0.0564 0.0564 0.0532 0.0440
0.0384 0.0384
free energy = -0.677570984561E+02 energy without entropy= -0.669090842788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7969610E-01 (-0.4694312E-01)
number of electron 88.0000028 magnetization
augmentation part 1.6680166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.6321 0.9372 0.9372 0.4427 0.3516 0.3516 0.1978 0.1569 0.1569 0.1224
0.1224 0.0924 0.0924 0.0815 0.0639 0.0639 0.0613 0.0277 0.0546 0.0524
0.0440 0.0384 0.0384
free energy = -0.676774023597E+02 energy without entropy= -0.667004453580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 25) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) :-0.1492197E-01 (-0.1664978E-01)
number of electron 88.0000029 magnetization
augmentation part 1.7211225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
1.8701 0.9863 0.9863 0.5832 0.3394 0.3394 0.2555 0.1752 0.1752 0.1234
0.1234 0.0917 0.0917 0.0829 0.0639 0.0639 0.0277 0.0618 0.0562 0.0562
0.0511 0.0440 0.0384 0.0384
free energy = -0.676923243277E+02 energy without entropy= -0.667488913410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3978952E-01 (-0.1880845E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8024859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2871
2.0164 0.9812 0.9812 0.6918 0.3376 0.3376 0.2841 0.1806 0.1806 0.1760
0.1234 0.1234 0.0915 0.0915 0.0824 0.0638 0.0638 0.0277 0.0614 0.0384
0.0384 0.0440 0.0550 0.0550 0.0504
free energy = -0.676525348033E+02 energy without entropy= -0.667133628239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2073548E-01 (-0.1258360E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8375397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2900
2.1543 0.9708 0.9708 0.7836 0.3436 0.3436 0.2692 0.2523 0.1796 0.1796
0.1232 0.1232 0.0919 0.0919 0.0833 0.0820 0.0638 0.0638 0.0277 0.0609
0.0384 0.0384 0.0440 0.0547 0.0547 0.0503
free energy = -0.676317993269E+02 energy without entropy= -0.666548693582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 28) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1298604E-01 (-0.1390479E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8564899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
2.2681 0.9533 0.9533 0.8588 0.3622 0.3622 0.2935 0.2935 0.1780 0.1780
0.1535 0.1235 0.1235 0.0914 0.0914 0.0830 0.0640 0.0640 0.0277 0.0602
0.0602 0.0384 0.0384 0.0440 0.0552 0.0538 0.0504
free energy = -0.676188132869E+02 energy without entropy= -0.665823155710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7995654E-01 (-0.3323678E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8419279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
2.2724 0.9526 0.9526 0.8650 0.3668 0.3668 0.2974 0.2974 0.1809 0.1809
0.1626 0.1235 0.1235 0.0914 0.0914 0.0833 0.0277 0.0640 0.0640 0.0384
0.0384 0.0600 0.0440 0.0557 0.0557 0.0536 0.0536 0.0497
free energy = -0.676987698286E+02 energy without entropy= -0.666671518530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 30) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.7258154E-02 (-0.1199075E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8575384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
2.3082 0.9631 0.9631 0.8274 0.3983 0.3983 0.2332 0.2332 0.2377 0.2314
0.2314 0.1460 0.1227 0.1227 0.0926 0.0926 0.0819 0.0819 0.0277 0.0639
0.0639 0.0384 0.0384 0.0440 0.0603 0.0577 0.0501 0.0543 0.0543
free energy = -0.676915116743E+02 energy without entropy= -0.666648794405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6835145E-01 (-0.9803924E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8742740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2910
2.3627 0.9778 0.9778 0.7286 0.5013 0.5013 0.3082 0.3082 0.2863 0.1871
0.1871 0.1617 0.1230 0.1230 0.1115 0.0922 0.0922 0.0832 0.0277 0.0639
0.0639 0.0656 0.0384 0.0384 0.0440 0.0604 0.0581 0.0501 0.0536 0.0536
free energy = -0.676231602210E+02 energy without entropy= -0.666005344054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1831630E-01 (-0.1005782E-01)
number of electron 88.0000030 magnetization
augmentation part 1.8421283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
2.3716 0.9859 0.9859 0.6610 0.6610 0.5616 0.3212 0.3212 0.2768 0.2081
0.1870 0.1870 0.1488 0.1230 0.1230 0.0922 0.0922 0.0830 0.0277 0.0696
0.0639 0.0639 0.0384 0.0384 0.0440 0.0643 0.0585 0.0585 0.0501 0.0536
0.0536
free energy = -0.676048439248E+02 energy without entropy= -0.665874789626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 33) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1789216E-01 (-0.3515747E-02)
number of electron 88.0000029 magnetization
augmentation part 1.8133951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3082
2.4075 0.9891 0.9891 0.9315 0.9315 0.4716 0.3294 0.3294 0.3040 0.3040
0.1871 0.1871 0.1582 0.1230 0.1230 0.1423 0.0922 0.0922 0.0830 0.0277
0.0727 0.0639 0.0639 0.0384 0.0384 0.0440 0.0628 0.0594 0.0578 0.0501
0.0535 0.0535
free energy = -0.676227360855E+02 energy without entropy= -0.665979087438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 34) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4980821E-02 (-0.8227314E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8301737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3180
2.4609 0.9888 0.9888 1.0149 1.0149 0.4560 0.4157 0.3285 0.3285 0.3130
0.3130 0.1877 0.1877 0.1588 0.1230 0.1230 0.1388 0.0922 0.0922 0.0831
0.0277 0.0723 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592 0.0579
0.0535 0.0535 0.0501
free energy = -0.676277169068E+02 energy without entropy= -0.666008216654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 35) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1901920E-02 (-0.3475667E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8296696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3300
2.4943 1.1258 1.1258 0.9831 0.9831 0.5598 0.5598 0.3262 0.3262 0.3166
0.3166 0.2330 0.1873 0.1873 0.1584 0.1230 0.1230 0.1394 0.0922 0.0922
0.0831 0.0277 0.0723 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592
0.0579 0.0535 0.0535 0.0501
free energy = -0.676296188270E+02 energy without entropy= -0.665904114289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 36) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1298433E-02 (-0.5853911E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8526653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3469
2.5125 1.1365 1.1365 0.9834 0.9834 0.9710 0.5159 0.5159 0.3274 0.3274
0.3041 0.3041 0.2519 0.1874 0.1874 0.1581 0.1230 0.1230 0.1382 0.0922
0.0922 0.0831 0.0277 0.0724 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627
0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676283203940E+02 energy without entropy= -0.666064704769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 37) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1458154E-02 (-0.2095170E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8574984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
2.6125 1.7463 1.0605 1.0605 0.9790 0.9790 0.6437 0.6437 0.3673 0.3287
0.3287 0.3074 0.3074 0.2472 0.1874 0.1874 0.1580 0.1230 0.1230 0.1382
0.0922 0.0922 0.0831 0.0277 0.0724 0.0639 0.0639 0.0384 0.0384 0.0440
0.0627 0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676297785481E+02 energy without entropy= -0.665971942100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 38) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2441184E-03 (-0.5284993E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8485122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
2.5808 2.0108 1.1954 1.1954 0.9779 0.9779 0.6750 0.6750 0.4353 0.4353
0.3277 0.3277 0.2962 0.2962 0.2449 0.1874 0.1874 0.1581 0.1230 0.1230
0.1382 0.0922 0.0922 0.0831 0.0277 0.0724 0.0639 0.0639 0.0384 0.0384
0.0440 0.0627 0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676300226665E+02 energy without entropy= -0.665918080696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 39) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.6018114E-03 (-0.6354271E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8546649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
2.8169 2.5710 1.3630 1.2146 0.9803 0.9803 0.7530 0.7530 0.4927 0.4927
0.3701 0.3279 0.3279 0.3027 0.3027 0.2453 0.1874 0.1874 0.1581 0.1230
0.1230 0.1382 0.0922 0.0922 0.0831 0.0277 0.0724 0.0639 0.0639 0.0384
0.0384 0.0440 0.0627 0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676294208551E+02 energy without entropy= -0.665940661886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 40) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.5368782E-03 (-0.1619455E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8528188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
3.0668 2.5551 1.5545 0.9809 0.9809 0.9939 0.7430 0.7430 0.6991 0.4848
0.4848 0.3279 0.3279 0.3553 0.3010 0.3010 0.2454 0.1874 0.1874 0.1581
0.1230 0.1230 0.1382 0.0922 0.0922 0.0831 0.0277 0.0724 0.0639 0.0639
0.0384 0.0384 0.0440 0.0627 0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676299577333E+02 energy without entropy= -0.666034377512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 41) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3229422E-03 (-0.1813338E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8538943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
3.2882 2.6117 1.6659 0.9809 0.9809 0.8541 0.8541 0.8278 0.8278 0.5785
0.4928 0.4928 0.3279 0.3279 0.3273 0.3009 0.3009 0.2454 0.1874 0.1874
0.1581 0.1230 0.1230 0.1382 0.0922 0.0922 0.0831 0.0277 0.0724 0.0639
0.0639 0.0384 0.0384 0.0440 0.0627 0.0592 0.0579 0.0535 0.0535 0.0501
free energy = -0.676302806755E+02 energy without entropy= -0.666041072283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 42) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1583781E-03 (-0.8147987E-05)
number of electron 88.0000029 magnetization
augmentation part 1.8531995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
3.8356 2.6782 1.8008 1.1921 0.9803 0.9803 0.9342 0.9342 0.8247 0.8247
0.4735 0.4735 0.4288 0.3279 0.3279 0.3451 0.3015 0.3015 0.2454 0.1874
0.1874 0.1581 0.1230 0.1230 0.1382 0.0922 0.0922 0.0831 0.0277 0.0724
0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592 0.0579 0.0535 0.0535
0.0501
free energy = -0.676304390536E+02 energy without entropy= -0.666055035446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.3296875E-03 (-0.1544565E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8534178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5030
4.1743 2.6039 1.9013 1.3730 0.9804 0.9804 0.8975 0.8975 0.8148 0.8148
0.6284 0.4704 0.4704 0.3279 0.3279 0.3872 0.3565 0.3016 0.3016 0.2454
0.1874 0.1874 0.1581 0.1230 0.1230 0.1382 0.0922 0.0922 0.0831 0.0277
0.0724 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592 0.0579 0.0535
0.0535 0.0501
free energy = -0.676301093660E+02 energy without entropy= -0.666034607461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 44) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8471990E-04 (-0.1843730E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8525012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5164
4.3011 2.6351 1.7435 1.7435 0.9804 0.9804 1.0117 0.8938 0.8938 0.7100
0.7100 0.5182 0.4707 0.4707 0.4220 0.3279 0.3279 0.3459 0.3015 0.3015
0.2454 0.1874 0.1874 0.1581 0.1230 0.1230 0.1382 0.0922 0.0922 0.0831
0.0277 0.0724 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592 0.0579
0.0535 0.0535 0.0501
free energy = -0.676301940859E+02 energy without entropy= -0.666009067281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 45) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1929770E-03 (-0.1421844E-05)
number of electron 88.0000029 magnetization
augmentation part 1.8515269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
4.2282 2.6709 1.8133 1.8133 0.9804 0.9804 0.9074 0.9074 0.8932 0.8932
0.6634 0.6634 0.5008 0.4701 0.4701 0.3279 0.3279 0.3830 0.3392 0.3015
0.3015 0.2454 0.1874 0.1874 0.1581 0.1230 0.1230 0.1382 0.0922 0.0922
0.0831 0.0277 0.0724 0.0639 0.0639 0.0384 0.0384 0.0440 0.0627 0.0592
0.0579 0.0535 0.0535 0.0501
free energy = -0.676303870630E+02 energy without entropy= -0.665998880919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 46) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5466357E-04 (-0.3988343E-06)
number of electron 88.0000029 magnetization
augmentation part 1.8523331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
4.2151 2.5629 2.2204 1.9636 1.0221 1.0221 0.9833 0.9833 0.8606 0.8606
0.7991 0.5068 0.4525 0.4525 0.4465 0.3790 0.3650 0.2955 0.2955 0.2400
0.1514 0.1229 0.0942 0.0122 0.0794 0.0267 0.0267 0.0674 0.0674 0.0406
0.0406 0.0373 0.0524 0.0524 0.0603 0.0603 0.0559 0.0543 0.0495 0.0505
free energy = -0.676304417265E+02 energy without entropy= -0.666001934151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 47) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.3072157E-04 (-0.1229783E-05)
number of electron 88.0000029 magnetization
augmentation part 1.8525472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
4.7766 2.6266 2.0026 2.0026 1.2674 1.2674 0.8017 0.8017 0.8615 0.8615
0.8916 0.8513 0.5345 0.5345 0.4520 0.4031 0.3713 0.3713 0.2933 0.2933
0.2400 0.1506 0.1252 0.0941 0.0132 0.0794 0.0270 0.0270 0.0379 0.0379
0.0670 0.0670 0.0528 0.0528 0.0407 0.0604 0.0604 0.0559 0.0543 0.0498
0.0498
free energy = -0.676304724481E+02 energy without entropy= -0.666000153048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2029004E-04 (-0.2231525E-06)
number of electron 88.0000029 magnetization
augmentation part 1.8524002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
5.4237 2.6407 2.4253 2.0226 1.7875 1.0185 1.0185 0.9218 0.8652 0.8652
0.7667 0.7667 0.5915 0.5110 0.5110 0.4339 0.4089 0.3696 0.3696 0.2940
0.2940 0.2400 0.1503 0.1282 0.0912 0.0130 0.0791 0.0277 0.0277 0.0373
0.0373 0.0674 0.0674 0.0531 0.0531 0.0420 0.0607 0.0607 0.0498 0.0498
0.0560 0.0540
free energy = -0.676304927381E+02 energy without entropy= -0.665997369932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3683727E-05 (-0.1307879E-06)
number of electron 88.0000029 magnetization
augmentation part 1.8524002 magnetization
free energy = -0.676304964219E+02 energy without entropy= -0.665999252058E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0761 2 -94.8811 3 -62.9009 4 -62.0663 5 -62.7160
6 -61.4955 7 -62.1096 8 -61.7622 9 -62.0770 10 -60.5804
11 -80.0841 12 -80.1976 13 -80.0356 14 -80.0992 15 -43.1849
16 -41.7327 17 -41.4430 18 -41.7815 19 -42.4086 20 -42.0043
21 -41.6501 22 -41.6010 23 -42.2889 24 -41.6737 25 -42.9118
26 -41.9481 27 -42.9952 28 -41.4403 29 -41.4360 30 -41.8548
31 -41.5139 32 -41.5979 33 -41.4807 34 -41.7633 35 -41.9567
36 -43.0949 37 -42.9931 38 -43.3321
E-fermi : -5.7776 XC(G=0): -1.9920 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.7144 2.00000
2 -20.8229 2.00000
3 -20.7656 2.00000
4 -20.7051 2.00000
5 -16.3224 2.00000
6 -16.2160 2.00000
7 -15.9865 2.00000
8 -15.0496 2.00000
9 -14.9741 2.00000
10 -14.7578 2.00000
11 -14.4949 2.00000
12 -13.4051 2.00000
13 -12.7149 2.00000
14 -12.3207 2.00000
15 -10.4228 2.00000
16 -9.7971 2.00000
17 -9.0117 2.00000
18 -8.0559 2.00000
19 -8.0541 2.00000
20 -7.9645 2.00000
21 -7.7076 2.00000
22 -7.4439 2.00000
23 -7.1473 2.00000
24 -6.6423 2.00000
25 -6.6332 2.00000
26 -6.4834 2.00001
27 -6.1828 2.01468
28 -6.0343 2.06993
29 -6.0245 2.07089
30 -6.0221 2.07091
31 -5.8909 1.80867
32 -5.8873 1.79111
33 -5.8844 1.77613
34 -5.8620 1.64886
35 -5.8521 1.58463
36 -5.8469 1.54939
37 -5.8363 1.47392
38 -5.8258 1.39512
39 -5.8177 1.33161
40 -5.8116 1.28306
41 -5.8009 1.19584
42 -5.7912 1.11469
43 -5.7838 1.05210
44 -5.7768 0.99336
45 -5.7676 0.91504
46 -5.7580 0.83488
47 -5.7523 0.78799
48 -5.7432 0.71387
49 -5.7342 0.64225
50 -5.7248 0.56979
51 -5.7229 0.55572
52 -5.7194 0.52998
53 -5.7074 0.44474
54 -5.7044 0.42431
55 -5.7004 0.39732
56 -5.6972 0.37671
57 -5.6899 0.33078
58 -5.6792 0.26842
59 -5.6391 0.08549
60 -5.5915 -0.03261
61 -5.4525 -0.04376
62 -5.4086 -0.02553
63 -5.1944 -0.00030
64 -5.0423 -0.00000
65 -4.7260 -0.00000
66 -4.6965 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.000 0.001 0.000
27.891 38.931 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.328 0.002
0.000 0.000 0.001 0.001 8.206 0.001 0.002 15.325
total augmentation occupancy for first ion, spin component: 1
1.512 0.191 -0.019 -0.020 0.000 0.003 0.006 0.000
0.191 0.025 0.006 -0.001 -0.002 0.001 0.001 -0.000
-0.019 0.006 0.492 -0.035 -0.024 0.030 -0.002 -0.001
-0.020 -0.001 -0.035 0.433 -0.034 -0.002 0.027 -0.002
0.000 -0.002 -0.024 -0.034 0.498 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -100.56860 74.59444 -261.21905 -166.70573 -159.01616 19.03233
Hartree 870.88819 996.14422 716.23671 -120.94303 -101.89185 8.84670
E(xc) -295.20021 -295.21239 -295.91612 -0.51170 -0.47115 0.27829
Local -1645.62787 -1954.39767 -1324.50213 278.05606 265.96150 -34.64470
n-local -19.28804 -14.67464 -10.50130 0.01894 0.28409 -1.95934
augment 12.03242 10.94441 11.72412 0.37331 1.09572 0.75276
Kinetic 1146.22467 1144.24124 1133.92934 14.28713 -0.83031 6.05448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6331347 -32.4540839 -24.3421175 4.5749862 5.1318439 -1.6394878
in kB -8.2967328 -10.5044843 -7.8788664 1.4807958 1.6610352 -0.5306566
external PRESSURE = -8.8933612 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.258E+01 -.656E+00 0.171E+02 -.264E+01 0.513E+00 -.174E+02 0.933E-01 0.196E+00 0.379E+00 -.269E-02 0.911E-03 0.191E-02
0.111E+02 -.520E+02 0.448E+02 -.115E+02 0.498E+02 -.437E+02 0.664E+00 0.734E+00 0.520E+00 0.182E-02 -.107E-02 0.128E-02
-.249E+01 0.198E+02 0.599E+01 0.259E+01 -.216E+02 -.585E+01 -.152E+00 0.238E+01 -.154E+00 -.185E-02 -.527E-03 -.514E-03
0.209E+02 -.162E+02 0.601E+01 -.310E+02 0.296E+02 -.110E+02 0.101E+02 -.134E+02 0.503E+01 0.146E-02 0.334E-03 -.257E-03
-.971E+01 -.222E+02 -.562E+01 0.112E+02 0.263E+02 0.702E+01 -.231E+01 -.713E+01 -.246E+01 -.240E-03 -.126E-03 0.363E-03
0.359E+02 -.474E+02 0.406E+02 -.349E+02 0.618E+02 -.437E+02 0.795E+00 -.170E+02 0.602E+01 0.982E-03 -.135E-02 0.250E-02
0.153E+02 -.115E+02 0.151E+02 -.305E+02 0.155E+02 -.211E+02 0.159E+02 -.399E+01 0.614E+01 0.774E-03 0.108E-03 -.612E-04
0.705E+01 0.214E+02 0.227E+02 -.530E+01 -.186E+02 -.324E+02 -.199E+01 -.245E+01 0.129E+02 0.484E-03 0.424E-03 0.407E-03
-.168E+02 0.219E+01 -.606E+01 0.318E+02 -.310E+01 -.221E+01 -.154E+02 0.966E+00 0.855E+01 0.108E-02 0.455E-03 -.398E-03
0.137E+02 0.349E+02 -.346E+02 -.139E+02 -.406E+02 0.395E+02 0.268E+00 0.733E+01 -.627E+01 0.161E-02 0.500E-03 -.432E-03
-.606E+02 -.205E+02 0.523E+02 0.780E+02 0.134E+02 -.681E+02 -.213E+02 0.812E+01 0.196E+02 0.450E-02 0.443E-02 -.554E-02
-.823E+01 0.688E+02 -.395E+02 0.851E+01 -.699E+02 0.399E+02 -.158E+00 0.178E+01 -.878E+00 0.607E-02 -.196E-02 -.574E-02
-.731E+00 -.270E+01 -.455E+01 -.258E+01 0.411E+01 0.637E+01 0.472E+01 -.190E+01 -.239E+01 -.425E-02 0.220E-02 -.197E-02
-.343E+02 -.232E+01 -.704E+02 0.388E+02 0.998E+00 0.757E+02 -.676E+01 0.225E+01 -.823E+01 -.318E-02 -.258E-03 -.218E-02
0.327E+02 -.166E+01 -.205E+02 -.364E+02 0.189E+01 0.226E+02 0.427E+01 -.297E+00 -.237E+01 -.100E-01 0.784E-03 0.562E-02
-.302E+01 -.880E+00 -.377E+01 0.300E+01 0.864E+00 0.375E+01 0.115E-01 0.133E-01 0.168E-01 -.620E-03 -.569E-03 -.277E-03
0.116E+01 0.109E+01 -.109E+01 -.121E+01 -.111E+01 0.110E+01 0.886E-02 0.180E-01 0.233E-01 -.109E-02 -.411E-04 -.853E-04
-.481E+01 0.575E+00 -.461E+01 0.349E+01 0.192E+00 0.394E+01 -.222E+00 0.162E+00 -.135E+00 -.161E-03 0.323E-04 -.101E-03
0.169E+02 -.838E+01 -.273E+01 -.160E+02 0.782E+01 0.255E+01 0.223E+01 -.115E+01 -.613E+00 -.353E-03 -.342E-03 -.249E-03
0.363E+02 -.236E+02 -.388E+02 -.351E+02 0.230E+02 0.379E+02 0.240E+01 -.875E+00 -.244E+01 0.104E-02 0.934E-03 -.153E-02
-.222E+01 -.534E+01 -.253E+01 0.222E+01 0.531E+01 0.252E+01 -.103E-01 0.110E-01 -.432E-02 0.634E-03 0.176E-03 -.182E-03
0.862E+01 0.233E+02 -.157E+02 -.818E+01 -.218E+02 0.148E+02 0.477E+00 0.141E+01 -.117E+01 0.171E-03 0.878E-04 0.209E-04
-.137E+02 -.116E+01 0.514E+01 0.128E+02 0.142E+01 -.489E+01 -.231E+01 0.810E+00 0.529E+00 -.665E-03 -.687E-03 -.168E-03
0.490E+01 0.768E+01 -.235E+01 -.482E+01 -.758E+01 0.238E+01 -.363E-01 -.237E-01 -.165E-01 -.415E-03 0.507E-03 -.167E-03
-.312E+02 0.124E+02 -.154E+02 0.344E+02 -.135E+02 0.170E+02 -.390E+01 0.172E+01 -.207E+01 0.160E-04 0.145E-03 -.204E-03
0.200E+02 0.366E+02 0.951E+01 -.205E+02 -.393E+02 -.938E+01 0.987E+00 0.430E+01 -.530E-01 0.320E-03 0.374E-03 0.558E-03
-.104E+01 0.207E+00 0.835E+01 -.501E+00 0.338E+00 -.795E+01 0.768E+00 -.922E-01 0.159E+00 -.534E-03 0.404E-03 -.388E-03
0.284E+00 -.402E+01 0.493E+01 -.260E+00 0.350E+01 -.452E+01 0.138E-01 -.717E-01 0.574E-01 0.222E-03 -.377E-03 0.333E-03
0.888E+00 0.479E+00 0.157E+01 -.901E+00 -.466E+00 -.156E+01 -.121E-02 0.269E-02 0.118E-01 0.598E-03 0.153E-03 0.150E-03
0.236E+00 -.807E+01 -.331E+01 0.873E+00 0.705E+01 0.376E+01 0.189E+00 -.189E+00 0.171E-01 0.304E-04 -.757E-04 -.139E-03
0.457E+01 0.632E+00 0.103E+01 -.457E+01 -.639E+00 -.977E+00 0.157E-01 -.560E-02 -.578E-02 0.266E-03 -.197E-04 0.131E-03
-.132E+01 -.152E+01 0.627E+01 0.153E+01 0.122E+01 -.595E+01 0.277E-01 -.258E-01 0.195E-01 -.311E-03 -.603E-06 0.314E-03
-.130E+01 -.142E+01 0.373E+01 0.132E+01 0.142E+01 -.371E+01 -.129E-01 0.177E-01 0.200E-01 -.218E-03 -.271E-04 0.150E-03
0.698E+01 -.391E+01 -.378E+01 -.685E+01 0.386E+01 0.369E+01 -.112E-01 -.102E-01 -.144E-01 0.110E-03 -.301E-03 -.217E-03
-.389E+01 -.440E+01 0.687E+01 0.376E+01 0.463E+01 -.698E+01 -.365E-01 0.316E-01 -.899E-01 -.556E-03 -.176E-04 0.190E-03
-.868E+01 0.369E+00 -.895E+01 0.109E+02 -.186E+01 0.113E+02 -.226E+01 0.151E+01 -.266E+01 0.615E-04 0.469E-03 -.695E-03
-.573E+00 -.861E+01 0.151E+02 -.112E+01 0.993E+01 -.174E+02 0.121E+01 -.136E+01 0.253E+01 -.157E-03 0.395E-03 -.470E-03
-.207E+02 0.304E+02 -.117E+02 0.236E+02 -.344E+02 0.132E+02 -.299E+01 0.401E+01 -.156E+01 -.756E-03 0.143E-02 -.550E-03
-----------------------------------------------------------------------------------------------
0.147E+02 0.122E+02 -.289E+02 -.249E-13 0.853E-13 -.195E-13 -.147E+02 -.122E+02 0.289E+02 -.583E-02 0.751E-02 -.859E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028315 0.053068 0.125574
20.93399 3.39622 6.94209 0.281629 -1.480593 1.599853
8.30249 2.00567 10.58640 -0.048393 0.539932 -0.014942
21.92399 7.86807 1.22024 0.034765 -0.028118 0.000232
1.50706 13.95316 6.96697 -0.786291 -3.110778 -1.064686
4.71383 12.05278 12.56051 1.794034 -2.516613 2.935137
14.85558 11.91281 9.16479 0.645516 0.000050 0.075965
1.05104 11.77686 6.06804 -0.236103 0.391423 3.162463
11.71082 4.88213 3.07285 -0.483725 0.058711 0.276521
20.95422 1.91342 8.15077 0.110886 1.598955 -1.370217
15.38324 5.35297 13.25445 -3.923887 0.989646 3.813259
14.84764 3.11004 -0.03192 0.122053 0.710539 -0.516729
9.24523 8.18111 12.32316 1.404074 -0.482348 -0.571998
6.03341 11.44862 14.29122 -2.336626 0.928104 -2.947008
10.69538 4.95405 3.64057 0.491137 -0.066233 -0.298241
9.89169 13.80662 1.04245 -0.008095 -0.003479 -0.003975
6.03546 3.78588 2.17613 -0.034833 -0.007559 0.025909
2.20533 3.83871 10.03285 -1.540171 0.929005 -0.801115
7.66308 4.50427 10.81337 3.171310 -1.712131 -0.796403
14.54572 5.68784 14.07444 3.603542 -1.525273 -3.280589
16.70285 9.47465 14.67384 -0.007386 -0.022458 -0.008428
0.68074 10.66876 7.05215 0.914932 2.906052 -2.061373
8.55461 4.07370 10.58975 -3.155065 1.072230 0.777265
5.23593 7.66505 13.56385 0.044904 0.074609 0.012115
15.83663 11.49380 9.67645 -0.663444 0.577289 -0.557960
4.42164 10.88145 12.54526 0.422582 1.554841 0.076360
11.45970 7.36813 11.80276 -0.778915 0.453191 0.564000
15.15717 14.41999 7.27178 0.037684 -0.592416 0.467036
17.89786 8.94960 6.57197 -0.013986 0.015013 0.016363
0.55252 4.78013 9.17721 1.297875 -1.217146 0.475362
0.54092 9.68702 12.03361 0.018250 -0.013028 0.051482
7.07354 13.56239 9.02470 0.230126 -0.327674 0.332295
2.29812 2.02338 3.79343 -0.003149 0.013631 0.043360
2.31479 12.63409 0.43897 0.116487 -0.053185 -0.104104
8.17640 11.09367 10.62816 -0.166064 0.259043 -0.199868
13.11794 6.85048 12.59696 -0.067757 0.012095 -0.353001
12.62962 7.17642 12.01555 -0.478431 -0.039805 0.176418
0.57777 6.99414 1.56123 -0.037781 0.061411 -0.056332
-----------------------------------------------------------------------------------
total drift: 0.015559 0.024556 -0.004152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -67.6304964219 eV
energy without entropy= -66.5999252058 energy(sigma->0) = -67.28697268
d Force = 0.4472274E+01[ 0.405E+01, 0.490E+01] d Energy = 0.4554667E+01-0.824E-01
d Force =-0.4905418E+02[-0.546E+02,-0.435E+02] d Ewald =-0.4876932E+02-0.285E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.859E+01 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2569
eigenvalue spectrum of G is 0.0028 0.2947 0.4731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4952831E+00 (-0.3511795E+00)
number of electron 88.0000007 magnetization
augmentation part 1.7897867 magnetization
free energy = -0.671352095928E+02 energy without entropy= -0.661026221286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3722237E+01 (-0.1027544E+01)
number of electron 87.9999969 magnetization
augmentation part 2.0425839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0922
0.0922
free energy = -0.708574462347E+02 energy without entropy= -0.704471238238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2061070E+01 (-0.6341292E+00)
number of electron 88.0000020 magnetization
augmentation part 1.6295013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0749
0.1063 0.0435
free energy = -0.687963765560E+02 energy without entropy= -0.682388628857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.4626248E+00 (-0.7848339E+00)
number of electron 87.9999998 magnetization
augmentation part 2.5306963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0729
0.0941 0.0941 0.0305
free energy = -0.683337517148E+02 energy without entropy= -0.676621156007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9820346E+00 (-0.1026092E+00)
number of electron 87.9999979 magnetization
augmentation part 1.7397060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0769
0.1205 0.1205 0.0334 0.0334
free energy = -0.673517171315E+02 energy without entropy= -0.662840314186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1408400E+00 (-0.7740424E-01)
number of electron 88.0000005 magnetization
augmentation part 1.9767659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0898
0.1616 0.1616 0.0657 0.0299 0.0299
free energy = -0.672108771529E+02 energy without entropy= -0.663380615827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1109920E+00 (-0.1308944E+00)
number of electron 88.0000005 magnetization
augmentation part 2.1252105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1045
0.2270 0.2270 0.0841 0.0341 0.0275 0.0275
free energy = -0.673218691763E+02 energy without entropy= -0.665050640394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1222625E+00 (-0.1743984E+00)
number of electron 87.9999995 magnetization
augmentation part 1.7916437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1048
0.2534 0.2534 0.0868 0.0556 0.0298 0.0298 0.0246
free energy = -0.671996067094E+02 energy without entropy= -0.661961906821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1153707E+00 (-0.7024939E-01)
number of electron 88.0000008 magnetization
augmentation part 1.8523719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1114
0.2606 0.2606 0.1523 0.0857 0.0486 0.0297 0.0297 0.0242
free energy = -0.670842360552E+02 energy without entropy= -0.661092210350E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7037336E-01 (-0.2254609E-01)
number of electron 88.0000007 magnetization
augmentation part 1.7954765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1206
0.2826 0.2826 0.2648 0.0855 0.0527 0.0336 0.0299 0.0299 0.0242
free energy = -0.671546094197E+02 energy without entropy= -0.661020455082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3487760E-01 (-0.4428262E-01)
number of electron 88.0000003 magnetization
augmentation part 1.8970190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.2985 0.2985 0.2860 0.0891 0.0711 0.0501 0.0242 0.0305 0.0305 0.0293
free energy = -0.671197318171E+02 energy without entropy= -0.661420278390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8243136E-04 (-0.1427180E-01)
number of electron 88.0000005 magnetization
augmentation part 1.8236728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1183
0.3145 0.3145 0.2448 0.1377 0.0789 0.0552 0.0419 0.0242 0.0302 0.0302
0.0297
free energy = -0.671196493858E+02 energy without entropy= -0.661436208135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9156715E-03 (-0.4135813E-02)
number of electron 88.0000003 magnetization
augmentation part 1.9119558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1204
0.3390 0.3390 0.2096 0.2096 0.0801 0.0580 0.0551 0.0402 0.0242 0.0301
0.0301 0.0296
free energy = -0.671205650573E+02 energy without entropy= -0.661142846939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3558418E-02 (-0.4125270E-02)
number of electron 88.0000006 magnetization
augmentation part 1.8380995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1424
0.4463 0.4463 0.2547 0.2547 0.1157 0.0821 0.0594 0.0469 0.0242 0.0311
0.0311 0.0297 0.0297
free energy = -0.671170066392E+02 energy without entropy= -0.660859371403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1025015E-01 (-0.4041852E-02)
number of electron 88.0000002 magnetization
augmentation part 1.8401003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1688
0.6471 0.6471 0.2753 0.2753 0.1354 0.0826 0.0614 0.0501 0.0435 0.0242
0.0299 0.0299 0.0309 0.0309
free energy = -0.671272567852E+02 energy without entropy= -0.661534106829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8117472E-02 (-0.6521104E-02)
number of electron 88.0000007 magnetization
augmentation part 1.8512386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1782
0.7452 0.7452 0.2806 0.2806 0.1539 0.0914 0.0833 0.0578 0.0493 0.0403
0.0242 0.0307 0.0307 0.0299 0.0299
free energy = -0.671191393134E+02 energy without entropy= -0.660970420900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4419855E-03 (-0.4379774E-02)
number of electron 88.0000004 magnetization
augmentation part 1.8115694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1827
0.7610 0.7610 0.2835 0.2835 0.2769 0.1250 0.0829 0.0624 0.0565 0.0471
0.0379 0.0242 0.0307 0.0307 0.0298 0.0298
free energy = -0.671195812989E+02 energy without entropy= -0.660948482081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1054373E-02 (-0.1817323E-02)
number of electron 88.0000005 magnetization
augmentation part 1.8342408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2030
1.2933 0.4795 0.4795 0.2777 0.2777 0.1351 0.0873 0.0816 0.0594 0.0514
0.0464 0.0372 0.0242 0.0306 0.0306 0.0299 0.0299
free energy = -0.671206356717E+02 energy without entropy= -0.661026926076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1858049E-02 (-0.1151839E-02)
number of electron 88.0000005 magnetization
augmentation part 1.8333799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2103
1.4244 0.5174 0.5174 0.2747 0.2747 0.1549 0.1321 0.0813 0.0705 0.0583
0.0516 0.0453 0.0371 0.0242 0.0306 0.0306 0.0299 0.0299
free energy = -0.671187776227E+02 energy without entropy= -0.660903199968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.8644219E-03 (-0.6128997E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8456436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2231
1.5442 0.5960 0.5960 0.2767 0.2767 0.2589 0.1354 0.0809 0.0809 0.0600
0.0552 0.0501 0.0453 0.0242 0.0371 0.0306 0.0306 0.0299 0.0299
free energy = -0.671196420446E+02 energy without entropy= -0.661018348040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3507064E-03 (-0.3748666E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8524301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
1.7429 0.6318 0.6318 0.4236 0.2768 0.2768 0.1798 0.1339 0.0808 0.0808
0.0597 0.0538 0.0498 0.0451 0.0242 0.0370 0.0299 0.0299 0.0306 0.0306
free energy = -0.671192913382E+02 energy without entropy= -0.660991498564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3225210E-03 (-0.1086412E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8507764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
1.8537 0.6259 0.6259 0.5195 0.2764 0.2764 0.1964 0.1340 0.0810 0.0810
0.0655 0.0592 0.0540 0.0495 0.0450 0.0242 0.0370 0.0299 0.0299 0.0306
0.0306
free energy = -0.671196138593E+02 energy without entropy= -0.661000946557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 23) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.1989805E-03 (-0.1281258E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8514763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
2.0378 0.7717 0.6030 0.6030 0.2761 0.2761 0.2486 0.1582 0.1341 0.0807
0.0807 0.0596 0.0242 0.0299 0.0299 0.0306 0.0306 0.0370 0.0546 0.0451
0.0495 0.0495
free energy = -0.671194148788E+02 energy without entropy= -0.660995475121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4880790E-04 (-0.7205275E-04)
number of electron 88.0000005 magnetization
augmentation part 1.8429538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2600
2.1109 0.8288 0.6032 0.6032 0.2762 0.2762 0.2770 0.1727 0.1352 0.0963
0.0807 0.0807 0.0597 0.0242 0.0299 0.0299 0.0306 0.0306 0.0370 0.0542
0.0450 0.0502 0.0478
free energy = -0.671194636867E+02 energy without entropy= -0.660976609243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 25) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1100184E-03 (-0.3242310E-04)
number of electron 88.0000005 magnetization
augmentation part 1.8430482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
2.2753 0.9845 0.5901 0.5901 0.4314 0.2761 0.2761 0.2218 0.1500 0.1330
0.0808 0.0808 0.0242 0.0299 0.0299 0.0306 0.0306 0.0370 0.0598 0.0577
0.0542 0.0451 0.0498 0.0476
free energy = -0.671195737051E+02 energy without entropy= -0.660975820967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 26) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.2932582E-04 (-0.2258058E-04)
number of electron 88.0000005 magnetization
augmentation part 1.8407047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
2.3038 0.9985 0.5864 0.5864 0.4503 0.2760 0.2760 0.2258 0.1524 0.1328
0.0940 0.0806 0.0806 0.0242 0.0299 0.0299 0.0306 0.0306 0.0597 0.0370
0.0566 0.0540 0.0450 0.0500 0.0474
free energy = -0.671195443793E+02 energy without entropy= -0.660957848504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 27) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1667077E-04 (-0.1779959E-04)
number of electron 88.0000005 magnetization
augmentation part 1.8416764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2879
2.4104 0.8836 0.8836 0.5600 0.5600 0.4139 0.2759 0.2759 0.2208 0.1498
0.1332 0.0807 0.0807 0.0242 0.0299 0.0299 0.0306 0.0306 0.0650 0.0370
0.0596 0.0552 0.0537 0.0499 0.0451 0.0474
free energy = -0.671195610501E+02 energy without entropy= -0.660963925864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 28) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1098364E-04 (-0.4981521E-05)
number of electron 88.0000005 magnetization
augmentation part 1.8455736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
2.4214 0.8983 0.8983 0.5582 0.5582 0.4196 0.2759 0.2759 0.2171 0.2171
0.1488 0.1333 0.0808 0.0808 0.0242 0.0299 0.0299 0.0306 0.0306 0.0370
0.0644 0.0597 0.0549 0.0539 0.0499 0.0451 0.0474
free energy = -0.671195720337E+02 energy without entropy= -0.660963791396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 29) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2589529E-04 (-0.3031554E-05)
number of electron 88.0000005 magnetization
augmentation part 1.8454489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3120
2.4920 1.1174 1.1174 0.6392 0.5578 0.5578 0.4195 0.2760 0.2760 0.2223
0.1494 0.1332 0.0808 0.0808 0.0242 0.0299 0.0299 0.0306 0.0306 0.0370
0.0648 0.0451 0.0474 0.0499 0.0598 0.0538 0.0551 0.0580
free energy = -0.671195979290E+02 energy without entropy= -0.660963132504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 30) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.1892145E-05 (-0.2378691E-05)
number of electron 88.0000005 magnetization
augmentation part 1.8454489 magnetization
free energy = -0.671195960368E+02 energy without entropy= -0.660966169354E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0740 2 -94.9011 3 -62.8977 4 -62.0669 5 -62.7318
6 -61.5308 7 -62.1295 8 -61.7914 9 -62.0719 10 -60.6017
11 -80.1065 12 -80.1917 13 -80.0343 14 -80.0913 15 -43.1957
16 -41.7311 17 -41.4413 18 -41.7830 19 -42.4104 20 -41.9475
21 -41.6479 22 -41.5642 23 -42.2845 24 -41.6727 25 -42.8113
26 -41.9175 27 -42.9996 28 -41.4350 29 -41.4346 30 -41.8546
31 -41.5124 32 -41.5957 33 -41.4753 34 -41.7587 35 -41.9550
36 -43.1003 37 -42.9987 38 -43.3175
E-fermi : -5.7758 XC(G=0): -1.9903 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6294 2.00000
2 -20.8049 2.00000
3 -20.7609 2.00000
4 -20.7033 2.00000
5 -16.3122 2.00000
6 -16.2227 2.00000
7 -15.9139 2.00000
8 -15.0291 2.00000
9 -14.9709 2.00000
10 -14.7299 2.00000
11 -14.4892 2.00000
12 -13.4091 2.00000
13 -12.7129 2.00000
14 -12.3278 2.00000
15 -10.3601 2.00000
16 -9.8224 2.00000
17 -8.9450 2.00000
18 -8.0540 2.00000
19 -8.0526 2.00000
20 -7.9612 2.00000
21 -7.6794 2.00000
22 -7.4303 2.00000
23 -7.1352 2.00000
24 -6.6296 2.00000
25 -6.6157 2.00000
26 -6.4728 2.00001
27 -6.1790 2.01520
28 -6.0272 2.07062
29 -6.0222 2.07090
30 -6.0183 2.07087
31 -5.8903 1.81431
32 -5.8868 1.79714
33 -5.8832 1.77936
34 -5.8608 1.65189
35 -5.8521 1.59617
36 -5.8449 1.54734
37 -5.8359 1.48389
38 -5.8246 1.39930
39 -5.8157 1.33019
40 -5.8094 1.27974
41 -5.7977 1.18391
42 -5.7893 1.11358
43 -5.7820 1.05188
44 -5.7750 0.99275
45 -5.7665 0.92098
46 -5.7559 0.83249
47 -5.7500 0.78344
48 -5.7409 0.70963
49 -5.7321 0.63930
50 -5.7228 0.56844
51 -5.7217 0.55980
52 -5.7174 0.52796
53 -5.7051 0.44072
54 -5.7026 0.42359
55 -5.6985 0.39654
56 -5.6954 0.37623
57 -5.6880 0.33025
58 -5.6774 0.26833
59 -5.6376 0.08661
60 -5.5881 -0.03515
61 -5.4512 -0.04401
62 -5.4284 -0.03391
63 -5.1923 -0.00029
64 -5.0520 -0.00000
65 -4.7457 -0.00000
66 -4.7148 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.890 0.000 0.000 0.000 0.000 0.001 0.000
27.890 38.931 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.328 0.002
0.000 0.000 0.001 0.001 8.206 0.001 0.002 15.325
total augmentation occupancy for first ion, spin component: 1
1.511 0.191 -0.019 -0.020 0.000 0.003 0.006 0.000
0.191 0.025 0.006 -0.001 -0.002 0.001 0.001 -0.000
-0.019 0.006 0.493 -0.036 -0.024 0.030 -0.002 -0.001
-0.020 -0.001 -0.036 0.435 -0.034 -0.002 0.027 -0.002
0.000 -0.002 -0.024 -0.034 0.500 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -102.71618 71.40365 -262.83250 -166.22540 -158.21378 17.94458
Hartree 868.76698 993.42131 714.64183 -120.86300 -101.39059 7.91003
E(xc) -294.98661 -294.98404 -295.70157 -0.51070 -0.47613 0.27727
Local -1641.13573 -1948.99286 -1320.91948 277.59010 264.79522 -32.59274
n-local -18.64349 -14.44426 -9.91283 -0.08230 0.36796 -2.05581
augment 11.99769 10.97458 11.69770 0.38162 1.07639 0.77932
Kinetic 1144.81408 1144.06836 1132.62530 14.46287 -1.03128 6.30208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9969625 -32.6469531 -24.4952364 4.7531942 5.1277869 -1.4352773
in kB -8.4144937 -10.5669107 -7.9284268 1.5384768 1.6597220 -0.4645594
external PRESSURE = -8.9699438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.257E+01 -.650E+00 0.171E+02 -.264E+01 0.510E+00 -.174E+02 0.926E-01 0.195E+00 0.381E+00 -.845E-03 -.170E-02 -.324E-02
0.112E+02 -.514E+02 0.443E+02 -.116E+02 0.493E+02 -.434E+02 0.681E+00 0.561E+00 0.684E+00 -.447E-02 -.187E-01 0.176E-01
-.247E+01 0.197E+02 0.597E+01 0.256E+01 -.216E+02 -.583E+01 -.137E+00 0.245E+01 -.157E+00 0.211E-02 0.223E-02 -.232E-02
0.209E+02 -.162E+02 0.599E+01 -.309E+02 0.295E+02 -.110E+02 0.101E+02 -.134E+02 0.503E+01 -.460E-02 -.347E-02 0.306E-02
-.963E+01 -.217E+02 -.554E+01 0.112E+02 0.257E+02 0.691E+01 -.230E+01 -.698E+01 -.243E+01 -.106E-01 0.127E-01 0.277E-02
0.353E+02 -.467E+02 0.398E+02 -.343E+02 0.612E+02 -.429E+02 0.701E+00 -.170E+02 0.593E+01 -.158E-01 0.648E-02 -.153E-01
0.148E+02 -.113E+02 0.148E+02 -.298E+02 0.152E+02 -.207E+02 0.159E+02 -.398E+01 0.609E+01 0.313E-02 0.147E-02 -.385E-02
0.707E+01 0.212E+02 0.223E+02 -.532E+01 -.185E+02 -.320E+02 -.199E+01 -.242E+01 0.129E+02 -.871E-02 -.972E-02 -.622E-02
-.169E+02 0.219E+01 -.598E+01 0.319E+02 -.310E+01 -.231E+01 -.154E+02 0.967E+00 0.855E+01 0.642E-02 -.939E-03 0.146E-02
0.138E+02 0.343E+02 -.342E+02 -.139E+02 -.401E+02 0.392E+02 0.271E+00 0.743E+01 -.636E+01 -.747E-02 0.170E-01 -.852E-02
-.596E+02 -.206E+02 0.513E+02 0.761E+02 0.138E+02 -.662E+02 -.205E+02 0.782E+01 0.189E+02 0.713E-02 -.110E-01 0.232E-02
-.813E+01 0.683E+02 -.394E+02 0.840E+01 -.694E+02 0.397E+02 -.159E+00 0.175E+01 -.861E+00 0.710E-02 -.120E-02 0.537E-03
-.872E+00 -.258E+01 -.453E+01 -.241E+01 0.399E+01 0.635E+01 0.467E+01 -.188E+01 -.238E+01 0.625E-02 -.618E-02 -.775E-02
-.335E+02 -.261E+01 -.694E+02 0.378E+02 0.133E+01 0.745E+02 -.654E+01 0.218E+01 -.796E+01 -.482E-02 0.222E-02 0.342E-02
0.327E+02 -.167E+01 -.206E+02 -.365E+02 0.191E+01 0.227E+02 0.428E+01 -.299E+00 -.238E+01 -.247E-02 0.327E-03 0.280E-02
-.303E+01 -.890E+00 -.377E+01 0.301E+01 0.873E+00 0.375E+01 0.116E-01 0.134E-01 0.168E-01 0.188E-02 0.822E-03 0.819E-03
0.116E+01 0.109E+01 -.109E+01 -.120E+01 -.112E+01 0.109E+01 0.890E-02 0.180E-01 0.234E-01 -.601E-03 0.223E-03 0.761E-03
-.474E+01 0.552E+00 -.457E+01 0.345E+01 0.205E+00 0.392E+01 -.217E+00 0.159E+00 -.132E+00 -.348E-02 -.311E-03 -.183E-02
0.166E+02 -.818E+01 -.267E+01 -.155E+02 0.754E+01 0.244E+01 0.213E+01 -.110E+01 -.588E+00 -.826E-03 0.297E-03 -.172E-02
0.348E+02 -.229E+02 -.373E+02 -.332E+02 0.221E+02 0.361E+02 0.219E+01 -.787E+00 -.223E+01 0.160E-02 -.213E-02 0.471E-03
-.221E+01 -.533E+01 -.253E+01 0.221E+01 0.530E+01 0.253E+01 -.103E-01 0.110E-01 -.424E-02 0.781E-03 -.152E-03 0.574E-03
0.849E+01 0.228E+02 -.155E+02 -.804E+01 -.213E+02 0.146E+02 0.459E+00 0.136E+01 -.113E+01 -.206E-02 -.240E-02 0.261E-03
-.134E+02 -.134E+01 0.508E+01 0.124E+02 0.166E+01 -.479E+01 -.221E+01 0.758E+00 0.505E+00 0.211E-03 0.669E-03 -.147E-02
0.492E+01 0.767E+01 -.234E+01 -.483E+01 -.756E+01 0.237E+01 -.363E-01 -.235E-01 -.166E-01 -.250E-02 -.213E-02 -.306E-03
-.308E+02 0.122E+02 -.152E+02 0.337E+02 -.132E+02 0.165E+02 -.377E+01 0.166E+01 -.199E+01 0.154E-04 0.528E-03 -.139E-02
0.196E+02 0.364E+02 0.916E+01 -.202E+02 -.390E+02 -.901E+01 0.948E+00 0.425E+01 -.865E-01 -.394E-02 -.105E-02 -.320E-02
-.933E+00 0.189E+00 0.835E+01 -.606E+00 0.355E+00 -.795E+01 0.774E+00 -.927E-01 0.161E+00 0.545E-02 -.198E-02 -.177E-02
0.271E+00 -.400E+01 0.492E+01 -.251E+00 0.348E+01 -.451E+01 0.133E-01 -.718E-01 0.575E-01 0.137E-02 0.170E-03 0.566E-04
0.892E+00 0.472E+00 0.157E+01 -.904E+00 -.458E+00 -.156E+01 -.124E-02 0.251E-02 0.117E-01 0.861E-04 -.815E-03 -.305E-03
0.199E+00 -.805E+01 -.333E+01 0.890E+00 0.703E+01 0.378E+01 0.181E+00 -.187E+00 0.125E-01 -.330E-02 -.374E-02 -.257E-02
0.457E+01 0.631E+00 0.103E+01 -.457E+01 -.637E+00 -.977E+00 0.158E-01 -.550E-02 -.575E-02 -.143E-02 -.788E-03 0.225E-03
-.133E+01 -.151E+01 0.626E+01 0.153E+01 0.121E+01 -.595E+01 0.274E-01 -.256E-01 0.194E-01 0.128E-03 0.145E-03 -.109E-02
-.130E+01 -.142E+01 0.374E+01 0.132E+01 0.142E+01 -.372E+01 -.132E-01 0.173E-01 0.205E-01 -.261E-02 0.994E-03 0.120E-02
0.696E+01 -.390E+01 -.377E+01 -.683E+01 0.386E+01 0.367E+01 -.107E-01 -.102E-01 -.149E-01 -.268E-02 0.463E-03 0.687E-03
-.388E+01 -.442E+01 0.687E+01 0.375E+01 0.464E+01 -.698E+01 -.366E-01 0.313E-01 -.896E-01 0.503E-03 0.649E-03 -.290E-02
-.867E+01 0.401E+00 -.903E+01 0.109E+02 -.189E+01 0.113E+02 -.225E+01 0.150E+01 -.266E+01 0.228E-02 -.948E-03 -.197E-03
-.616E+00 -.860E+01 0.150E+02 -.107E+01 0.992E+01 -.174E+02 0.120E+01 -.136E+01 0.254E+01 0.283E-02 -.100E-02 -.543E-03
-.206E+02 0.304E+02 -.117E+02 0.236E+02 -.343E+02 0.131E+02 -.298E+01 0.399E+01 -.155E+01 -.375E-02 0.243E-02 -.530E-03
-----------------------------------------------------------------------------------------------
0.140E+02 0.125E+02 -.287E+02 -.355E-14 -.142E-13 -.284E-13 -.139E+02 -.125E+02 0.287E+02 -.377E-01 -.205E-01 -.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.027772 0.052549 0.126639
20.93325 3.39995 6.93800 0.288483 -1.512288 1.632688
8.30268 2.00450 10.58645 -0.044925 0.571114 -0.014251
21.92357 7.86857 1.22008 0.054362 -0.055144 0.010617
1.50942 13.96277 6.97014 -0.774364 -3.037100 -1.047314
4.70761 12.05763 12.55152 1.700775 -2.578657 2.843267
14.84893 11.91349 9.16467 0.867351 -0.085569 0.184090
1.05165 11.77537 6.05889 -0.248111 0.337354 3.156614
11.71010 4.88211 3.07323 -0.449640 0.056664 0.257110
20.95486 1.91015 8.15229 0.112158 1.629840 -1.397621
15.39437 5.35028 13.24362 -4.041515 1.046719 3.931480
14.84727 3.10787 -0.03034 0.121411 0.697037 -0.508780
9.24105 8.18255 12.32481 1.388245 -0.476316 -0.570947
6.04084 11.44587 14.30056 -2.252275 0.895664 -2.840773
10.69609 4.95409 3.64025 0.457474 -0.064032 -0.279535
9.89171 13.80663 1.04246 -0.008706 -0.003515 -0.003998
6.03556 3.78590 2.17606 -0.035086 -0.007376 0.026044
2.20999 3.83591 10.03528 -1.513899 0.914639 -0.787000
7.65431 4.50907 10.81556 3.246040 -1.749862 -0.815946
14.53554 5.69220 14.08362 3.726945 -1.569011 -3.406161
16.70287 9.47472 14.67387 -0.007705 -0.022302 -0.008294
0.67806 10.66018 7.05801 0.911328 2.891557 -2.071965
8.56328 4.07038 10.58761 -3.233459 1.079590 0.796112
5.23581 7.66485 13.56381 0.045376 0.077286 0.012433
15.84237 11.49055 9.67999 -0.882424 0.663000 -0.664832
4.42078 10.87944 12.54474 0.430631 1.647515 0.059932
11.46212 7.36678 11.80112 -0.761082 0.448422 0.562603
15.15707 14.42177 7.27038 0.034772 -0.592011 0.466627
17.89790 8.94956 6.57192 -0.014181 0.014851 0.016249
0.54851 4.78371 9.17565 1.266169 -1.207912 0.454448
0.54087 9.68706 12.03346 0.018007 -0.012787 0.051625
7.07286 13.56335 9.02373 0.228506 -0.325300 0.331150
2.29812 2.02333 3.79332 -0.003982 0.012735 0.044626
2.31447 12.63424 0.43925 0.119022 -0.053998 -0.106117
8.17688 11.09289 10.62876 -0.165858 0.255682 -0.197149
13.11811 6.85049 12.59792 -0.065241 0.012003 -0.352109
12.63098 7.17649 12.01511 -0.483946 -0.039774 0.175192
0.57820 6.99355 1.56156 -0.058428 0.088734 -0.066753
-----------------------------------------------------------------------------------
total drift: 0.029146 0.020672 -0.008760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -67.1195960368 eV
energy without entropy= -66.0966169354 energy(sigma->0) = -66.77860300
d Force =-0.5106420E+00[-0.514E+00,-0.507E+00] d Energy =-0.5109004E+00 0.258E-03
d Force = 0.6952514E+01[ 0.687E+01, 0.703E+01] d Ewald = 0.6951826E+01 0.688E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.879E+01 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.3525
eigenvalue spectrum of G is 0.0030 0.1478 0.4726 0.7865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1437621E+01 (-0.3222690E+01)
number of electron 88.0000027 magnetization
augmentation part 1.9144165 magnetization
free energy = -0.685572185806E+02 energy without entropy= -0.675800199728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1225483E+02 (-0.1937644E+01)
number of electron 88.0000038 magnetization
augmentation part 1.3673053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0908
0.0908
free energy = -0.808120515006E+02 energy without entropy= -0.801652089233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.8731448E+01 (-0.9634564E+00)
number of electron 88.0000012 magnetization
augmentation part 1.6782168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.0866 0.0866
free energy = -0.720806037597E+02 energy without entropy= -0.718222275179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3081997E+01 (-0.6297502E+00)
number of electron 88.0000031 magnetization
augmentation part 1.8914442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0741
0.0912 0.0912 0.0399
free energy = -0.689986069588E+02 energy without entropy= -0.683289985416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3803244E+00 (-0.3031765E+00)
number of electron 88.0000033 magnetization
augmentation part 1.9756994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0758
0.1019 0.1019 0.0705 0.0290
free energy = -0.686182825728E+02 energy without entropy= -0.677366940520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1841653E-01 (-0.2006509E+00)
number of electron 88.0000024 magnetization
augmentation part 1.5535441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.3263 0.0981 0.0981 0.0461 0.0234
free energy = -0.685998660388E+02 energy without entropy= -0.676081092520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2494565E+00 (-0.2715760E+00)
number of electron 88.0000042 magnetization
augmentation part 2.4491461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1189
0.4096 0.0989 0.0989 0.0506 0.0328 0.0225
free energy = -0.688493225571E+02 energy without entropy= -0.680496109176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3788763E+00 (-0.1129668E+00)
number of electron 88.0000027 magnetization
augmentation part 1.8801467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1163
0.4311 0.1060 0.1060 0.0716 0.0452 0.0227 0.0315
free energy = -0.684704462085E+02 energy without entropy= -0.674467719322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5174429E-01 (-0.4926252E-01)
number of electron 88.0000034 magnetization
augmentation part 1.9204911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1172
0.4213 0.1797 0.0975 0.0975 0.0459 0.0459 0.0276 0.0224
free energy = -0.685221904966E+02 energy without entropy= -0.675542393860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3104340E-02 (-0.2882146E-01)
number of electron 88.0000027 magnetization
augmentation part 1.9199517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1183
0.3401 0.3401 0.0959 0.0959 0.0635 0.0460 0.0330 0.0227 0.0274
free energy = -0.685190861571E+02 energy without entropy= -0.674588378726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1072079E-01 (-0.1740550E-01)
number of electron 88.0000032 magnetization
augmentation part 2.0461368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1383
0.4631 0.4631 0.1043 0.0950 0.0950 0.0465 0.0396 0.0302 0.0225 0.0240
free energy = -0.685298069481E+02 energy without entropy= -0.675639440868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1671590E-01 (-0.2646657E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8767181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1772
0.6863 0.6863 0.1559 0.0989 0.0989 0.0635 0.0424 0.0424 0.0287 0.0226
0.0237
free energy = -0.685130910446E+02 energy without entropy= -0.675319697571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2007225E-01 (-0.1394180E-01)
number of electron 88.0000030 magnetization
augmentation part 1.8696203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1865
0.7787 0.7787 0.1855 0.0997 0.0997 0.0769 0.0593 0.0420 0.0420 0.0288
0.0226 0.0236
free energy = -0.685331632945E+02 energy without entropy= -0.674600961225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9425456E-02 (-0.1970854E-01)
number of electron 88.0000029 magnetization
augmentation part 1.8915366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2211
1.1886 0.8213 0.2634 0.1329 0.0980 0.0980 0.0671 0.0492 0.0404 0.0404
0.0287 0.0226 0.0237
free energy = -0.685237378381E+02 energy without entropy= -0.675077694147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1558920E-01 (-0.9629783E-02)
number of electron 88.0000030 magnetization
augmentation part 1.7813692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2350
1.5880 0.7161 0.3208 0.1474 0.0984 0.0984 0.0670 0.0587 0.0437 0.0392
0.0368 0.0287 0.0226 0.0236
free energy = -0.685393270383E+02 energy without entropy= -0.674064114532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3542728E-01 (-0.1041771E-01)
number of electron 88.0000029 magnetization
augmentation part 1.8108125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2320
1.6730 0.7007 0.3230 0.1596 0.0995 0.0995 0.0963 0.0739 0.0563 0.0458
0.0387 0.0387 0.0287 0.0226 0.0236
free energy = -0.685038997610E+02 energy without entropy= -0.674222545703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1364924E-01 (-0.4920348E-02)
number of electron 88.0000029 magnetization
augmentation part 1.8227747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2331
1.7407 0.6951 0.2877 0.2877 0.1387 0.0987 0.0987 0.0755 0.0606 0.0508
0.0226 0.0236 0.0287 0.0428 0.0384 0.0384
free energy = -0.685175490015E+02 energy without entropy= -0.674501622586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4239298E-02 (-0.2265037E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8198767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2281
1.7630 0.6667 0.3135 0.3135 0.1467 0.0984 0.0984 0.1104 0.0676 0.0567
0.0226 0.0236 0.0287 0.0478 0.0440 0.0385 0.0385
free energy = -0.685133097036E+02 energy without entropy= -0.674319461313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2446848E-02 (-0.1545048E-02)
number of electron 88.0000029 magnetization
augmentation part 1.8372875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
1.8190 0.6307 0.6307 0.4369 0.2434 0.1378 0.0987 0.0987 0.0700 0.0621
0.0533 0.0226 0.0236 0.0287 0.0462 0.0387 0.0387 0.0410
free energy = -0.685157565512E+02 energy without entropy= -0.674512062589E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1858624E-03 (-0.1146413E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8459047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2569
1.8531 0.7560 0.7560 0.4115 0.2515 0.1381 0.0986 0.0986 0.0925 0.0709
0.0621 0.0226 0.0236 0.0287 0.0520 0.0465 0.0387 0.0387 0.0409
free energy = -0.685155706888E+02 energy without entropy= -0.674619927189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2238231E-02 (-0.9638312E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8660793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.9686 0.8920 0.8920 0.3612 0.3334 0.2235 0.1387 0.0986 0.0986 0.0710
0.0637 0.0226 0.0236 0.0287 0.0562 0.0514 0.0457 0.0388 0.0388 0.0405
free energy = -0.685178089195E+02 energy without entropy= -0.674747293868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 22) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.7183076E-03 (-0.3960082E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8667489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
2.0135 0.9250 0.9250 0.3745 0.3745 0.2392 0.1388 0.0987 0.0987 0.0763
0.0699 0.0628 0.0226 0.0236 0.0287 0.0549 0.0501 0.0461 0.0388 0.0388
0.0404
free energy = -0.685185272271E+02 energy without entropy= -0.674721681063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 23) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8107805E-03 (-0.2461162E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8643083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
2.1147 0.9450 0.9450 0.4001 0.4001 0.2870 0.1835 0.1390 0.0986 0.0986
0.0697 0.0673 0.0594 0.0226 0.0236 0.0287 0.0534 0.0496 0.0458 0.0388
0.0388 0.0405
free energy = -0.685177164466E+02 energy without entropy= -0.674695220721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3292259E-03 (-0.1020830E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8617531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
2.1734 0.9257 0.9257 0.5241 0.3519 0.3519 0.2086 0.1392 0.0986 0.0986
0.0875 0.0709 0.0644 0.0226 0.0236 0.0287 0.0583 0.0529 0.0388 0.0388
0.0405 0.0459 0.0485
free energy = -0.685180456724E+02 energy without entropy= -0.674706864027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 25) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1404566E-03 (-0.9722243E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8633111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2897
2.2857 0.8721 0.8721 0.8303 0.3874 0.3874 0.2279 0.1528 0.1388 0.0986
0.0986 0.0709 0.0696 0.0633 0.0226 0.0236 0.0287 0.0576 0.0527 0.0388
0.0388 0.0405 0.0458 0.0488
free energy = -0.685179052158E+02 energy without entropy= -0.674687413140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2898335E-03 (-0.4868216E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8598184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
2.3011 0.8761 0.8761 0.8495 0.3941 0.3941 0.2311 0.1736 0.1394 0.1244
0.0986 0.0986 0.0694 0.0694 0.0226 0.0236 0.0287 0.0621 0.0574 0.0388
0.0388 0.0405 0.0525 0.0458 0.0485
free energy = -0.685181950493E+02 energy without entropy= -0.674701652068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 27) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2738694E-03 (-0.2095725E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8602084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
2.3759 0.9865 0.9277 0.9277 0.8007 0.3610 0.3610 0.2273 0.1503 0.1383
0.0986 0.0986 0.0699 0.0696 0.0226 0.0236 0.0287 0.0631 0.0388 0.0388
0.0405 0.0575 0.0458 0.0486 0.0537 0.0522
free energy = -0.685184689187E+02 energy without entropy= -0.674707945207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 28) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.2811254E-04 (-0.1392052E-04)
number of electron 88.0000029 magnetization
augmentation part 1.8592364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3054
2.3934 1.0043 0.8952 0.8952 0.8736 0.3586 0.3586 0.2266 0.1510 0.1378
0.0986 0.0986 0.1017 0.0699 0.0699 0.0226 0.0236 0.0287 0.0632 0.0388
0.0388 0.0405 0.0576 0.0458 0.0486 0.0538 0.0520
free energy = -0.685184408062E+02 energy without entropy= -0.674700555681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 29) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3202192E-04 (-0.7112431E-05)
number of electron 88.0000029 magnetization
augmentation part 1.8590423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3200
2.4462 1.0977 1.0977 0.8268 0.8268 0.4489 0.3965 0.3965 0.2287 0.1501
0.1386 0.0986 0.0986 0.0226 0.0236 0.0699 0.0699 0.0287 0.0632 0.0388
0.0388 0.0405 0.0458 0.0578 0.0556 0.0486 0.0527 0.0509
free energy = -0.685184728281E+02 energy without entropy= -0.674696309781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 30) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5375433E-05 (-0.3842614E-05)
number of electron 88.0000029 magnetization
augmentation part 1.8590423 magnetization
free energy = -0.685184782035E+02 energy without entropy= -0.674697692596E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0786 2 -94.8505 3 -62.9051 4 -62.0746 5 -62.6674
6 -61.4320 7 -62.1445 8 -61.6909 9 -62.0718 10 -60.5476
11 -80.0670 12 -80.2076 13 -80.0395 14 -80.1304 15 -43.2217
16 -41.7333 17 -41.4453 18 -41.7830 19 -42.4037 20 -42.0819
21 -41.6541 22 -41.6821 23 -42.2937 24 -41.6729 25 -42.7680
26 -41.9239 27 -42.9845 28 -41.4367 29 -41.4408 30 -41.8549
31 -41.5172 32 -41.6025 33 -41.4912 34 -41.7713 35 -41.9598
36 -43.0808 37 -42.9790 38 -43.3045
E-fermi : -5.7803 XC(G=0): -1.9947 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8119 2.00000
2 -20.8898 2.00000
3 -20.7732 2.00000
4 -20.7096 2.00000
5 -16.3052 2.00000
6 -16.2418 2.00000
7 -15.8819 2.00000
8 -15.0795 2.00000
9 -14.8891 2.00000
10 -14.8245 2.00000
11 -14.5002 2.00000
12 -13.3711 2.00000
13 -12.7177 2.00000
14 -12.3014 2.00000
15 -10.5025 2.00000
16 -9.7594 2.00000
17 -9.0802 2.00000
18 -8.0573 2.00000
19 -8.0572 2.00000
20 -7.9639 2.00000
21 -7.7634 2.00000
22 -7.5037 2.00000
23 -7.1813 2.00000
24 -6.6940 2.00000
25 -6.6655 2.00000
26 -6.5059 2.00000
27 -6.1983 2.01183
28 -6.0672 2.06091
29 -6.0347 2.07028
30 -6.0165 2.07028
31 -5.8914 1.79787
32 -5.8899 1.79028
33 -5.8849 1.76457
34 -5.8645 1.64692
35 -5.8504 1.55471
36 -5.8492 1.54605
37 -5.8367 1.45640
38 -5.8274 1.38665
39 -5.8215 1.34034
40 -5.8150 1.28833
41 -5.8060 1.21549
42 -5.7937 1.11238
43 -5.7863 1.05068
44 -5.7796 0.99346
45 -5.7692 0.90581
46 -5.7608 0.83587
47 -5.7583 0.81494
48 -5.7479 0.72969
49 -5.7388 0.65703
50 -5.7278 0.57194
51 -5.7247 0.54887
52 -5.7224 0.53175
53 -5.7117 0.45523
54 -5.7067 0.42145
55 -5.7026 0.39415
56 -5.7000 0.37735
57 -5.6925 0.33037
58 -5.6816 0.26680
59 -5.6408 0.08188
60 -5.5975 -0.02754
61 -5.4543 -0.04337
62 -5.3496 -0.00943
63 -5.1854 -0.00022
64 -5.0228 -0.00000
65 -4.6753 -0.00000
66 -4.6399 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.001 0.001 0.000
27.891 38.932 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.207
0.001 0.001 8.207 0.001 0.001 15.325 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.328 0.002
0.000 0.000 0.001 0.001 8.207 0.001 0.002 15.325
total augmentation occupancy for first ion, spin component: 1
1.512 0.191 -0.019 -0.020 0.000 0.003 0.006 0.000
0.191 0.025 0.006 -0.001 -0.002 0.001 0.001 -0.000
-0.019 0.006 0.492 -0.035 -0.024 0.030 -0.002 -0.001
-0.020 -0.001 -0.035 0.434 -0.034 -0.002 0.027 -0.002
0.000 -0.002 -0.024 -0.034 0.499 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -97.56311 79.71467 -258.07856 -166.48923 -160.24566 21.22888
Hartree 874.95260 1001.16531 718.88734 -121.02851 -102.76656 10.26372
E(xc) -295.38701 -295.42609 -296.10384 -0.51494 -0.46479 0.29347
Local -1653.51406 -1963.46108 -1330.92752 278.09553 267.83729 -38.40182
n-local -20.02158 -14.60608 -11.22705 0.12673 0.10799 -1.77202
augment 12.10839 10.89951 11.78110 0.36374 1.14154 0.71456
Kinetic 1147.77247 1143.07899 1135.36474 14.07971 -0.26719 5.15083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7460101 -32.7284637 -24.3974874 4.6330284 5.3426155 -2.5223769
in kB -8.3332674 -10.5932934 -7.8967881 1.4995825 1.7292561 -0.8164233
external PRESSURE = -8.9411163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.260E+01 -.650E+00 0.172E+02 -.267E+01 0.510E+00 -.174E+02 0.938E-01 0.199E+00 0.377E+00 0.949E-02 -.418E-02 -.241E-02
0.111E+02 -.530E+02 0.456E+02 -.115E+02 0.505E+02 -.443E+02 0.627E+00 0.976E+00 0.247E+00 -.156E-02 0.418E-01 -.261E-01
-.252E+01 0.198E+02 0.603E+01 0.263E+01 -.216E+02 -.590E+01 -.168E+00 0.227E+01 -.150E+00 0.354E-02 0.192E-02 -.128E-02
0.208E+02 -.161E+02 0.592E+01 -.309E+02 0.294E+02 -.109E+02 0.101E+02 -.134E+02 0.502E+01 0.157E-02 0.287E-02 -.529E-02
-.991E+01 -.237E+02 -.597E+01 0.114E+02 0.279E+02 0.743E+01 -.236E+01 -.757E+01 -.260E+01 0.168E-01 -.761E-02 0.560E-02
0.378E+02 -.488E+02 0.433E+02 -.369E+02 0.628E+02 -.464E+02 0.113E+01 -.167E+02 0.631E+01 0.125E-01 0.218E-02 0.338E-02
0.145E+02 -.111E+02 0.147E+02 -.294E+02 0.150E+02 -.206E+02 0.159E+02 -.393E+01 0.611E+01 -.118E-01 -.899E-03 -.718E-03
0.711E+01 0.222E+02 0.236E+02 -.535E+01 -.192E+02 -.332E+02 -.195E+01 -.241E+01 0.128E+02 0.161E-02 -.294E-01 -.310E-02
-.170E+02 0.221E+01 -.601E+01 0.320E+02 -.312E+01 -.233E+01 -.154E+02 0.961E+00 0.855E+01 -.176E-01 0.282E-02 0.115E-01
0.137E+02 0.357E+02 -.352E+02 -.138E+02 -.414E+02 0.400E+02 0.244E+00 0.718E+01 -.613E+01 -.212E-02 -.144E-01 0.198E-01
-.617E+02 -.207E+02 0.536E+02 0.800E+02 0.131E+02 -.703E+02 -.220E+02 0.843E+01 0.204E+02 -.124E-01 0.342E-01 -.115E-01
-.828E+01 0.695E+02 -.399E+02 0.859E+01 -.706E+02 0.403E+02 -.155E+00 0.183E+01 -.913E+00 -.248E-01 0.245E-02 0.116E-01
-.463E+00 -.292E+01 -.465E+01 -.296E+01 0.437E+01 0.648E+01 0.486E+01 -.195E+01 -.241E+01 0.575E-02 0.361E-03 -.347E-02
-.368E+02 -.123E+01 -.734E+02 0.416E+02 -.294E+00 0.793E+02 -.744E+01 0.257E+01 -.913E+01 0.184E-01 0.115E-01 0.223E-02
0.328E+02 -.166E+01 -.206E+02 -.367E+02 0.190E+01 0.228E+02 0.431E+01 -.299E+00 -.240E+01 0.214E-01 -.120E-02 -.112E-01
-.300E+01 -.853E+00 -.378E+01 0.299E+01 0.838E+00 0.376E+01 0.113E-01 0.131E-01 0.168E-01 -.967E-03 0.568E-04 -.179E-03
0.116E+01 0.108E+01 -.110E+01 -.121E+01 -.111E+01 0.110E+01 0.891E-02 0.180E-01 0.233E-01 0.446E-02 0.173E-03 0.311E-03
-.498E+01 0.639E+00 -.469E+01 0.360E+01 0.156E+00 0.399E+01 -.238E+00 0.172E+00 -.144E+00 0.603E-02 0.230E-02 0.282E-02
0.173E+02 -.860E+01 -.282E+01 -.166E+02 0.819E+01 0.271E+01 0.237E+01 -.122E+01 -.648E+00 0.404E-02 -.831E-02 -.261E-02
0.378E+02 -.245E+02 -.403E+02 -.370E+02 0.240E+02 0.399E+02 0.263E+01 -.978E+00 -.267E+01 -.437E-02 0.691E-02 0.154E-03
-.222E+01 -.535E+01 -.252E+01 0.223E+01 0.532E+01 0.252E+01 -.102E-01 0.109E-01 -.422E-02 -.973E-03 0.258E-03 0.182E-03
0.887E+01 0.242E+02 -.160E+02 -.846E+01 -.228E+02 0.152E+02 0.512E+00 0.153E+01 -.124E+01 -.238E-03 -.718E-02 0.341E-02
-.140E+02 -.872E+00 0.522E+01 0.134E+02 0.105E+01 -.503E+01 -.245E+01 0.880E+00 0.564E+00 -.767E-03 -.116E-01 -.161E-02
0.486E+01 0.770E+01 -.237E+01 -.478E+01 -.761E+01 0.240E+01 -.363E-01 -.244E-01 -.163E-01 0.218E-02 0.110E-02 0.880E-04
-.306E+02 0.121E+02 -.152E+02 0.333E+02 -.130E+02 0.164E+02 -.370E+01 0.163E+01 -.197E+01 -.255E-02 -.456E-03 0.159E-03
0.208E+02 0.365E+02 0.105E+02 -.213E+02 -.391E+02 -.104E+02 0.104E+01 0.421E+01 0.372E-01 0.155E-02 0.268E-02 0.895E-04
-.138E+01 0.282E+00 0.833E+01 -.195E+00 0.276E+00 -.791E+01 0.745E+00 -.892E-01 0.155E+00 -.165E-02 -.280E-03 -.619E-03
0.267E+00 -.407E+01 0.497E+01 -.240E+00 0.354E+01 -.455E+01 0.130E-01 -.741E-01 0.590E-01 -.442E-02 -.473E-03 -.385E-03
0.889E+00 0.486E+00 0.156E+01 -.899E+00 -.473E+00 -.156E+01 -.105E-02 0.257E-02 0.117E-01 -.151E-02 0.167E-03 -.162E-03
0.355E+00 -.812E+01 -.322E+01 0.815E+00 0.707E+01 0.372E+01 0.208E+00 -.194E+00 0.292E-01 0.354E-02 0.828E-02 0.349E-02
0.458E+01 0.634E+00 0.104E+01 -.458E+01 -.640E+00 -.982E+00 0.155E-01 -.601E-02 -.567E-02 -.360E-04 -.606E-03 0.362E-03
-.131E+01 -.154E+01 0.629E+01 0.152E+01 0.123E+01 -.598E+01 0.284E-01 -.260E-01 0.199E-01 0.374E-02 0.268E-02 0.175E-02
-.131E+01 -.142E+01 0.372E+01 0.131E+01 0.142E+01 -.369E+01 -.123E-01 0.188E-01 0.190E-01 0.406E-02 0.144E-02 -.288E-02
0.702E+01 -.391E+01 -.382E+01 -.691E+01 0.388E+01 0.374E+01 -.129E-01 -.963E-02 -.127E-01 0.212E-02 -.151E-02 -.174E-02
-.392E+01 -.436E+01 0.688E+01 0.379E+01 0.460E+01 -.699E+01 -.359E-01 0.323E-01 -.907E-01 0.123E-02 0.860E-03 -.177E-03
-.876E+01 0.358E+00 -.886E+01 0.110E+02 -.186E+01 0.112E+02 -.228E+01 0.152E+01 -.266E+01 -.296E-02 0.129E-02 -.128E-03
-.477E+00 -.863E+01 0.151E+02 -.124E+01 0.996E+01 -.175E+02 0.125E+01 -.137E+01 0.254E+01 -.261E-02 0.526E-03 -.348E-03
-.206E+02 0.303E+02 -.116E+02 0.235E+02 -.342E+02 0.131E+02 -.297E+01 0.397E+01 -.154E+01 -.269E-02 0.551E-02 -.257E-02
-----------------------------------------------------------------------------------------------
0.151E+02 0.118E+02 -.286E+02 -.355E-14 -.142E-13 -.711E-14 -.152E+02 -.119E+02 0.286E+02 0.281E-01 0.461E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028835 0.054616 0.124535
20.93491 3.39137 6.94759 0.270381 -1.447887 1.544648
8.30178 2.00531 10.58625 -0.051117 0.492706 -0.015463
21.92304 7.86951 1.21963 0.083795 -0.092169 0.025065
1.50117 13.92694 6.95892 -0.821979 -3.329999 -1.129894
4.73484 12.04819 12.58714 2.014704 -2.717053 3.239602
14.84762 11.91810 9.15785 0.963061 -0.118853 0.232231
1.05088 11.78473 6.08730 -0.197539 0.564514 3.201165
11.70904 4.88236 3.07393 -0.380737 0.051538 0.218942
20.95409 1.91853 8.14736 0.102529 1.556939 -1.326869
15.37098 5.35337 13.26604 -3.755975 0.907695 3.663367
14.84844 3.11569 -0.03585 0.124182 0.735253 -0.532033
9.25522 8.17761 12.31968 1.447809 -0.499976 -0.576948
6.01069 11.45717 14.26264 -2.608600 1.062389 -3.295288
10.69716 4.95376 3.63944 0.393207 -0.058838 -0.243527
9.89170 13.80661 1.04243 -0.007067 -0.002802 -0.003820
6.03528 3.78581 2.17627 -0.034502 -0.007146 0.025875
2.19343 3.84572 10.02662 -1.610273 0.968303 -0.837749
7.67436 4.49782 10.81063 3.054808 -1.642706 -0.766186
14.55554 5.68285 14.06685 3.431734 -1.469877 -3.116269
16.70284 9.47450 14.67378 -0.006862 -0.021873 -0.008400
0.68657 10.68762 7.04107 0.920956 2.935237 -2.036088
8.54386 4.07982 10.59246 -3.034589 1.049210 0.748299
5.23615 7.66523 13.56389 0.041906 0.064568 0.010423
15.84489 11.49263 9.67897 -0.977425 0.709046 -0.721655
4.42273 10.87748 12.54777 0.473284 1.626257 0.114812
11.45314 7.37131 11.80622 -0.831245 0.468146 0.568792
15.15763 14.41630 7.27468 0.035728 -0.604571 0.475998
17.89780 8.94970 6.57207 -0.013235 0.015170 0.015979
0.56356 4.77196 9.18227 1.381846 -1.240943 0.530096
0.54105 9.68691 12.03391 0.018599 -0.012974 0.051828
7.07506 13.56020 9.02677 0.233667 -0.332593 0.335371
2.29820 2.02356 3.79354 -0.002193 0.016355 0.041348
2.31522 12.63385 0.43856 0.103719 -0.048065 -0.095056
8.17539 11.09556 10.62669 -0.166356 0.267926 -0.207287
13.11738 6.85049 12.59492 -0.075851 0.015230 -0.353363
12.62731 7.17627 12.01658 -0.463486 -0.039209 0.178933
0.57879 6.99287 1.56151 -0.085720 0.126436 -0.081413
-----------------------------------------------------------------------------------
total drift: -0.001212 0.009125 -0.000535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -68.5184782035 eV
energy without entropy= -67.4697692596 energy(sigma->0) = -68.16890856
d Force = 0.1398494E+01[ 0.142E+01, 0.138E+01] d Energy = 0.1398882E+01-0.389E-03
d Force =-0.1822986E+02[-0.188E+02,-0.176E+02] d Ewald =-0.1821804E+02-0.118E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.882E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.0331
eigenvalue spectrum of G is 4.4307 0.4518 0.0059 0.1386 0.1386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3774184E+00 (-0.4263530E+01)
number of electron 87.9999982 magnetization
augmentation part 1.9861433 magnetization
free energy = -0.688958912545E+02 energy without entropy= -0.679057498452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2423060E+02 (-0.6585167E+01)
number of electron 87.9999989 magnetization
augmentation part 1.2315807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1187
0.1187
free energy = -0.931264866238E+02 energy without entropy= -0.927393254916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1884680E+02 (-0.1660700E+01)
number of electron 87.9999985 magnetization
augmentation part 1.7413631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0968
0.0983 0.0954
free energy = -0.742796911889E+02 energy without entropy= -0.740937504882E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4490972E+01 (-0.9467417E+00)
number of electron 87.9999962 magnetization
augmentation part 1.6527883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0892
0.1128 0.1128 0.0418
free energy = -0.697887190976E+02 energy without entropy= -0.692756410680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.6361753E+00 (-0.2255284E+00)
number of electron 87.9999982 magnetization
augmentation part 2.2239334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0963
0.1420 0.1420 0.0648 0.0363
free energy = -0.691525437711E+02 energy without entropy= -0.686041520870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2427290E+00 (-0.4446750E+00)
number of electron 87.9999960 magnetization
augmentation part 0.9140367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1079
0.1909 0.1909 0.0853 0.0483 0.0240
free energy = -0.693952727870E+02 energy without entropy= -0.686135943511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7952066E-01 (-0.3024407E+00)
number of electron 87.9999981 magnetization
augmentation part 1.9684209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1125
0.2891 0.1314 0.1314 0.0490 0.0490 0.0249
free energy = -0.693157521283E+02 energy without entropy= -0.685232340911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.4838172E+00 (-0.7701612E-01)
number of electron 87.9999973 magnetization
augmentation part 1.9735644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1116
0.2532 0.1697 0.1697 0.0671 0.0484 0.0484 0.0246
free energy = -0.688319349585E+02 energy without entropy= -0.679685951742E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1304740E-01 (-0.4127306E-01)
number of electron 87.9999975 magnetization
augmentation part 1.8762406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1117
0.2435 0.2435 0.1551 0.0760 0.0545 0.0545 0.0247 0.0421
free energy = -0.688188875595E+02 energy without entropy= -0.678153702451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2869238E-01 (-0.5516755E-01)
number of electron 87.9999978 magnetization
augmentation part 1.9895785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1309
0.3429 0.3429 0.1280 0.1280 0.0790 0.0481 0.0481 0.0246 0.0367
free energy = -0.687901951773E+02 energy without entropy= -0.679299610800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5098767E-01 (-0.5318225E-01)
number of electron 87.9999978 magnetization
augmentation part 1.7465296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1574
0.5036 0.5036 0.1473 0.1473 0.0654 0.0654 0.0440 0.0440 0.0247 0.0280
free energy = -0.688411828515E+02 energy without entropy= -0.679634080651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3431110E-01 (-0.5848551E-01)
number of electron 87.9999976 magnetization
augmentation part 1.7953329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1604
0.5637 0.5637 0.1528 0.1528 0.0733 0.0733 0.0458 0.0458 0.0406 0.0247
0.0286
free energy = -0.688068717471E+02 energy without entropy= -0.676831259356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3352252E-01 (-0.3549822E-01)
number of electron 87.9999973 magnetization
augmentation part 1.7371186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1770
0.6513 0.6513 0.1761 0.1608 0.1608 0.0680 0.0680 0.0466 0.0466 0.0427
0.0247 0.0276
free energy = -0.687733492232E+02 energy without entropy= -0.677063685642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2337700E-01 (-0.2744673E-01)
number of electron 87.9999986 magnetization
augmentation part 1.7568808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1795
0.7010 0.7010 0.2582 0.1552 0.1552 0.0694 0.0694 0.0460 0.0460 0.0463
0.0247 0.0280 0.0324
free energy = -0.687967262254E+02 energy without entropy= -0.677038536680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4821328E-01 (-0.2119626E-01)
number of electron 87.9999974 magnetization
augmentation part 1.8074387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1830
0.7444 0.7444 0.2799 0.1582 0.1582 0.1175 0.0696 0.0696 0.0461 0.0461
0.0421 0.0247 0.0277 0.0331
free energy = -0.687485129426E+02 energy without entropy= -0.676773590432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2340550E-01 (-0.1151470E-01)
number of electron 87.9999981 magnetization
augmentation part 1.7897309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2013
0.7982 0.7982 0.3896 0.3093 0.1562 0.1562 0.0704 0.0704 0.0530 0.0462
0.0462 0.0419 0.0247 0.0278 0.0310
free energy = -0.687719184379E+02 energy without entropy= -0.677144557678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1723461E-02 (-0.8477815E-02)
number of electron 87.9999976 magnetization
augmentation part 1.8891694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2032
0.7853 0.7853 0.5611 0.3298 0.1552 0.1552 0.0726 0.0726 0.0682 0.0460
0.0460 0.0498 0.0410 0.0247 0.0277 0.0312
free energy = -0.687701949772E+02 energy without entropy= -0.677033717644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1135466E-03 (-0.1164390E-01)
number of electron 87.9999980 magnetization
augmentation part 1.7887427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
1.2562 0.6835 0.6835 0.3582 0.1584 0.1584 0.1518 0.0699 0.0699 0.0557
0.0461 0.0461 0.0426 0.0247 0.0376 0.0278 0.0311
free energy = -0.687703085238E+02 energy without entropy= -0.677184227919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4451096E-02 (-0.6331346E-02)
number of electron 87.9999978 magnetization
augmentation part 1.8715345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.4441 0.6867 0.6867 0.3556 0.1681 0.1597 0.1597 0.0715 0.0690 0.0690
0.0534 0.0461 0.0461 0.0423 0.0247 0.0278 0.0363 0.0311
free energy = -0.687747596195E+02 energy without entropy= -0.677297161588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.9562808E-02 (-0.2650062E-02)
number of electron 87.9999979 magnetization
augmentation part 1.8846839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2445
1.5839 0.7020 0.7020 0.3350 0.3350 0.1595 0.1595 0.1631 0.0699 0.0699
0.0601 0.0461 0.0461 0.0510 0.0424 0.0247 0.0278 0.0365 0.0311
free energy = -0.687651968114E+02 energy without entropy= -0.677395984443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5790550E-02 (-0.2395988E-02)
number of electron 87.9999980 magnetization
augmentation part 1.8926523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.6292 0.7365 0.7365 0.4076 0.4076 0.1601 0.1601 0.1681 0.0693 0.0693
0.0695 0.0565 0.0461 0.0461 0.0504 0.0247 0.0423 0.0278 0.0365 0.0311
free energy = -0.687709873613E+02 energy without entropy= -0.677508512075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1940322E-02 (-0.1727448E-02)
number of electron 87.9999980 magnetization
augmentation part 1.8852282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2572
1.7788 0.7740 0.7740 0.4282 0.4282 0.1879 0.1599 0.1599 0.1421 0.0690
0.0690 0.0704 0.0562 0.0461 0.0461 0.0501 0.0247 0.0424 0.0278 0.0365
0.0311
free energy = -0.687690470392E+02 energy without entropy= -0.677405086676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1778347E-02 (-0.1118440E-02)
number of electron 87.9999980 magnetization
augmentation part 1.8575757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.8787 0.8110 0.8110 0.4766 0.4766 0.2839 0.1598 0.1598 0.1610 0.0811
0.0697 0.0697 0.0597 0.0247 0.0461 0.0461 0.0530 0.0489 0.0423 0.0278
0.0311 0.0365
free energy = -0.687708253862E+02 energy without entropy= -0.677360329898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1117928E-02 (-0.7718775E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8733730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
2.1093 0.8356 0.8356 0.5409 0.5409 0.3442 0.1603 0.1603 0.1622 0.1398
0.0724 0.0693 0.0693 0.0584 0.0461 0.0461 0.0247 0.0529 0.0489 0.0424
0.0278 0.0311 0.0365
free energy = -0.687697074587E+02 energy without entropy= -0.677383428305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 25) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1075619E-02 (-0.4938467E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8717417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
2.2110 0.8351 0.8351 0.5790 0.5790 0.3764 0.1604 0.1604 0.1634 0.1634
0.0747 0.0694 0.0694 0.0639 0.0247 0.0568 0.0461 0.0461 0.0278 0.0311
0.0365 0.0424 0.0517 0.0483
free energy = -0.687707830782E+02 energy without entropy= -0.677426742607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 26) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7401291E-03 (-0.3998058E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8706838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2857
2.2825 0.8095 0.8095 0.7286 0.4633 0.4633 0.2612 0.1599 0.1599 0.1742
0.1446 0.0749 0.0694 0.0694 0.0247 0.0606 0.0278 0.0461 0.0461 0.0311
0.0365 0.0424 0.0554 0.0521 0.0486
free energy = -0.687700429491E+02 energy without entropy= -0.677359240325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 27) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3883952E-03 (-0.1098604E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8725861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
2.3630 1.0156 0.8040 0.8040 0.4915 0.4915 0.3212 0.1600 0.1600 0.1720
0.1505 0.0758 0.0695 0.0695 0.0247 0.0646 0.0278 0.0461 0.0461 0.0311
0.0365 0.0424 0.0585 0.0544 0.0484 0.0517
free energy = -0.687704313443E+02 energy without entropy= -0.677358891103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1672760E-03 (-0.6805419E-04)
number of electron 87.9999979 magnetization
augmentation part 1.8766946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3032
2.3976 1.0661 0.8046 0.8046 0.5292 0.5292 0.3749 0.2967 0.1600 0.1600
0.1668 0.1512 0.0748 0.0694 0.0694 0.0247 0.0278 0.0311 0.0461 0.0461
0.0635 0.0365 0.0424 0.0583 0.0485 0.0540 0.0517
free energy = -0.687702640682E+02 energy without entropy= -0.677353226949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 29) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1782991E-03 (-0.3655791E-04)
number of electron 87.9999979 magnetization
augmentation part 1.8783594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
2.4167 1.0502 0.8015 0.8015 0.5397 0.4920 0.4920 0.3088 0.1600 0.1600
0.1672 0.1512 0.0746 0.0695 0.0695 0.0247 0.0278 0.0461 0.0461 0.0311
0.0365 0.0424 0.0630 0.0603 0.0568 0.0485 0.0515 0.0535
free energy = -0.687704423673E+02 energy without entropy= -0.677369736042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 30) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1357893E-04 (-0.2986743E-04)
number of electron 87.9999979 magnetization
augmentation part 1.8781467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.4493 1.0842 1.0842 0.7752 0.7752 0.5155 0.5155 0.4465 0.3037 0.1600
0.1600 0.1685 0.1509 0.0750 0.0694 0.0694 0.0247 0.0278 0.0639 0.0311
0.0461 0.0461 0.0365 0.0424 0.0584 0.0485 0.0545 0.0517 0.0530
free energy = -0.687704287884E+02 energy without entropy= -0.677378479970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 31) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4834887E-04 (-0.5030856E-05)
number of electron 87.9999979 magnetization
augmentation part 1.8763298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
2.4700 1.1586 1.1586 0.7777 0.7777 0.5161 0.5161 0.4504 0.3026 0.1600
0.1600 0.1686 0.1508 0.0694 0.0694 0.0754 0.0737 0.0247 0.0278 0.0311
0.0461 0.0461 0.0365 0.0424 0.0638 0.0585 0.0485 0.0545 0.0517 0.0528
free energy = -0.687704771372E+02 energy without entropy= -0.677359605658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 32) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.5306719E-05 (-0.1912465E-05)
number of electron 87.9999979 magnetization
augmentation part 1.8763298 magnetization
free energy = -0.687704718305E+02 energy without entropy= -0.677359010153E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0834 2 -94.7962 3 -62.9135 4 -62.0913 5 -62.7315
6 -61.5528 7 -62.1435 8 -61.7179 9 -62.0693 10 -60.4980
11 -79.9604 12 -80.2181 13 -80.0379 14 -80.1006 15 -43.2795
16 -41.7416 17 -41.4511 18 -41.7641 19 -42.4481 20 -42.5736
21 -41.6628 22 -41.7117 23 -42.3558 24 -41.6844 25 -42.8005
26 -41.8875 27 -42.9902 28 -41.4455 29 -41.4456 30 -41.8506
31 -41.5203 32 -41.6040 33 -41.4963 34 -41.7691 35 -41.9636
36 -43.0878 37 -42.9861 38 -43.2500
E-fermi : -5.7845 XC(G=0): -1.9889 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2488 2.00000
2 -20.8137 2.00000
3 -20.7822 2.00000
4 -20.7091 2.00000
5 -16.2831 2.00000
6 -16.2708 2.00000
7 -15.9069 2.00000
8 -15.1361 2.00000
9 -14.9506 2.00000
10 -14.8320 2.00000
11 -14.5227 2.00000
12 -13.4967 2.00000
13 -12.7224 2.00000
14 -12.3171 2.00000
15 -10.7098 2.00000
16 -9.6916 2.00000
17 -9.3016 2.00000
18 -8.0624 2.00000
19 -8.0597 2.00000
20 -7.9691 2.00000
21 -7.7868 2.00000
22 -7.4379 2.00000
23 -7.1555 2.00000
24 -6.6828 2.00000
25 -6.6254 2.00000
26 -6.5054 2.00000
27 -6.1896 2.01472
28 -6.0473 2.06875
29 -6.0343 2.07074
30 -6.0230 2.07058
31 -5.8969 1.80413
32 -5.8942 1.79119
33 -5.8902 1.77049
34 -5.8688 1.64779
35 -5.8602 1.59260
36 -5.8537 1.54844
37 -5.8407 1.45547
38 -5.8293 1.36897
39 -5.8249 1.33386
40 -5.8199 1.29404
41 -5.8132 1.23968
42 -5.7977 1.11110
43 -5.7912 1.05669
44 -5.7840 0.99553
45 -5.7722 0.89617
46 -5.7664 0.84714
47 -5.7583 0.78050
48 -5.7497 0.71046
49 -5.7408 0.63972
50 -5.7317 0.57010
51 -5.7275 0.53833
52 -5.7269 0.53408
53 -5.7164 0.45921
54 -5.7113 0.42400
55 -5.7072 0.39652
56 -5.7041 0.37638
57 -5.6969 0.33173
58 -5.6860 0.26802
59 -5.6448 0.08140
60 -5.6053 -0.02136
61 -5.4601 -0.04412
62 -5.4077 -0.02284
63 -5.1886 -0.00021
64 -5.0166 -0.00000
65 -4.7297 -0.00000
66 -4.6639 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.892 0.000 0.000 0.000 0.001 0.001 0.000
27.892 38.933 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.207 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.209 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.207
0.001 0.001 8.207 0.001 0.001 15.326 0.002 0.001
0.001 0.001 0.001 8.209 0.001 0.002 15.329 0.002
0.000 0.000 0.001 0.001 8.207 0.001 0.002 15.325
total augmentation occupancy for first ion, spin component: 1
1.512 0.191 -0.019 -0.020 0.000 0.003 0.006 0.000
0.191 0.025 0.005 -0.000 -0.002 0.001 0.001 -0.000
-0.019 0.005 0.491 -0.034 -0.024 0.030 -0.002 -0.001
-0.020 -0.000 -0.034 0.432 -0.033 -0.002 0.027 -0.002
0.000 -0.002 -0.024 -0.033 0.499 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.006 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -97.37880 83.61182 -258.34867 -169.77044 -161.83087 16.56566
Hartree 873.57360 1004.35064 718.11216 -121.80803 -103.82058 12.21167
E(xc) -295.85475 -295.89394 -296.58839 -0.51743 -0.46057 0.26118
Local -1651.57240 -1971.24424 -1329.05212 281.15784 270.85437 -37.27103
n-local -21.14206 -15.28530 -12.04564 0.30232 -0.08215 -1.19536
augment 12.20893 11.00249 11.88561 0.36102 1.10474 0.67885
Kinetic 1150.36205 1145.24070 1137.44047 14.20461 -0.17755 5.34357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.8971327 -32.3115202 -22.6902887 3.9298864 5.5873761 -3.4054437
in kB -7.7348372 -10.4583404 -7.3442154 1.2719949 1.8084782 -1.1022474
external PRESSURE = -8.5124643 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.263E+01 -.684E+00 0.171E+02 -.270E+01 0.536E+00 -.174E+02 0.950E-01 0.202E+00 0.372E+00 0.867E-02 0.162E-02 0.762E-02
0.112E+02 -.546E+02 0.469E+02 -.115E+02 0.518E+02 -.453E+02 0.629E+00 0.153E+01 -.144E+00 -.706E-02 -.817E-03 0.770E-04
-.259E+01 0.204E+02 0.605E+01 0.272E+01 -.221E+02 -.593E+01 -.204E+00 0.212E+01 -.145E+00 0.110E-01 0.355E-02 0.157E-02
0.206E+02 -.158E+02 0.586E+01 -.306E+02 0.290E+02 -.108E+02 0.101E+02 -.134E+02 0.502E+01 -.147E-01 -.523E-02 0.249E-02
-.972E+01 -.225E+02 -.531E+01 0.112E+02 0.265E+02 0.667E+01 -.230E+01 -.719E+01 -.240E+01 -.270E-02 0.149E-01 0.524E-02
0.353E+02 -.466E+02 0.396E+02 -.343E+02 0.609E+02 -.426E+02 0.667E+00 -.170E+02 0.586E+01 -.184E-01 0.997E-02 -.352E-01
0.145E+02 -.112E+02 0.148E+02 -.295E+02 0.151E+02 -.208E+02 0.159E+02 -.394E+01 0.619E+01 -.146E-02 -.543E-03 0.540E-02
0.679E+01 0.205E+02 0.233E+02 -.489E+01 -.172E+02 -.332E+02 -.212E+01 -.289E+01 0.130E+02 -.742E-02 -.323E-02 0.278E-02
-.172E+02 0.227E+01 -.589E+01 0.324E+02 -.318E+01 -.249E+01 -.155E+02 0.962E+00 0.856E+01 0.225E-01 -.661E-02 -.161E-01
0.139E+02 0.372E+02 -.364E+02 -.140E+02 -.427E+02 0.410E+02 0.278E+00 0.681E+01 -.582E+01 -.781E-02 0.464E-02 0.140E-02
-.665E+02 -.193E+02 0.579E+02 0.891E+02 0.102E+02 -.789E+02 -.251E+02 0.958E+01 0.234E+02 -.261E-01 -.685E-01 0.602E-01
-.887E+01 0.706E+02 -.398E+02 0.914E+01 -.717E+02 0.402E+02 -.161E+00 0.187E+01 -.930E+00 0.115E-01 0.160E-01 -.177E-01
-.398E+00 -.295E+01 -.442E+01 -.300E+01 0.438E+01 0.625E+01 0.478E+01 -.191E+01 -.239E+01 0.290E-01 -.966E-02 -.581E-02
-.334E+02 -.236E+01 -.693E+02 0.377E+02 0.106E+01 0.744E+02 -.653E+01 0.221E+01 -.794E+01 0.159E-01 -.661E-02 -.956E-02
0.330E+02 -.167E+01 -.207E+02 -.371E+02 0.192E+01 0.230E+02 0.439E+01 -.304E+00 -.244E+01 -.182E-02 -.175E-03 0.146E-02
-.303E+01 -.888E+00 -.377E+01 0.300E+01 0.870E+00 0.375E+01 0.113E-01 0.133E-01 0.169E-01 0.564E-02 0.162E-02 -.221E-03
0.118E+01 0.109E+01 -.109E+01 -.122E+01 -.112E+01 0.109E+01 0.890E-02 0.180E-01 0.235E-01 0.527E-03 -.147E-03 0.253E-03
-.489E+01 0.585E+00 -.467E+01 0.355E+01 0.192E+00 0.399E+01 -.229E+00 0.166E+00 -.139E+00 -.205E-02 -.399E-03 -.437E-03
0.182E+02 -.935E+01 -.304E+01 -.183E+02 0.931E+01 0.312E+01 0.272E+01 -.141E+01 -.738E+00 0.288E-02 0.772E-02 0.180E-02
0.444E+02 -.272E+02 -.468E+02 -.460E+02 0.277E+02 0.488E+02 0.385E+01 -.147E+01 -.387E+01 0.138E-01 -.200E-01 -.714E-02
-.227E+01 -.537E+01 -.250E+01 0.227E+01 0.534E+01 0.250E+01 -.992E-02 0.113E-01 -.422E-02 -.240E-02 -.256E-02 -.584E-03
0.904E+01 0.246E+02 -.166E+02 -.868E+01 -.233E+02 0.159E+02 0.546E+00 0.163E+01 -.134E+01 -.294E-02 -.493E-02 0.388E-02
-.147E+02 -.395E+00 0.538E+01 0.149E+02 0.236E+00 -.540E+01 -.280E+01 0.107E+01 0.651E+00 0.443E-02 0.101E-01 0.180E-02
0.490E+01 0.767E+01 -.233E+01 -.483E+01 -.757E+01 0.236E+01 -.363E-01 -.231E-01 -.163E-01 0.377E-02 -.312E-02 -.251E-02
-.306E+02 0.122E+02 -.154E+02 0.334E+02 -.132E+02 0.167E+02 -.372E+01 0.165E+01 -.201E+01 0.618E-02 -.324E-02 0.515E-02
0.196E+02 0.361E+02 0.925E+01 -.201E+02 -.386E+02 -.911E+01 0.937E+00 0.418E+01 -.723E-01 -.391E-02 -.203E-02 -.772E-02
-.109E+01 0.178E+00 0.837E+01 -.464E+00 0.371E+00 -.797E+01 0.780E+00 -.961E-01 0.160E+00 -.657E-02 0.199E-02 0.376E-02
0.262E+00 -.410E+01 0.497E+01 -.237E+00 0.356E+01 -.455E+01 0.132E-01 -.745E-01 0.592E-01 0.136E-03 0.274E-02 -.119E-02
0.883E+00 0.497E+00 0.155E+01 -.895E+00 -.483E+00 -.155E+01 -.657E-03 0.312E-02 0.116E-01 -.947E-03 -.127E-02 -.287E-03
0.252E+00 -.816E+01 -.332E+01 0.885E+00 0.713E+01 0.379E+01 0.197E+00 -.189E+00 0.227E-01 -.199E-02 -.871E-03 -.348E-03
0.458E+01 0.640E+00 0.103E+01 -.457E+01 -.647E+00 -.970E+00 0.158E-01 -.547E-02 -.593E-02 -.259E-02 0.318E-03 -.146E-02
-.132E+01 -.153E+01 0.626E+01 0.153E+01 0.123E+01 -.595E+01 0.275E-01 -.260E-01 0.203E-01 0.107E-02 -.224E-02 -.679E-03
-.129E+01 -.141E+01 0.374E+01 0.130E+01 0.141E+01 -.372E+01 -.118E-01 0.179E-01 0.190E-01 -.223E-02 0.403E-03 0.176E-03
0.698E+01 -.391E+01 -.379E+01 -.685E+01 0.386E+01 0.370E+01 -.104E-01 -.104E-01 -.153E-01 -.410E-02 0.267E-02 0.514E-03
-.386E+01 -.439E+01 0.684E+01 0.373E+01 0.463E+01 -.695E+01 -.372E-01 0.323E-01 -.899E-01 0.452E-02 -.450E-02 -.234E-03
-.860E+01 0.169E+00 -.858E+01 0.108E+02 -.166E+01 0.109E+02 -.227E+01 0.150E+01 -.263E+01 0.370E-02 -.516E-02 0.306E-02
-.547E+00 -.859E+01 0.151E+02 -.114E+01 0.990E+01 -.174E+02 0.122E+01 -.135E+01 0.250E+01 -.280E-04 -.237E-02 0.307E-02
-.205E+02 0.301E+02 -.116E+02 0.232E+02 -.338E+02 0.129E+02 -.291E+01 0.390E+01 -.151E+01 0.290E-03 -.634E-02 0.255E-02
-----------------------------------------------------------------------------------------------
0.167E+02 0.119E+02 -.312E+02 -.746E-13 -.355E-13 -.107E-13 -.168E+02 -.118E+02 0.312E+02 0.284E-01 -.823E-01 0.707E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028745 0.056000 0.122227
20.93732 3.38230 6.95944 0.270215 -1.278636 1.423681
8.30220 2.01397 10.58635 -0.061316 0.421183 -0.016753
21.92095 7.87210 1.21858 0.183180 -0.224546 0.075829
1.50411 13.94885 6.96481 -0.791548 -3.147009 -1.040740
4.70851 12.06199 12.55373 1.667823 -2.694798 2.831969
14.85231 11.91952 9.15313 0.896994 -0.098247 0.208551
1.04520 11.76267 6.09018 -0.225513 0.423219 3.094954
11.70608 4.88265 3.07558 -0.269776 0.043150 0.157655
20.95288 1.92667 8.14281 0.115369 1.387089 -1.188687
15.33187 5.37005 13.30315 -2.546152 0.411027 2.437326
14.84847 3.11363 -0.03481 0.118196 0.758426 -0.539715
9.25260 8.17883 12.31895 1.416492 -0.484952 -0.567384
6.04092 11.44208 14.30139 -2.247476 0.906316 -2.834400
10.69966 4.95343 3.63797 0.278020 -0.050330 -0.180167
9.89152 13.80653 1.04241 -0.008181 -0.002878 -0.004156
6.03514 3.78577 2.17636 -0.034761 -0.006891 0.025989
2.19940 3.84256 10.02979 -1.569954 0.942763 -0.818474
7.70121 4.48278 10.80374 2.616566 -1.443504 -0.654422
14.59489 5.66881 14.02896 2.219320 -0.982519 -1.892587
16.70273 9.47440 14.67377 -0.007736 -0.022368 -0.008528
0.68782 10.69036 7.03261 0.908698 2.902441 -2.017589
8.51637 4.08610 10.59913 -2.590099 0.920155 0.638575
5.23661 7.66672 13.56414 0.045117 0.079640 0.013295
15.84258 11.49360 9.67822 -0.914154 0.691369 -0.699700
4.41851 10.87797 12.54288 0.457597 1.751477 0.065154
11.45825 7.37041 11.80692 -0.782843 0.454119 0.564628
15.15757 14.41603 7.27493 0.037859 -0.606380 0.477514
17.89768 8.94970 6.57213 -0.013733 0.015831 0.016086
0.55510 4.77238 9.17588 1.331893 -1.227275 0.499885
0.54102 9.68690 12.03401 0.018467 -0.012335 0.051830
7.07509 13.56014 9.02712 0.231360 -0.331106 0.334681
2.29802 2.02324 3.79395 -0.001426 0.013648 0.041836
2.31706 12.63310 0.43720 0.120392 -0.053688 -0.107275
8.17504 11.09496 10.62723 -0.168451 0.265605 -0.202952
13.11841 6.85009 12.59437 -0.069455 0.005972 -0.355602
12.62406 7.17621 12.01644 -0.475549 -0.039124 0.179874
0.58064 6.99029 1.56244 -0.184179 0.257157 -0.132409
-----------------------------------------------------------------------------------
total drift: 0.014162 0.000774 -0.001562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -68.7704718305 eV
energy without entropy= -67.7359010153 energy(sigma->0) = -68.42561489
d Force = 0.2344598E+00[ 0.146E+00, 0.322E+00] d Energy = 0.2519936E+00-0.175E-01
d Force =-0.3844564E+01[-0.499E+01,-0.270E+01] d Ewald =-0.3811343E+01-0.332E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.643E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.2802
eigenvalue spectrum of G is 4.1564 1.4753 1.4753 0.4400 0.0052 0.1287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6830497E+01 (-0.9748894E+02)
number of electron 88.0000031 magnetization
augmentation part 1.2673625 magnetization
free energy = -0.619399800639E+02 energy without entropy= -0.609975294568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.9667250E+02 (-0.5798838E+02)
number of electron 87.9999961 magnetization
augmentation part 2.4352847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
0.3339
free energy = -0.158612481641E+03 energy without entropy= -0.158499094054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4494442E+02 (-0.1349807E+02)
number of electron 87.9999957 magnetization
augmentation part 2.4562301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
0.3238 0.2027
free energy = -0.113668061956E+03 energy without entropy= -0.113701015326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1541839E+02 (-0.4717433E+01)
number of electron 87.9999964 magnetization
augmentation part 3.1180412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2319
0.2702 0.2702 0.1553
free energy = -0.982496691360E+02 energy without entropy= -0.980720906126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1262311E+02 (-0.1890253E+01)
number of electron 87.9999975 magnetization
augmentation part 3.0415929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1952
0.2481 0.2481 0.1424 0.1424
free energy = -0.856265624561E+02 energy without entropy= -0.856305008932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4206691E+01 (-0.1361929E+01)
number of electron 87.9999977 magnetization
augmentation part 2.1716547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2111
0.3024 0.3024 0.1883 0.1883 0.0742
free energy = -0.814198710692E+02 energy without entropy= -0.811769982657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5772055E+00 (-0.1618203E+01)
number of electron 87.9999974 magnetization
augmentation part 3.0002684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2206
0.3927 0.3927 0.1956 0.1956 0.0735 0.0735
free energy = -0.808426655826E+02 energy without entropy= -0.806006957583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4405535E+01 (-0.7837452E+00)
number of electron 87.9999928 magnetization
augmentation part 2.2956152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2025
0.4263 0.4263 0.1852 0.1852 0.0761 0.0761 0.0426
free energy = -0.764371305741E+02 energy without entropy= -0.760384593699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1765986E+01 (-0.2076357E+00)
number of electron 87.9999989 magnetization
augmentation part 2.1910896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2039
0.4782 0.4782 0.1774 0.1562 0.1562 0.0975 0.0600 0.0275
free energy = -0.746711441083E+02 energy without entropy= -0.739797339335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1478099E+01 (-0.3036343E+00)
number of electron 87.9999952 magnetization
augmentation part 1.9814537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1952
0.4976 0.4976 0.1893 0.1699 0.1699 0.0912 0.0570 0.0570 0.0270
free energy = -0.731930450777E+02 energy without entropy= -0.725296416498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1592845E+01 (-0.2787622E+00)
number of electron 87.9999982 magnetization
augmentation part 2.1065289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1978
0.5184 0.5184 0.1988 0.1988 0.1832 0.1250 0.0803 0.0803 0.0482 0.0262
free energy = -0.716001998621E+02 energy without entropy= -0.707498402134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2991774E+00 (-0.2579475E+00)
number of electron 87.9999986 magnetization
augmentation part 2.0598467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2154
0.6244 0.6244 0.2160 0.2160 0.1985 0.1985 0.0860 0.0860 0.0541 0.0389
0.0263
free energy = -0.713010224152E+02 energy without entropy= -0.705858489647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1894658E+01 (-0.2872036E+00)
number of electron 87.9999987 magnetization
augmentation part 1.7849334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2151
0.6769 0.6769 0.2239 0.2239 0.1984 0.1984 0.1019 0.1019 0.0605 0.0545
0.0382 0.0262
free energy = -0.694063645485E+02 energy without entropy= -0.689044894106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1473564E+01 (-0.2242503E+00)
number of electron 87.9999994 magnetization
augmentation part 2.2640817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2265
0.7275 0.7275 0.2742 0.2742 0.2014 0.1952 0.1952 0.0842 0.0842 0.0633
0.0516 0.0395 0.0262
free energy = -0.679328001555E+02 energy without entropy= -0.672906515657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4658401E+00 (-0.2556324E+00)
number of electron 87.9999994 magnetization
augmentation part 1.5632617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2342
0.7765 0.7765 0.3622 0.3622 0.2022 0.2022 0.1889 0.0895 0.0895 0.0675
0.0483 0.0483 0.0393 0.0262
free energy = -0.674669600291E+02 energy without entropy= -0.667422835212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7053368E+00 (-0.1114063E+00)
number of electron 88.0000002 magnetization
augmentation part 1.8611150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
0.8259 0.8259 0.3958 0.3958 0.2067 0.2067 0.2152 0.0933 0.0933 0.0816
0.0670 0.0492 0.0492 0.0395 0.0262
free energy = -0.667616232609E+02 energy without entropy= -0.660560330688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1686562E+00 (-0.1398779E+00)
number of electron 88.0000001 magnetization
augmentation part 1.7806894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
0.8176 0.8176 0.3720 0.3720 0.2789 0.2007 0.2007 0.1501 0.0942 0.0942
0.0664 0.0664 0.0262 0.0394 0.0474 0.0474
free energy = -0.665929670462E+02 energy without entropy= -0.656295979436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3246578E+00 (-0.2675230E+00)
number of electron 87.9999985 magnetization
augmentation part 2.1105087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
0.8613 0.8613 0.4003 0.4003 0.2995 0.2023 0.2023 0.1378 0.1378 0.0838
0.0838 0.0667 0.0667 0.0262 0.0476 0.0476 0.0394
free energy = -0.669176248026E+02 energy without entropy= -0.660661411228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3817400E-01 (-0.9329830E-01)
number of electron 87.9999985 magnetization
augmentation part 2.0423761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
0.9184 0.9184 0.4380 0.4380 0.2112 0.2112 0.2021 0.1835 0.1835 0.0844
0.0844 0.0862 0.0637 0.0637 0.0262 0.0477 0.0477 0.0394
free energy = -0.669557988063E+02 energy without entropy= -0.660163720308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1594078E+00 (-0.6809729E-01)
number of electron 87.9999985 magnetization
augmentation part 2.3688425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
0.9903 0.9903 0.5133 0.5133 0.2209 0.2209 0.2141 0.2141 0.1484 0.1484
0.0893 0.0893 0.0262 0.0671 0.0394 0.0475 0.0475 0.0567 0.0567
free energy = -0.667963910091E+02 energy without entropy= -0.659155422884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1673993E+00 (-0.5658399E-01)
number of electron 88.0000002 magnetization
augmentation part 1.7182420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2572
1.0576 1.0576 0.5791 0.5791 0.2801 0.2801 0.2033 0.2033 0.1565 0.1565
0.0881 0.0881 0.0756 0.0262 0.0668 0.0615 0.0394 0.0474 0.0474 0.0492
free energy = -0.666289916682E+02 energy without entropy= -0.656235783390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2527554E-01 (-0.8229601E-01)
number of electron 87.9999986 magnetization
augmentation part 1.9806118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
1.0952 1.0952 0.6062 0.6062 0.3037 0.3037 0.2034 0.2034 0.1838 0.1563
0.1118 0.0864 0.0864 0.0711 0.0711 0.0262 0.0394 0.0534 0.0534 0.0474
0.0474
free energy = -0.666037161249E+02 energy without entropy= -0.656051533049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5320696E-01 (-0.7202726E-01)
number of electron 88.0000006 magnetization
augmentation part 1.8240882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2599
1.1204 1.1204 0.6224 0.6224 0.3208 0.3208 0.2287 0.2052 0.2052 0.1455
0.1455 0.0886 0.0886 0.0895 0.0262 0.0675 0.0616 0.0394 0.0525 0.0525
0.0471 0.0471
free energy = -0.665505091694E+02 energy without entropy= -0.655934224288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1227362E-02 (-0.3042187E-01)
number of electron 88.0000004 magnetization
augmentation part 1.6952059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
1.1458 1.1458 0.6586 0.6586 0.3577 0.3577 0.2360 0.2079 0.2079 0.1801
0.1801 0.0916 0.0873 0.0873 0.0262 0.0693 0.0636 0.0636 0.0394 0.0515
0.0515 0.0473 0.0473
free energy = -0.665517365319E+02 energy without entropy= -0.655141025517E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1119285E-01 (-0.2927510E-01)
number of electron 88.0000007 magnetization
augmentation part 1.8490572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2670
1.1602 1.1602 0.6974 0.6974 0.3976 0.3976 0.2280 0.2280 0.1991 0.1991
0.1910 0.1280 0.0864 0.0864 0.0858 0.0779 0.0262 0.0687 0.0394 0.0564
0.0471 0.0471 0.0519 0.0519
free energy = -0.665405436774E+02 energy without entropy= -0.655867070891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 26) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5843945E-01 (-0.3195890E-01)
number of electron 88.0000012 magnetization
augmentation part 1.5867620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2800
1.1882 1.1882 0.7647 0.7647 0.5010 0.5010 0.2737 0.2737 0.2017 0.2017
0.1660 0.1660 0.1016 0.0882 0.0882 0.0828 0.0262 0.0671 0.0394 0.0610
0.0577 0.0471 0.0471 0.0513 0.0513
free energy = -0.665989831282E+02 energy without entropy= -0.655783388182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 27) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4511423E-01 (-0.1187321E-01)
number of electron 88.0000014 magnetization
augmentation part 1.6260460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
1.2412 1.2412 0.8908 0.8908 0.5791 0.5791 0.2877 0.2877 0.2032 0.2032
0.1620 0.1620 0.1390 0.0875 0.0875 0.0874 0.0822 0.0262 0.0663 0.0663
0.0394 0.0471 0.0471 0.0564 0.0518 0.0518
free energy = -0.665538688940E+02 energy without entropy= -0.655691713784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2528728E-01 (-0.2191421E-01)
number of electron 88.0000007 magnetization
augmentation part 1.6546482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3129
1.3713 1.3713 1.0042 1.0042 0.6576 0.6576 0.2891 0.2891 0.2037 0.2037
0.1888 0.1703 0.1703 0.0876 0.0876 0.0949 0.0852 0.0262 0.0682 0.0634
0.0634 0.0394 0.0471 0.0471 0.0518 0.0518 0.0528
free energy = -0.665285816138E+02 energy without entropy= -0.655621961767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6195825E-01 (-0.4689497E-01)
number of electron 87.9999996 magnetization
augmentation part 1.5272521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
1.4591 1.4591 1.0138 1.0138 0.6461 0.6461 0.2870 0.2870 0.3002 0.2029
0.2029 0.1716 0.1716 0.1408 0.0952 0.0874 0.0874 0.0806 0.0262 0.0656
0.0656 0.0394 0.0471 0.0471 0.0518 0.0518 0.0548 0.0548
free energy = -0.665905398599E+02 energy without entropy= -0.655792552111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1604040E+00 (-0.6094591E-01)
number of electron 88.0000018 magnetization
augmentation part 1.2964170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3085
1.4632 1.4632 1.0170 1.0170 0.6488 0.6488 0.3194 0.2869 0.2869 0.2028
0.2028 0.1727 0.1727 0.1446 0.0953 0.0875 0.0875 0.0814 0.0262 0.0654
0.0654 0.0568 0.0568 0.0519 0.0519 0.0471 0.0471 0.0394 0.0410
free energy = -0.667509438295E+02 energy without entropy= -0.657312366709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1777799E+00 (-0.1243307E-01)
number of electron 88.0000011 magnetization
augmentation part 1.3824871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
1.4768 1.4768 1.0169 1.0169 0.6374 0.6374 0.2863 0.2863 0.2455 0.2455
0.2036 0.2036 0.1661 0.1581 0.1581 0.0979 0.0876 0.0876 0.0854 0.0262
0.0697 0.0654 0.0654 0.0394 0.0471 0.0471 0.0516 0.0516 0.0552 0.0514
free energy = -0.665731639368E+02 energy without entropy= -0.655371608828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3431339E-01 (-0.8615524E-02)
number of electron 88.0000003 magnetization
augmentation part 1.5335355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
1.5115 1.5115 1.0136 1.0136 0.6248 0.6248 0.4606 0.4606 0.2866 0.2866
0.2035 0.2035 0.1687 0.1687 0.1531 0.0961 0.0877 0.0877 0.0866 0.0262
0.0717 0.0660 0.0660 0.0394 0.0471 0.0471 0.0516 0.0516 0.0559 0.0559
0.0487
free energy = -0.665388505455E+02 energy without entropy= -0.655135582000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2038919E-01 (-0.1189132E-01)
number of electron 88.0000001 magnetization
augmentation part 1.6351378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
1.8255 1.2602 1.0156 1.0156 0.6583 0.6583 0.5136 0.5136 0.2860 0.2860
0.2035 0.2035 0.2085 0.1681 0.1681 0.1495 0.0960 0.0876 0.0876 0.0262
0.0831 0.0394 0.0666 0.0649 0.0649 0.0471 0.0471 0.0515 0.0515 0.0556
0.0556 0.0505
free energy = -0.665184613545E+02 energy without entropy= -0.655107714412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1407361E+00 (-0.3063568E-01)
number of electron 88.0000019 magnetization
augmentation part 1.4598341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
1.8361 1.2597 1.0266 1.0266 0.7588 0.7588 0.5648 0.5648 0.3090 0.2847
0.2847 0.2034 0.2034 0.1687 0.1687 0.1505 0.0959 0.0876 0.0876 0.0842
0.0262 0.0674 0.0658 0.0658 0.0394 0.0471 0.0471 0.0580 0.0580 0.0516
0.0516 0.0525 0.0477
free energy = -0.666591974265E+02 energy without entropy= -0.656387867844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1324506E+00 (-0.4258847E-02)
number of electron 88.0000014 magnetization
augmentation part 1.5958399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3153
1.7938 1.2938 1.0273 1.0273 0.7754 0.7754 0.5741 0.5741 0.3160 0.2840
0.2840 0.2034 0.2034 0.1687 0.1687 0.1502 0.0959 0.0876 0.0876 0.0838
0.0262 0.0623 0.0623 0.0394 0.0669 0.0643 0.0643 0.0471 0.0471 0.0514
0.0514 0.0556 0.0556 0.0505
free energy = -0.665267467923E+02 energy without entropy= -0.654972245886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4279769E-01 (-0.7236948E-02)
number of electron 88.0000004 magnetization
augmentation part 1.7359276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.0023 1.1335 0.9789 0.9789 0.9370 0.9370 0.7190 0.7190 0.4337 0.3194
0.2852 0.2852 0.2034 0.2034 0.1688 0.1688 0.1508 0.0961 0.0876 0.0876
0.0863 0.0262 0.0737 0.0394 0.0662 0.0662 0.0640 0.0471 0.0471 0.0515
0.0515 0.0576 0.0543 0.0543 0.0494
free energy = -0.664839490974E+02 energy without entropy= -0.654709452156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4285543E-01 (-0.5861834E-02)
number of electron 87.9999997 magnetization
augmentation part 1.7346581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3420
1.9218 1.2158 0.9861 0.9861 1.0056 1.0056 0.7420 0.7420 0.4013 0.4013
0.3332 0.2845 0.2845 0.2034 0.2034 0.1687 0.1687 0.1504 0.0957 0.0876
0.0876 0.0867 0.0262 0.0737 0.0394 0.0663 0.0663 0.0639 0.0471 0.0471
0.0515 0.0515 0.0571 0.0544 0.0544 0.0494
free energy = -0.665268045297E+02 energy without entropy= -0.654918381743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 38) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.3683726E-02 (-0.2391464E-02)
number of electron 88.0000000 magnetization
augmentation part 1.7592760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3569
2.2210 0.9900 0.9900 1.0919 1.0919 0.8180 0.8180 0.8569 0.5389 0.4595
0.4595 0.2832 0.2832 0.3036 0.2034 0.2034 0.1686 0.1686 0.1505 0.0958
0.0876 0.0876 0.0866 0.0262 0.0738 0.0394 0.0663 0.0663 0.0640 0.0471
0.0471 0.0515 0.0515 0.0572 0.0544 0.0544 0.0494
free energy = -0.665231208039E+02 energy without entropy= -0.654865774906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 39) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8390340E-03 (-0.6484455E-03)
number of electron 88.0000000 magnetization
augmentation part 1.8071701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
2.3278 1.1715 1.1715 0.9934 0.9934 0.9152 0.8374 0.8374 0.5094 0.5094
0.3688 0.3688 0.3365 0.2843 0.2843 0.2034 0.2034 0.1687 0.1687 0.1504
0.0958 0.0876 0.0876 0.0866 0.0262 0.0738 0.0394 0.0663 0.0663 0.0640
0.0471 0.0471 0.0515 0.0515 0.0572 0.0544 0.0544 0.0494
free energy = -0.665239598379E+02 energy without entropy= -0.654944972143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6263445E-02 (-0.1418733E-02)
number of electron 87.9999996 magnetization
augmentation part 1.8344490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3817
2.2535 1.4232 0.9977 0.9977 1.0597 1.0597 0.8557 0.8557 0.6569 0.6569
0.5125 0.2840 0.2840 0.3358 0.3358 0.3156 0.2034 0.2034 0.1686 0.1686
0.1504 0.0958 0.0876 0.0876 0.0866 0.0262 0.0738 0.0394 0.0663 0.0663
0.0640 0.0471 0.0471 0.0515 0.0515 0.0572 0.0544 0.0544 0.0494
free energy = -0.665302232825E+02 energy without entropy= -0.655146239354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 41) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1819580E-03 (-0.1233138E-02)
number of electron 87.9999994 magnetization
augmentation part 1.9318545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
2.2924 1.8698 1.1292 1.1292 0.9929 0.9929 0.8581 0.8581 0.6546 0.6546
0.5722 0.3947 0.2840 0.2840 0.3009 0.3009 0.2993 0.2034 0.2034 0.1686
0.1686 0.1504 0.0958 0.0876 0.0876 0.0866 0.0262 0.0738 0.0394 0.0663
0.0663 0.0640 0.0471 0.0471 0.0515 0.0515 0.0572 0.0544 0.0544 0.0494
free energy = -0.665304052405E+02 energy without entropy= -0.655433975126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 42) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1559857E-02 (-0.1297829E-03)
number of electron 87.9999995 magnetization
augmentation part 1.9157459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4025
2.4043 1.5578 1.3282 1.3282 0.9925 0.9925 0.8564 0.8564 0.6723 0.6723
0.5701 0.3524 0.3524 0.3388 0.3388 0.3209 0.2839 0.2839 0.2034 0.2034
0.1686 0.1686 0.1504 0.0958 0.0876 0.0876 0.0866 0.0262 0.0738 0.0394
0.0663 0.0663 0.0640 0.0471 0.0471 0.0515 0.0515 0.0572 0.0544 0.0544
0.0494
free energy = -0.665288453834E+02 energy without entropy= -0.655349659620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 43) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1375006E-02 (-0.3879153E-03)
number of electron 87.9999997 magnetization
augmentation part 1.8818830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4270
2.7048 2.0610 1.2655 1.2655 0.9940 0.9940 0.9557 0.8269 0.8269 0.6206
0.6206 0.4729 0.4729 0.2839 0.2839 0.3331 0.3331 0.3082 0.3082 0.2034
0.2034 0.1686 0.1686 0.1504 0.0958 0.0876 0.0876 0.0866 0.0262 0.0738
0.0394 0.0663 0.0663 0.0640 0.0471 0.0471 0.0515 0.0515 0.0572 0.0544
0.0544 0.0494
free energy = -0.665302203894E+02 energy without entropy= -0.655230519698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 44) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3566378E-02 (-0.1226630E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9084697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
3.0278 2.3403 1.3750 1.3750 0.9929 0.9929 1.0001 0.8258 0.8258 0.6476
0.6476 0.4968 0.4968 0.3773 0.3531 0.3531 0.2839 0.2839 0.3078 0.3078
0.2034 0.2034 0.1686 0.1686 0.1504 0.0958 0.0876 0.0876 0.0866 0.0262
0.0738 0.0394 0.0663 0.0663 0.0640 0.0471 0.0471 0.0515 0.0515 0.0572
0.0544 0.0544 0.0494
free energy = -0.665337867674E+02 energy without entropy= -0.655357318156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 45) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1349197E-02 (-0.1411155E-03)
number of electron 87.9999995 magnetization
augmentation part 1.9308707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
2.8981 2.4095 1.4318 1.4318 0.9931 0.9931 0.9941 0.8299 0.8299 0.6403
0.6403 0.5041 0.5041 0.4453 0.4453 0.2839 0.2839 0.3178 0.3178 0.3226
0.3226 0.2034 0.2034 0.1686 0.1686 0.1504 0.0958 0.0876 0.0876 0.0866
0.0262 0.0738 0.0394 0.0663 0.0663 0.0640 0.0471 0.0471 0.0515 0.0515
0.0572 0.0544 0.0544 0.0494
free energy = -0.665351359640E+02 energy without entropy= -0.655475714140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 46) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.4231625E-02 (-0.4960396E-04)
number of electron 87.9999995 magnetization
augmentation part 1.9169244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4458
2.3708 1.7721 1.7721 1.7059 1.1023 1.1023 0.8987 0.8987 0.7174 0.7174
0.4834 0.4834 0.3417 0.3417 0.3639 0.3639 0.3671 0.3020 0.3020 0.1581
0.1675 0.1116 0.1116 0.0150 0.0170 0.0251 0.0789 0.0789 0.0366 0.0686
0.0686 0.0510 0.0510 0.0643 0.0501 0.0501 0.0493 0.0531 0.0576 0.0594
free energy = -0.665309043391E+02 energy without entropy= -0.655373520803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 47) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4755318E-03 (-0.5098762E-03)
number of electron 87.9999998 magnetization
augmentation part 1.8818197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4427
2.4339 2.0206 1.4112 1.4112 1.2272 1.2272 0.9256 0.9256 0.7107 0.7107
0.5353 0.5353 0.4404 0.3670 0.3670 0.3246 0.3246 0.3398 0.3134 0.1885
0.1553 0.1387 0.1387 0.0972 0.0150 0.0203 0.0255 0.0788 0.0788 0.0360
0.0702 0.0702 0.0552 0.0552 0.0484 0.0489 0.0489 0.0532 0.0561 0.0590
0.0631
free energy = -0.665313798709E+02 energy without entropy= -0.655261595462E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 48) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2708597E-02 (-0.3651133E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9105455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4542
2.4697 2.0358 1.5494 1.5494 1.3893 1.3893 0.8903 0.8903 0.6918 0.6918
0.5026 0.5026 0.5184 0.3782 0.3782 0.3562 0.3554 0.3082 0.3082 0.2797
0.2188 0.1752 0.1533 0.1153 0.0998 0.0155 0.0184 0.0259 0.0792 0.0792
0.0356 0.0719 0.0545 0.0545 0.0487 0.0491 0.0491 0.0677 0.0533 0.0561
0.0586 0.0633
free energy = -0.665340884676E+02 energy without entropy= -0.655381408756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 49) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.8840552E-03 (-0.2326349E-04)
number of electron 87.9999996 magnetization
augmentation part 1.9056757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
2.4008 1.9597 1.9597 1.4913 1.3436 1.3436 0.8537 0.8537 0.6802 0.6802
0.6970 0.6970 0.4911 0.4911 0.4826 0.3372 0.3372 0.3439 0.3439 0.3072
0.3072 0.1975 0.1766 0.1519 0.1193 0.0949 0.0156 0.0156 0.0260 0.0783
0.0783 0.0358 0.0727 0.0536 0.0536 0.0490 0.0490 0.0488 0.0677 0.0533
0.0562 0.0588 0.0631
free energy = -0.665332044123E+02 energy without entropy= -0.655354338523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 50) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.5502298E-04 (-0.3330355E-04)
number of electron 87.9999997 magnetization
augmentation part 1.8967376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
2.5310 2.5310 2.3770 1.2318 1.2318 1.1871 1.1871 0.9302 0.9302 0.6852
0.6852 0.5089 0.5089 0.5167 0.5167 0.2906 0.2906 0.3629 0.3519 0.3067
0.3067 0.2992 0.1924 0.1900 0.1576 0.1295 0.1120 0.0155 0.0194 0.0272
0.0835 0.0784 0.0360 0.0688 0.0688 0.0552 0.0552 0.0488 0.0488 0.0482
0.0638 0.0534 0.0562 0.0590
free energy = -0.665331493893E+02 energy without entropy= -0.655323640528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 51) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.7315746E-03 (-0.5737434E-05)
number of electron 87.9999997 magnetization
augmentation part 1.8940109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4461
2.4257 1.9843 1.9843 1.1739 1.1739 0.9187 0.9187 0.7976 0.7976 0.6020
0.5014 0.4621 0.4621 0.4150 0.4150 0.3588 0.3445 0.3445 0.3088 0.1629
0.1629 0.1491 0.0119 0.0160 0.0189 0.0529 0.0529 0.0928 0.0928 0.0353
0.0755 0.0755 0.0447 0.0703 0.0501 0.0520 0.0572 0.0579 0.0579 0.0640
free energy = -0.665338809640E+02 energy without entropy= -0.655323870118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 52) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1118253E-03 (-0.3609096E-05)
number of electron 87.9999997 magnetization
augmentation part 1.8911647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4468
2.4551 1.8569 1.8569 1.2475 1.2475 1.0196 1.0196 0.8076 0.8076 0.6342
0.5259 0.4901 0.4600 0.4001 0.4001 0.3520 0.3305 0.3084 0.3084 0.2324
0.2324 0.1548 0.1393 0.1393 0.0119 0.0181 0.0280 0.0280 0.0885 0.0789
0.0694 0.0694 0.0467 0.0467 0.0668 0.0506 0.0522 0.0564 0.0582 0.0587
0.0630
free energy = -0.665339927892E+02 energy without entropy= -0.655317840884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 53) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.2460530E-05 (-0.1742759E-04)
number of electron 87.9999997 magnetization
augmentation part 1.8984262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
2.4696 1.8687 1.8687 1.2586 1.2586 1.0666 1.0666 0.8047 0.8047 0.7616
0.6022 0.6022 0.4097 0.4097 0.4215 0.4215 0.2990 0.2990 0.3526 0.3337
0.2723 0.2612 0.1575 0.1328 0.1236 0.0130 0.0189 0.0235 0.0865 0.0332
0.0792 0.0687 0.0687 0.0530 0.0530 0.0473 0.0473 0.0521 0.0567 0.0571
0.0638 0.0614
free energy = -0.665339903287E+02 energy without entropy= -0.655340331567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 54) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.8617386E-05 (-0.1751902E-05)
number of electron 87.9999997 magnetization
augmentation part 1.8984262 magnetization
free energy = -0.665339989461E+02 energy without entropy= -0.655335706924E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0738 2 -94.6500 3 -62.9099 4 -62.0213 5 -62.8992
6 -62.1235 7 -62.0436 8 -61.8919 9 -62.0643 10 -60.3821
11 -79.9726 12 -80.1967 13 -80.0125 14 -80.0195 15 -43.2736
16 -41.7538 17 -41.4460 18 -41.6768 19 -42.8253 20 -42.3596
21 -41.6546 22 -41.8148 23 -42.7695 24 -41.6858 25 -43.2486
26 -42.5510 27 -43.0675 28 -41.4611 29 -41.4295 30 -41.8253
31 -41.4845 32 -41.5914 33 -41.4848 34 -41.6858 35 -41.9531
36 -43.2076 37 -43.1113 38 -43.5823
E-fermi : -5.7789 XC(G=0): -1.9864 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0756 2.00000
2 -20.7663 2.00000
3 -20.6875 2.00000
4 -20.6517 2.00000
5 -16.4817 2.00000
6 -16.2775 2.00000
7 -16.2155 2.00000
8 -15.7403 2.00000
9 -15.2778 2.00000
10 -14.9455 2.00000
11 -14.5906 2.00000
12 -13.9776 2.00000
13 -12.7157 2.00000
14 -12.5145 2.00000
15 -11.2269 2.00000
16 -9.5134 2.00000
17 -9.2208 2.00000
18 -8.0540 2.00000
19 -8.0500 2.00000
20 -7.9677 2.00000
21 -7.7865 2.00000
22 -7.7826 2.00000
23 -6.9994 2.00000
24 -6.6254 2.00000
25 -6.4152 2.00007
26 -6.1846 2.01457
27 -6.1070 2.04239
28 -6.0322 2.07041
29 -6.0279 2.07079
30 -5.9276 1.94816
31 -5.9103 1.88796
32 -5.8865 1.78069
33 -5.8822 1.75824
34 -5.8756 1.72179
35 -5.8577 1.61309
36 -5.8471 1.54194
37 -5.8396 1.48863
38 -5.8201 1.34071
39 -5.8182 1.32582
40 -5.8147 1.29802
41 -5.8131 1.28455
42 -5.7927 1.11657
43 -5.7873 1.07110
44 -5.7778 0.99093
45 -5.7659 0.89056
46 -5.7635 0.86980
47 -5.7528 0.78147
48 -5.7425 0.69767
49 -5.7307 0.60472
50 -5.7256 0.56645
51 -5.7208 0.53047
52 -5.7184 0.51298
53 -5.7059 0.42522
54 -5.7037 0.41057
55 -5.7008 0.39174
56 -5.6990 0.37967
57 -5.6918 0.33480
58 -5.6809 0.27117
59 -5.6387 0.07952
60 -5.6023 -0.01661
61 -5.5905 -0.03598
62 -5.4670 -0.04989
63 -5.3536 -0.01040
64 -5.1970 -0.00031
65 -5.1319 -0.00005
66 -5.0542 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.000 0.001 0.000
27.891 38.931 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.002 0.001
0.001 0.001 0.001 8.208 0.001 0.002 15.328 0.002
0.000 0.000 0.001 0.001 8.206 0.001 0.002 15.325
total augmentation occupancy for first ion, spin component: 1
1.515 0.190 -0.018 -0.019 -0.001 0.003 0.005 0.000
0.190 0.025 0.005 -0.001 -0.002 0.001 0.001 0.000
-0.018 0.005 0.492 -0.032 -0.028 0.030 -0.002 -0.001
-0.019 -0.001 -0.032 0.430 -0.033 -0.002 0.027 -0.002
-0.001 -0.002 -0.028 -0.033 0.501 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -114.22537 72.54035 -270.30127 -176.89099 -168.15154 -0.54069
Hartree 856.49624 987.61450 709.48355 -123.35938 -99.94296 5.20904
E(xc) -296.47291 -296.44700 -297.18045 -0.53563 -0.48955 0.13110
Local -1613.92595 -1942.50192 -1309.80245 288.60106 272.79923 -12.81822
n-local -21.87593 -17.08113 -13.91692 0.72962 0.66477 -1.26483
augment 12.10934 11.29525 11.99541 0.39386 0.88582 0.85619
Kinetic 1153.02411 1152.76368 1144.89926 13.63032 -1.77721 7.89348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9641790 -25.9099682 -18.9165822 2.5688514 3.9885648 -0.5339269
in kB -6.1381773 -8.3863361 -6.1227716 0.8314658 1.2909875 -0.1728173
external PRESSURE = -6.8824283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.261E+01 -.754E+00 0.168E+02 -.269E+01 0.617E+00 -.170E+02 0.101E+00 0.202E+00 0.358E+00 0.269E-02 -.811E-02 0.309E-02
0.111E+02 -.596E+02 0.501E+02 -.116E+02 0.556E+02 -.479E+02 0.776E+00 0.333E+01 -.111E+01 -.688E-02 -.218E-02 0.118E-02
-.266E+01 0.223E+02 0.586E+01 0.285E+01 -.240E+02 -.575E+01 -.277E+00 0.205E+01 -.123E+00 0.941E-02 0.118E-01 -.673E-02
0.216E+02 -.174E+02 0.675E+01 -.321E+02 0.314E+02 -.120E+02 0.101E+02 -.134E+02 0.502E+01 -.170E-01 -.116E-01 0.361E-02
-.891E+01 -.141E+02 -.174E+01 0.104E+02 0.168E+02 0.250E+01 -.201E+01 -.441E+01 -.129E+01 -.160E-01 0.250E-02 0.993E-03
0.240E+02 -.392E+02 0.242E+02 -.235E+02 0.544E+02 -.281E+02 0.251E+00 -.167E+02 0.537E+01 -.884E-01 0.268E-01 -.101E+00
0.165E+02 -.124E+02 0.163E+02 -.325E+02 0.168E+02 -.232E+02 0.158E+02 -.407E+01 0.654E+01 0.119E-01 -.107E-02 0.408E-03
0.512E+01 0.117E+02 0.216E+02 -.239E+01 -.650E+01 -.333E+02 -.308E+01 -.565E+01 0.141E+02 -.174E-01 -.655E-03 0.403E-02
-.174E+02 0.235E+01 -.584E+01 0.326E+02 -.325E+01 -.256E+01 -.155E+02 0.949E+00 0.856E+01 0.182E-01 -.518E-02 -.246E-02
0.147E+02 0.414E+02 -.390E+02 -.150E+02 -.464E+02 0.433E+02 0.559E+00 0.585E+01 -.507E+01 -.767E-02 0.355E-02 -.326E-02
-.644E+02 -.188E+02 0.560E+02 0.853E+02 0.102E+02 -.757E+02 -.240E+02 0.932E+01 0.226E+02 0.598E-02 -.184E-01 0.201E-01
-.901E+01 0.691E+02 -.389E+02 0.928E+01 -.701E+02 0.393E+02 -.185E+00 0.172E+01 -.841E+00 0.147E-01 0.125E-01 -.573E-02
-.656E+00 -.257E+01 -.298E+01 -.237E+01 0.387E+01 0.477E+01 0.420E+01 -.165E+01 -.228E+01 0.480E-01 -.493E-01 -.350E-01
-.167E+02 -.889E+01 -.490E+02 0.186E+02 0.847E+01 0.510E+02 -.272E+01 0.679E+00 -.306E+01 -.157E-01 -.582E-02 -.191E-01
0.330E+02 -.160E+01 -.207E+02 -.371E+02 0.185E+01 0.230E+02 0.439E+01 -.301E+00 -.244E+01 0.607E-02 -.146E-02 -.916E-03
-.321E+01 -.122E+01 -.369E+01 0.317E+01 0.119E+01 0.366E+01 0.132E-01 0.159E-01 0.163E-01 0.133E-01 0.830E-02 0.351E-02
0.122E+01 0.117E+01 -.104E+01 -.126E+01 -.120E+01 0.104E+01 0.875E-02 0.174E-01 0.234E-01 -.126E-02 0.747E-03 0.124E-02
-.426E+01 0.195E+00 -.445E+01 0.318E+01 0.427E+00 0.390E+01 -.161E+00 0.127E+00 -.105E+00 -.336E-02 0.629E-03 -.832E-03
0.200E+02 -.114E+02 -.355E+01 -.230E+02 0.128E+02 0.436E+01 0.374E+01 -.202E+01 -.996E+00 0.175E-02 -.403E-03 -.106E-02
0.416E+02 -.260E+02 -.453E+02 -.423E+02 0.261E+02 0.464E+02 0.337E+01 -.129E+01 -.347E+01 0.811E-02 -.646E-02 -.307E-02
-.230E+01 -.537E+01 -.251E+01 0.230E+01 0.534E+01 0.251E+01 -.104E-01 0.115E-01 -.467E-02 0.179E-02 -.170E-02 -.129E-03
0.953E+01 0.252E+02 -.199E+02 -.946E+01 -.247E+02 0.199E+02 0.703E+00 0.203E+01 -.192E+01 -.364E-02 -.353E-04 -.538E-03
-.163E+02 0.521E+00 0.570E+01 0.194E+02 -.201E+01 -.643E+01 -.382E+01 0.164E+01 0.905E+00 0.198E-02 -.420E-03 -.787E-03
0.521E+01 0.729E+01 -.202E+01 -.511E+01 -.714E+01 0.207E+01 -.391E-01 -.159E-01 -.194E-01 -.719E-02 -.176E-01 -.601E-02
-.319E+02 0.132E+02 -.169E+02 0.363E+02 -.149E+02 0.192E+02 -.426E+01 0.195E+01 -.242E+01 -.444E-02 0.253E-02 -.353E-02
0.113E+02 0.359E+02 -.342E+00 -.114E+02 -.395E+02 0.117E+01 0.256E+00 0.470E+01 -.100E+01 -.269E-01 0.741E-03 -.292E-01
0.910E+00 -.413E+00 0.849E+01 -.248E+01 0.934E+00 -.817E+01 0.103E+01 -.143E+00 0.202E+00 0.319E-02 -.178E-02 -.506E-03
0.319E+00 -.409E+01 0.494E+01 -.285E+00 0.357E+01 -.453E+01 0.160E-01 -.714E-01 0.571E-01 0.197E-02 -.142E-02 0.141E-02
0.897E+00 0.497E+00 0.157E+01 -.912E+00 -.484E+00 -.156E+01 0.732E-03 0.554E-02 0.121E-01 0.320E-04 0.757E-04 -.187E-03
-.549E+00 -.839E+01 -.396E+01 0.137E+01 0.741E+01 0.423E+01 0.116E+00 -.167E+00 -.326E-01 -.272E-02 -.481E-03 -.644E-03
0.455E+01 0.697E+00 0.891E+00 -.453E+01 -.695E+00 -.831E+00 0.227E-01 -.136E-03 -.822E-02 -.597E-02 -.214E-02 0.286E-03
-.146E+01 -.150E+01 0.598E+01 0.165E+01 0.120E+01 -.567E+01 0.214E-01 -.272E-01 0.225E-01 0.437E-03 0.228E-02 -.377E-02
-.128E+01 -.137E+01 0.393E+01 0.130E+01 0.134E+01 -.389E+01 -.110E-01 0.125E-01 0.223E-01 -.414E-02 0.239E-02 0.120E-02
0.638E+01 -.379E+01 -.353E+01 -.622E+01 0.373E+01 0.339E+01 -.200E-02 -.129E-01 -.293E-01 -.180E-01 0.314E-02 0.155E-02
-.340E+01 -.468E+01 0.650E+01 0.327E+01 0.489E+01 -.658E+01 -.442E-01 0.317E-01 -.858E-01 0.660E-02 -.254E-02 -.121E-01
-.851E+01 -.888E-01 -.810E+01 0.107E+02 -.133E+01 0.102E+02 -.219E+01 0.140E+01 -.243E+01 0.561E-02 -.276E-02 0.696E-03
-.136E+01 -.815E+01 0.142E+02 -.923E-01 0.933E+01 -.163E+02 0.935E+00 -.122E+01 0.227E+01 0.459E-02 -.203E-02 0.203E-03
-.213E+02 0.312E+02 -.119E+02 0.249E+02 -.360E+02 0.137E+02 -.322E+01 0.431E+01 -.168E+01 -.183E-01 0.159E-01 -.628E-02
-----------------------------------------------------------------------------------------------
0.151E+02 0.109E+02 -.355E+02 0.711E-14 0.711E-14 -.124E-13 -.150E+02 -.108E+02 0.357E+02 -.988E-01 -.497E-01 -.199E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030769 0.056237 0.117288
20.94947 3.36303 6.99907 0.316433 -0.677989 1.073022
8.30409 2.05099 10.58684 -0.073632 0.321757 -0.013427
21.93088 7.85766 1.22395 -0.389494 0.542015 -0.218004
1.53064 14.12135 7.01777 -0.582976 -1.746222 -0.536702
4.48554 12.10187 12.28771 0.649572 -1.406036 1.343485
14.88555 11.91506 9.14933 -0.155337 0.301455 -0.315544
1.01168 11.61791 6.06794 -0.366422 -0.440972 2.457220
11.70479 4.88302 3.07621 -0.263800 0.043117 0.154672
20.95304 1.94371 8.13281 0.204389 0.809242 -0.756827
15.34171 5.37524 13.28196 -3.067265 0.710089 2.906485
14.84669 3.09969 -0.02584 0.105043 0.692438 -0.496973
9.22276 8.19149 12.32038 1.220976 -0.402638 -0.524379
6.28104 11.33263 14.60758 -0.859336 0.252674 -1.030099
10.69823 4.95305 3.63838 0.274581 -0.050254 -0.177146
9.89032 13.80615 1.04224 -0.015945 -0.009107 -0.007274
6.03454 3.78572 2.17665 -0.033470 -0.007417 0.025851
2.25040 3.81413 10.05646 -1.245132 0.748400 -0.658131
7.75866 4.44430 10.78857 0.750962 -0.564165 -0.182730
14.58909 5.68166 14.04051 2.700325 -1.180410 -2.411649
16.70204 9.47403 14.67379 -0.007690 -0.023353 -0.008582
0.68552 10.67705 7.00365 0.775579 2.483324 -1.893176
8.45543 4.08774 10.61342 -0.710460 0.144169 0.171119
5.23918 7.67650 13.56574 0.056979 0.121134 0.022458
15.81692 11.50272 9.66761 0.122299 0.274397 -0.167840
4.40003 10.94201 12.50458 0.080559 1.084873 -0.203389
11.50013 7.35998 11.80616 -0.537632 0.376830 0.525312
15.15675 14.41816 7.27348 0.052324 -0.593574 0.468992
17.89701 8.94969 6.57233 -0.013785 0.017779 0.017561
0.49037 4.78590 9.13176 0.932740 -1.139114 0.236102
0.54075 9.68709 12.03426 0.033882 0.000310 0.052466
7.07312 13.56262 9.02660 0.210609 -0.329931 0.332647
2.29704 2.02090 3.79620 -0.001682 -0.016397 0.063113
2.32851 12.62879 0.42872 0.138320 -0.061568 -0.165036
8.17401 11.08931 10.63238 -0.171196 0.240649 -0.184568
13.12495 6.84696 12.59295 -0.036483 -0.020354 -0.359969
12.60790 7.17583 12.01534 -0.512199 -0.043536 0.180084
0.56951 7.00442 1.55679 0.387597 -0.507852 0.163571
-----------------------------------------------------------------------------------
total drift: -0.004508 0.012847 -0.013344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -66.5339989461 eV
energy without entropy= -65.5335706924 energy(sigma->0) = -66.20052286
d Force =-0.2403245E+01[-0.157E+01,-0.324E+01] d Energy =-0.2236473E+01-0.167E+00
d Force = 0.4152902E+02[ 0.290E+02, 0.541E+02] d Ewald = 0.3987067E+02 0.166E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.368E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.8629
eigenvalue spectrum of G is 16.2819 4.6980 4.6980 0.0008 0.4209 0.4209 0.5200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6274133E+01 (-0.9844303E+02)
number of electron 88.0000070 magnetization
augmentation part 1.9333048 magnetization
free energy = -0.602598569655E+02 energy without entropy= -0.595532169928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.8418126E+02 (-0.4672703E+02)
number of electron 87.9999956 magnetization
augmentation part 0.9429492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2838
0.2838
free energy = -0.144441118853E+03 energy without entropy= -0.144538386313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.4188826E+02 (-0.1185420E+02)
number of electron 88.0000001 magnetization
augmentation part 3.5069479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2420
0.2869 0.1970
free energy = -0.102552859130E+03 energy without entropy= -0.102589022376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1692582E+02 (-0.3532593E+01)
number of electron 88.0000012 magnetization
augmentation part 2.9788215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
0.2268 0.1976 0.1591
free energy = -0.856270430226E+02 energy without entropy= -0.854290416491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1177950E+02 (-0.1746869E+01)
number of electron 88.0000008 magnetization
augmentation part 2.6164777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1768
0.2114 0.2114 0.1422 0.1422
free energy = -0.738475472406E+02 energy without entropy= -0.736812657100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1788244E+01 (-0.9949723E+00)
number of electron 87.9999958 magnetization
augmentation part 2.4696294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1575
0.2006 0.2006 0.1613 0.1613 0.0638
free energy = -0.720593027836E+02 energy without entropy= -0.716230821594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2193712E+00 (-0.1609248E+01)
number of electron 88.0000001 magnetization
augmentation part 3.1793854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1644
0.2210 0.2210 0.2583 0.1146 0.1146 0.0568
free energy = -0.718399315875E+02 energy without entropy= -0.714081666969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1663928E+01 (-0.4655242E+00)
number of electron 87.9999955 magnetization
augmentation part 2.2659577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1662
0.2455 0.2455 0.2595 0.1277 0.1277 0.1185 0.0389
free energy = -0.701760039692E+02 energy without entropy= -0.698464008572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4653705E+00 (-0.3653357E+00)
number of electron 87.9999970 magnetization
augmentation part 2.7007445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1775
0.3198 0.3198 0.2470 0.1634 0.1431 0.1431 0.0436 0.0401
free energy = -0.697106334534E+02 energy without entropy= -0.694939221215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3948204E+00 (-0.6649037E+00)
number of electron 87.9999965 magnetization
augmentation part 1.8924578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1698
0.3542 0.3542 0.1896 0.1896 0.1544 0.1544 0.0512 0.0512 0.0298
free energy = -0.701054539011E+02 energy without entropy= -0.699775252328E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2583823E+01 (-0.9825668E-01)
number of electron 87.9999964 magnetization
augmentation part 1.8392369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1662
0.3779 0.3779 0.1862 0.1862 0.1607 0.1607 0.0653 0.0653 0.0446 0.0369
free energy = -0.675216305684E+02 energy without entropy= -0.668725509363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6816661E+00 (-0.1772450E+00)
number of electron 87.9999960 magnetization
augmentation part 2.0111455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1797
0.4545 0.4545 0.1915 0.1915 0.1688 0.1688 0.1147 0.1147 0.0419 0.0419
0.0337
free energy = -0.668399644429E+02 energy without entropy= -0.663146619472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2482532E+00 (-0.6541875E+00)
number of electron 87.9999998 magnetization
augmentation part 1.6038762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1886
0.5248 0.5248 0.2267 0.2267 0.1956 0.1448 0.1448 0.1156 0.0490 0.0475
0.0328 0.0299
free energy = -0.665917112484E+02 energy without entropy= -0.662912416264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2758181E+01 (-0.3479831E+00)
number of electron 87.9999994 magnetization
augmentation part 1.8730436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
0.6589 0.6589 0.2591 0.2591 0.2160 0.2160 0.1300 0.1300 0.0795 0.0601
0.0462 0.0337 0.0306
free energy = -0.638335301250E+02 energy without entropy= -0.632790269122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1079377E+01 (-0.5756210E+00)
number of electron 88.0000004 magnetization
augmentation part 1.5983538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2182
0.7141 0.7141 0.2823 0.2823 0.2314 0.2314 0.1368 0.1368 0.0828 0.0828
0.0479 0.0479 0.0338 0.0300
free energy = -0.627541535216E+02 energy without entropy= -0.623253057128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.9044169E+00 (-0.7288334E+00)
number of electron 88.0000093 magnetization
augmentation part 1.4086952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2036
0.6512 0.6512 0.2839 0.2839 0.2929 0.2111 0.1407 0.1407 0.0943 0.0943
0.0504 0.0504 0.0457 0.0336 0.0303
free energy = -0.636585704306E+02 energy without entropy= -0.631437491449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1019584E+00 (-0.7057352E+00)
number of electron 88.0000083 magnetization
augmentation part 0.8082611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
0.5661 0.5661 0.4200 0.2703 0.2703 0.1425 0.1425 0.1396 0.1396 0.1282
0.0674 0.0674 0.0455 0.0455 0.0337 0.0301
free energy = -0.635566120262E+02 energy without entropy= -0.629017123545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2240716E+01 (-0.2368464E+00)
number of electron 88.0000027 magnetization
augmentation part 1.9814924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1925
0.5619 0.5619 0.3055 0.3055 0.2923 0.2417 0.2417 0.1472 0.1472 0.1091
0.0730 0.0730 0.0512 0.0512 0.0466 0.0337 0.0302
free energy = -0.613158958367E+02 energy without entropy= -0.607060105304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1997882E+00 (-0.1686503E+00)
number of electron 88.0000009 magnetization
augmentation part 2.0836365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2017
0.5364 0.5364 0.4610 0.4610 0.2630 0.2630 0.2703 0.1415 0.1415 0.0869
0.0869 0.0843 0.0843 0.0554 0.0478 0.0478 0.0337 0.0302
free energy = -0.615156840822E+02 energy without entropy= -0.607688601403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2256335E-01 (-0.1920579E+00)
number of electron 88.0000003 magnetization
augmentation part 2.2116210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2195
0.6309 0.6309 0.5529 0.5529 0.3241 0.2622 0.2622 0.1405 0.1405 0.1066
0.1066 0.1079 0.0699 0.0699 0.0507 0.0507 0.0470 0.0337 0.0302
free energy = -0.615382474328E+02 energy without entropy= -0.608627060015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3782038E+00 (-0.1480306E+00)
number of electron 87.9999985 magnetization
augmentation part 2.1968933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
0.8016 0.8016 0.5301 0.5301 0.3485 0.2606 0.2606 0.1440 0.1440 0.1388
0.0982 0.0982 0.0854 0.0697 0.0697 0.0508 0.0508 0.0473 0.0337 0.0302
free energy = -0.619164512070E+02 energy without entropy= -0.613680365290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5484269E+00 (-0.1418615E+00)
number of electron 87.9999998 magnetization
augmentation part 2.0811881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
0.9774 0.9774 0.5247 0.5247 0.2636 0.2636 0.2712 0.2712 0.1428 0.1428
0.1209 0.0985 0.0985 0.0743 0.0743 0.0642 0.0505 0.0505 0.0472 0.0337
0.0302
free energy = -0.613680243544E+02 energy without entropy= -0.606232339028E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 23) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2917479E+00 (-0.9743410E-01)
number of electron 88.0000022 magnetization
augmentation part 2.0501153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.0642 1.0642 0.5308 0.5308 0.3177 0.3177 0.2619 0.2619 0.1439 0.1439
0.1450 0.0950 0.0950 0.0815 0.0815 0.0633 0.0633 0.0507 0.0507 0.0472
0.0337 0.0302
free energy = -0.610762764064E+02 energy without entropy= -0.603465046966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7073673E-01 (-0.1119359E+00)
number of electron 88.0000016 magnetization
augmentation part 2.2059868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
1.1469 1.1469 0.5225 0.5225 0.3673 0.3673 0.2631 0.2631 0.2568 0.1434
0.1434 0.1057 0.1057 0.0871 0.0871 0.0756 0.0302 0.0337 0.0641 0.0641
0.0472 0.0507 0.0507
free energy = -0.610055396814E+02 energy without entropy= -0.602060784460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 25) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.3185535E+00 (-0.1209267E+00)
number of electron 88.0000006 magnetization
augmentation part 2.6651979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2685
1.2616 1.2616 0.5274 0.5274 0.4016 0.4016 0.3392 0.2637 0.2637 0.1445
0.1445 0.1245 0.1005 0.1005 0.0842 0.0842 0.0302 0.0337 0.0719 0.0639
0.0639 0.0472 0.0507 0.0507
free energy = -0.613240931874E+02 energy without entropy= -0.608328476978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 26) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.3679549E+00 (-0.4932194E-01)
number of electron 88.0000004 magnetization
augmentation part 2.1193452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
1.3338 1.3338 0.5323 0.5323 0.4178 0.4178 0.3435 0.2628 0.2628 0.1711
0.1446 0.1446 0.1068 0.1068 0.0910 0.0816 0.0816 0.0302 0.0337 0.0472
0.0507 0.0507 0.0680 0.0640 0.0640
free energy = -0.609561383214E+02 energy without entropy= -0.600967920266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 27) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1436244E+00 (-0.7687320E-01)
number of electron 88.0000037 magnetization
augmentation part 1.6971295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.3598 1.3598 0.5337 0.5337 0.4345 0.4345 0.3358 0.2625 0.2625 0.2090
0.1442 0.1442 0.1090 0.1090 0.0976 0.0813 0.0813 0.0691 0.0638 0.0638
0.0507 0.0507 0.0472 0.0337 0.0302 0.0374
free energy = -0.610997627523E+02 energy without entropy= -0.601854225680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 28) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1990740E+00 (-0.1012950E-01)
number of electron 88.0000030 magnetization
augmentation part 1.7669555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2645
1.3754 1.3754 0.5352 0.5352 0.4454 0.4454 0.3110 0.2611 0.2611 0.1564
0.1564 0.1469 0.1469 0.1489 0.0981 0.0981 0.0882 0.0882 0.0302 0.0337
0.0720 0.0642 0.0642 0.0472 0.0507 0.0507 0.0549
free energy = -0.609006887579E+02 energy without entropy= -0.599158689164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8890837E-01 (-0.1228265E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8033894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2819
1.4292 1.4292 0.5809 0.5809 0.5389 0.5389 0.3371 0.3371 0.2643 0.2643
0.2820 0.1448 0.1448 0.1172 0.1053 0.1053 0.0842 0.0842 0.0302 0.0337
0.0708 0.0641 0.0641 0.0668 0.0507 0.0507 0.0472 0.0471
free energy = -0.609895971288E+02 energy without entropy= -0.600637458959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3341976E-02 (-0.8584998E-02)
number of electron 88.0000033 magnetization
augmentation part 1.8001706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
1.5164 1.5164 0.7396 0.7396 0.5352 0.5352 0.3569 0.3569 0.2639 0.2639
0.2815 0.1447 0.1447 0.1319 0.1065 0.1065 0.0834 0.0834 0.0872 0.0302
0.0337 0.0685 0.0648 0.0648 0.0618 0.0472 0.0507 0.0507 0.0497
free energy = -0.609862551528E+02 energy without entropy= -0.600451652149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 31) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9218818E-01 (-0.1987487E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8293741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.5931 1.5931 0.8421 0.8421 0.5339 0.5339 0.3616 0.3616 0.2637 0.2637
0.2969 0.1686 0.1446 0.1446 0.1078 0.1078 0.1078 0.0839 0.0839 0.0868
0.0302 0.0337 0.0714 0.0644 0.0644 0.0618 0.0507 0.0507 0.0472 0.0485
free energy = -0.608940669701E+02 energy without entropy= -0.599324157072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4543196E-01 (-0.3030378E-01)
number of electron 88.0000012 magnetization
augmentation part 2.0689013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3031
1.6819 1.6819 0.8409 0.8409 0.5335 0.5335 0.3520 0.3520 0.3394 0.2637
0.2637 0.2293 0.1446 0.1446 0.1265 0.1075 0.1075 0.0973 0.0838 0.0838
0.0302 0.0337 0.0697 0.0683 0.0644 0.0644 0.0507 0.0507 0.0472 0.0594
0.0487
free energy = -0.608486350137E+02 energy without entropy= -0.598891950940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 33) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2688260E-01 (-0.1117580E-01)
number of electron 88.0000016 magnetization
augmentation part 2.0560194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3011
1.6635 1.6635 0.8447 0.8447 0.5333 0.5333 0.3698 0.3698 0.2636 0.2636
0.2954 0.2954 0.2266 0.1447 0.1447 0.1234 0.1069 0.1069 0.0912 0.0837
0.0837 0.0302 0.0337 0.0673 0.0673 0.0645 0.0645 0.0507 0.0507 0.0472
0.0587 0.0486
free energy = -0.608755176095E+02 energy without entropy= -0.598832476320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 34) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4228422E-01 (-0.1772449E-01)
number of electron 88.0000034 magnetization
augmentation part 1.9011563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3126
1.6475 1.6475 0.9038 0.9038 0.5344 0.5344 0.5832 0.5832 0.3249 0.3249
0.2637 0.2637 0.2444 0.1447 0.1447 0.1289 0.1071 0.1071 0.0946 0.0836
0.0836 0.0302 0.0337 0.0775 0.0682 0.0682 0.0642 0.0642 0.0587 0.0507
0.0507 0.0472 0.0487
free energy = -0.609178018251E+02 energy without entropy= -0.599141858254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4600923E-01 (-0.1327306E-01)
number of electron 88.0000022 magnetization
augmentation part 1.9696655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3300
1.8038 1.8038 0.9246 0.9246 0.6904 0.6904 0.5345 0.5345 0.3482 0.3482
0.3140 0.2637 0.2637 0.2253 0.1446 0.1446 0.1273 0.1071 0.1071 0.0947
0.0836 0.0836 0.0302 0.0337 0.0716 0.0689 0.0689 0.0642 0.0642 0.0588
0.0507 0.0507 0.0472 0.0487
free energy = -0.608717925923E+02 energy without entropy= -0.598463315104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1025822E-01 (-0.4000350E-02)
number of electron 88.0000016 magnetization
augmentation part 2.1348507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
1.9032 1.9032 1.0732 1.0732 0.6979 0.6979 0.5345 0.5345 0.3649 0.3649
0.3589 0.2637 0.2637 0.2317 0.2317 0.1446 0.1446 0.1259 0.1071 0.1071
0.0942 0.0836 0.0836 0.0302 0.0337 0.0713 0.0690 0.0690 0.0642 0.0642
0.0588 0.0507 0.0507 0.0472 0.0487
free energy = -0.608820508166E+02 energy without entropy= -0.599075428760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1742717E-01 (-0.4499301E-02)
number of electron 88.0000020 magnetization
augmentation part 2.0182749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3567
2.1554 2.1554 0.9466 0.9466 0.7982 0.6469 0.6469 0.5346 0.5346 0.3487
0.3487 0.2637 0.2637 0.2933 0.2389 0.1701 0.1446 0.1446 0.1258 0.1071
0.1071 0.0943 0.0836 0.0836 0.0302 0.0337 0.0708 0.0695 0.0688 0.0642
0.0642 0.0507 0.0507 0.0472 0.0588 0.0487
free energy = -0.608994779900E+02 energy without entropy= -0.599042531363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 38) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1164797E-01 (-0.7099351E-03)
number of electron 88.0000024 magnetization
augmentation part 2.0066890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3644
2.2727 2.2727 0.9603 0.9603 0.9353 0.6430 0.6430 0.5346 0.5346 0.3525
0.3525 0.3224 0.2637 0.2637 0.2470 0.1878 0.1878 0.1446 0.1446 0.1259
0.1071 0.1071 0.0942 0.0836 0.0836 0.0302 0.0337 0.0709 0.0691 0.0691
0.0642 0.0642 0.0507 0.0507 0.0472 0.0588 0.0487
free energy = -0.608878300185E+02 energy without entropy= -0.598783122780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 39) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1438940E-02 (-0.6453328E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9988132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
2.0810 2.0810 1.0465 0.9652 0.9652 0.6518 0.6518 0.5346 0.5346 0.5667
0.3420 0.3420 0.2637 0.2637 0.2565 0.2191 0.2105 0.1446 0.1446 0.1566
0.1259 0.1071 0.1071 0.0942 0.0836 0.0836 0.0302 0.0337 0.0709 0.0693
0.0690 0.0642 0.0642 0.0507 0.0507 0.0472 0.0588 0.0487
free energy = -0.608863910787E+02 energy without entropy= -0.598616855208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 40) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4788905E-02 (-0.2008574E-02)
number of electron 88.0000019 magnetization
augmentation part 2.0709183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3591
2.3182 1.6102 1.0123 1.0123 0.9005 0.9005 0.6681 0.6681 0.5346 0.5346
0.3473 0.3473 0.2637 0.2637 0.2803 0.2394 0.1989 0.1989 0.1446 0.1446
0.1559 0.1259 0.1071 0.1071 0.0942 0.0836 0.0836 0.0302 0.0337 0.0709
0.0693 0.0690 0.0642 0.0642 0.0507 0.0507 0.0472 0.0588 0.0487
free energy = -0.608816021741E+02 energy without entropy= -0.598890490560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 41) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.6855563E-02 (-0.5192916E-03)
number of electron 88.0000021 magnetization
augmentation part 2.0782481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3639
2.2458 1.9592 1.0587 1.0587 0.8148 0.8148 0.7009 0.7009 0.5346 0.5346
0.3482 0.3482 0.2637 0.2637 0.2719 0.2719 0.2467 0.2282 0.1854 0.1446
0.1446 0.1550 0.1259 0.1071 0.1071 0.0942 0.0836 0.0836 0.0302 0.0337
0.0709 0.0693 0.0690 0.0642 0.0642 0.0507 0.0507 0.0472 0.0588 0.0487
free energy = -0.608884577366E+02 energy without entropy= -0.598951469424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2352242E-03 (-0.1726888E-03)
number of electron 88.0000021 magnetization
augmentation part 2.0664377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
2.1966 2.1966 1.1941 1.1941 0.7608 0.7608 0.5346 0.5346 0.6023 0.6023
0.5813 0.5813 0.3472 0.3472 0.2637 0.2637 0.2876 0.2366 0.1888 0.1888
0.1446 0.1446 0.1568 0.1259 0.1071 0.1071 0.0942 0.0836 0.0836 0.0302
0.0337 0.0709 0.0693 0.0690 0.0642 0.0642 0.0507 0.0507 0.0472 0.0588
0.0487
free energy = -0.608886929608E+02 energy without entropy= -0.598908731464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1920132E-03 (-0.4186020E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0673121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
2.5151 1.7781 1.5120 1.5120 0.9356 0.8771 0.8771 0.6438 0.6438 0.5346
0.5346 0.5258 0.3489 0.3489 0.2637 0.2637 0.3122 0.3122 0.2367 0.1906
0.1906 0.1446 0.1446 0.1565 0.1259 0.1071 0.1071 0.0942 0.0836 0.0836
0.0302 0.0337 0.0709 0.0693 0.0690 0.0642 0.0642 0.0507 0.0507 0.0472
0.0588 0.0487
free energy = -0.608885009476E+02 energy without entropy= -0.598926061965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8041844E-03 (-0.1097532E-03)
number of electron 88.0000021 magnetization
augmentation part 2.0847587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
2.7491 2.1797 1.4422 1.4422 0.9147 0.8412 0.8412 0.6464 0.6464 0.5346
0.5346 0.4840 0.4840 0.3848 0.3486 0.3486 0.2637 0.2637 0.3016 0.2370
0.1911 0.1911 0.1446 0.1446 0.1565 0.1259 0.1071 0.1071 0.0942 0.0836
0.0836 0.0302 0.0337 0.0709 0.0693 0.0690 0.0642 0.0642 0.0507 0.0507
0.0472 0.0588 0.0487
free energy = -0.608893051321E+02 energy without entropy= -0.599031384566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 45) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1897621E-04 (-0.6662695E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0806673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4207
2.5544 2.0665 1.3238 1.2063 1.2063 1.0524 0.8179 0.8179 0.5346 0.5346
0.6245 0.6245 0.4712 0.4712 0.3487 0.3487 0.3502 0.2637 0.2637 0.3034
0.2368 0.1913 0.1913 0.1446 0.1446 0.1565 0.1259 0.1071 0.1071 0.0942
0.0836 0.0836 0.0302 0.0337 0.0709 0.0693 0.0690 0.0642 0.0642 0.0507
0.0507 0.0472 0.0588 0.0487
free energy = -0.608893241083E+02 energy without entropy= -0.598990269285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 46) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5986443E-03 (-0.6363334E-04)
number of electron 88.0000019 magnetization
augmentation part 2.0996469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4037
2.6560 2.3573 1.1975 1.1975 0.8393 0.7699 0.7699 0.6359 0.6359 0.4228
0.4228 0.4928 0.4928 0.3668 0.3224 0.3224 0.2487 0.1937 0.1937 0.1732
0.1732 0.1721 0.1073 0.1073 0.0198 0.0905 0.0905 0.0276 0.0293 0.0409
0.0409 0.0428 0.0702 0.0702 0.0572 0.0572 0.0649 0.0590 0.0590 0.0561
free energy = -0.608899227526E+02 energy without entropy= -0.599080863042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 47) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1371522E-03 (-0.7125405E-05)
number of electron 88.0000019 magnetization
augmentation part 2.1033877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4251
2.9189 2.3613 1.2714 1.2714 0.9029 0.9029 0.6693 0.6693 0.6054 0.6054
0.4334 0.4334 0.5228 0.5228 0.3708 0.3538 0.3538 0.2521 0.2521 0.2174
0.1656 0.1472 0.1472 0.1013 0.1013 0.0197 0.0846 0.0846 0.0265 0.0295
0.0326 0.0383 0.0763 0.0516 0.0694 0.0666 0.0635 0.0601 0.0601 0.0579
0.0554
free energy = -0.608900599048E+02 energy without entropy= -0.599107759358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 48) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2321293E-03 (-0.5595223E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0842613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
2.9118 2.3899 1.0773 1.0773 1.0920 1.0920 0.7761 0.7761 0.6311 0.6311
0.4366 0.4366 0.5316 0.5316 0.3508 0.3508 0.3755 0.3445 0.2366 0.2366
0.2046 0.1651 0.1577 0.1577 0.0196 0.0971 0.0971 0.0270 0.0295 0.0311
0.0882 0.0397 0.0760 0.0760 0.0490 0.0524 0.0598 0.0598 0.0578 0.0674
0.0674 0.0644
free energy = -0.608898277756E+02 energy without entropy= -0.599028011459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 49) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4138573E-03 (-0.1240910E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0873804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4494
2.9883 2.5011 1.2068 1.2068 1.1898 1.1898 0.7692 0.7692 0.4835 0.4835
0.5639 0.5639 0.5974 0.5974 0.4653 0.4653 0.3778 0.3469 0.2941 0.2941
0.2123 0.2123 0.2037 0.1673 0.1297 0.0196 0.0919 0.0919 0.0719 0.0719
0.0264 0.0295 0.0325 0.0386 0.0791 0.0739 0.0516 0.0667 0.0641 0.0604
0.0604 0.0583 0.0552
free energy = -0.608902416329E+02 energy without entropy= -0.599039991569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 50) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4196318E-04 (-0.1042287E-06)
number of electron 88.0000020 magnetization
augmentation part 2.0890807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4785
3.1509 2.8261 1.9468 1.1791 1.1791 0.9691 0.9691 0.4537 0.4537 0.5889
0.5889 0.6418 0.6418 0.5848 0.5848 0.6079 0.3609 0.3609 0.3545 0.3412
0.2583 0.2583 0.2043 0.2043 0.1673 0.1275 0.0993 0.0993 0.0195 0.0679
0.0679 0.0265 0.0292 0.0369 0.0369 0.0740 0.0740 0.0515 0.0666 0.0642
0.0602 0.0602 0.0570 0.0570
free energy = -0.608902835960E+02 energy without entropy= -0.599052202809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 51) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.9101855E-04 ( 0.4615413E-05)
number of electron 88.0000020 magnetization
augmentation part 2.0883507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4415
3.0656 2.2139 1.3663 1.2560 1.2560 0.8632 0.8632 0.7956 0.5258 0.5258
0.5032 0.5032 0.3933 0.3933 0.4062 0.3920 0.3175 0.3175 0.2648 0.1646
0.1478 0.0901 0.0901 0.1017 0.1017 0.0927 0.0150 0.0200 0.0223 0.0294
0.0294 0.0772 0.0464 0.0464 0.0567 0.0567 0.0637 0.0628 0.0628 0.0602
free energy = -0.608903746146E+02 energy without entropy= -0.599054033785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 52) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.4702208E-05 ( 0.1329030E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0856199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
3.7719 2.4465 1.2937 1.2937 1.1054 1.1054 0.8492 0.8492 0.5743 0.5743
0.5050 0.5050 0.5163 0.4446 0.4095 0.4095 0.3620 0.3200 0.3200 0.2675
0.1645 0.1475 0.1008 0.1008 0.0862 0.0862 0.0151 0.0206 0.0206 0.0301
0.0330 0.0411 0.0411 0.0742 0.0501 0.0668 0.0668 0.0576 0.0576 0.0599
0.0630
free energy = -0.608903699124E+02 energy without entropy= -0.599041493063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4064788E-05 ( 0.1486266E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0879917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
3.8765 2.3685 1.5469 1.5469 1.1699 1.1699 0.8553 0.8553 0.6199 0.6199
0.5792 0.4993 0.4993 0.4177 0.4177 0.3824 0.3824 0.3312 0.3312 0.2706
0.2706 0.1645 0.1468 0.0969 0.0969 0.0880 0.0880 0.0154 0.0220 0.0220
0.0288 0.0345 0.0450 0.0450 0.0799 0.0700 0.0490 0.0637 0.0637 0.0568
0.0568 0.0599
free energy = -0.608903739772E+02 energy without entropy= -0.599053200723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 54) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4320344E-04 ( 0.1393503E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0877449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5198
4.4173 2.0183 1.7477 1.7477 1.3959 1.3959 0.9061 0.7505 0.7505 0.6660
0.6660 0.6288 0.4939 0.4939 0.4120 0.4120 0.4133 0.4133 0.3323 0.3138
0.3138 0.2666 0.1641 0.1466 0.1041 0.0881 0.0881 0.0154 0.0214 0.0214
0.0835 0.0835 0.0282 0.0372 0.0463 0.0463 0.0699 0.0485 0.0645 0.0645
0.0569 0.0569 0.0598
free energy = -0.608904171806E+02 energy without entropy= -0.599052521070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1490850E-04 ( 0.1002521E-04)
number of electron 88.0000020 magnetization
augmentation part 2.0886150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5575
5.0902 2.3460 2.3460 1.7635 1.4171 1.4171 0.8176 0.8176 0.7594 0.7594
0.6280 0.6280 0.5215 0.5215 0.4191 0.4191 0.4522 0.4267 0.3740 0.3345
0.3292 0.2728 0.2728 0.1659 0.1464 0.1005 0.0905 0.0905 0.0156 0.0216
0.0216 0.0281 0.0838 0.0838 0.0364 0.0456 0.0456 0.0714 0.0486 0.0640
0.0640 0.0597 0.0566 0.0566
free energy = -0.608904320891E+02 energy without entropy= -0.599058161893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 56) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7671174E-05 ( 0.6733610E-05)
number of electron 88.0000020 magnetization
augmentation part 2.0886150 magnetization
free energy = -0.608904397603E+02 energy without entropy= -0.599056221261E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1007 2 -94.2632 3 -62.9489 4 -62.1496 5 -62.9932
6 -62.1694 7 -62.0478 8 -61.4359 9 -62.0857 10 -60.0402
11 -80.0496 12 -80.2814 13 -80.0152 14 -80.0206 15 -43.3863
16 -41.7960 17 -41.4768 18 -41.5980 19 -44.5974 20 -54.9114
21 -41.7019 22 -45.6627 23 -44.6111 24 -41.7105 25 -43.3871
26 -43.2498 27 -43.1145 28 -41.4879 29 -41.4488 30 -41.8111
31 -41.4846 32 -41.6487 33 -41.5393 34 -41.7071 35 -41.9920
36 -43.2480 37 -43.1599 38 -43.0927
E-fermi : -5.8039 XC(G=0): -1.9746 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6231 2.00000
2 -20.8254 2.00000
3 -20.7005 2.00000
4 -20.6676 2.00000
5 -17.2669 2.00000
6 -16.3637 2.00000
7 -16.3061 2.00000
8 -16.2781 2.00000
9 -16.1703 2.00000
10 -15.6352 2.00000
11 -14.7810 2.00000
12 -14.1576 2.00000
13 -12.7419 2.00000
14 -12.6167 2.00000
15 -12.1374 2.00000
16 -9.6731 2.00000
17 -9.0894 2.00000
18 -8.0823 2.00000
19 -8.0723 2.00000
20 -7.9910 2.00000
21 -7.9618 2.00000
22 -7.8972 2.00000
23 -7.0641 2.00000
24 -6.8078 2.00000
25 -6.4722 2.00002
26 -6.2369 2.00905
27 -6.1178 2.04893
28 -6.0635 2.06942
29 -5.9951 2.03984
30 -5.9349 1.88661
31 -5.9247 1.84378
32 -5.9162 1.80428
33 -5.9067 1.75526
34 -5.8986 1.71032
35 -5.8811 1.60268
36 -5.8741 1.55563
37 -5.8726 1.54531
38 -5.8600 1.45522
39 -5.8501 1.38000
40 -5.8452 1.34191
41 -5.8254 1.18083
42 -5.8136 1.08202
43 -5.8085 1.03901
44 -5.8031 0.99347
45 -5.7948 0.92351
46 -5.7903 0.88555
47 -5.7842 0.83415
48 -5.7730 0.74240
49 -5.7553 0.60236
50 -5.7479 0.54587
51 -5.7438 0.51648
52 -5.7413 0.49774
53 -5.7307 0.42395
54 -5.7292 0.41420
55 -5.7256 0.39060
56 -5.7247 0.38494
57 -5.7166 0.33362
58 -5.7058 0.27037
59 -5.6551 0.05157
60 -5.6321 -0.00723
61 -5.6228 -0.02459
62 -5.5132 -0.05936
63 -5.4933 -0.05048
64 -5.4071 -0.01685
65 -5.3051 -0.00238
66 -5.1622 -0.00006
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.987 27.895 0.000 0.000 0.000 0.000 0.001 0.000
27.895 38.937 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.000 0.000 8.208 0.001 0.001
0.000 0.001 0.000 4.399 0.001 0.001 8.209 0.001
0.000 0.000 0.000 0.001 4.398 0.001 0.001 8.207
0.000 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.001 0.001 0.001 8.209 0.001 0.001 15.330 0.002
0.000 0.000 0.001 0.001 8.207 0.002 0.002 15.326
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.017 -0.018 -0.002 0.003 0.005 0.001
0.190 0.025 0.005 -0.001 -0.001 0.001 0.001 0.000
-0.017 0.005 0.492 -0.027 -0.030 0.030 -0.002 -0.001
-0.018 -0.001 -0.027 0.429 -0.033 -0.002 0.027 -0.002
-0.002 -0.001 -0.030 -0.033 0.504 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -100.44885 108.48866 -238.86457 -192.21718 -182.34380 -19.19377
Hartree 872.90395 1015.00360 724.25900 -126.43806 -103.90467 15.28104
E(xc) -300.71236 -300.83406 -301.50843 -0.57467 -0.42860 0.13923
Local -1638.02869 -1995.44709 -1341.62887 300.03771 292.06808 -21.05694
n-local -33.61737 -23.27136 -25.26013 2.05881 -0.32679 1.36345
augment 12.85592 12.04486 12.50059 0.66212 0.59550 1.35840
Kinetic 1182.51126 1166.82471 1173.48431 12.13384 -0.91651 1.54073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3701765 -11.2843766 8.8882126 -4.3374414 4.7432339 -20.5678640
in kB 0.4434880 -3.6524389 2.8768672 -1.4039092 1.5352529 -6.6572455
external PRESSURE = -0.1106945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.283E+01 -.829E+00 0.165E+02 -.290E+01 0.681E+00 -.168E+02 0.113E+00 0.205E+00 0.344E+00 -.359E-03 0.138E-02 0.888E-03
0.107E+02 -.753E+02 0.603E+02 -.111E+02 0.678E+02 -.555E+02 0.794E+00 0.939E+01 -.562E+01 0.602E-03 0.934E-03 -.519E-03
-.256E+01 0.249E+02 0.588E+01 0.281E+01 -.266E+02 -.580E+01 -.318E+00 0.186E+01 -.962E-01 -.368E-03 -.176E-02 0.164E-02
0.197E+02 -.152E+02 0.597E+01 -.294E+02 0.280E+02 -.107E+02 0.101E+02 -.134E+02 0.499E+01 0.147E-02 0.989E-03 -.154E-03
-.882E+01 -.119E+02 0.622E+00 0.101E+02 0.140E+02 -.213E+00 -.179E+01 -.352E+01 -.742E+00 0.126E-02 -.672E-03 0.209E-03
0.212E+02 -.382E+02 0.203E+02 -.222E+02 0.546E+02 -.262E+02 0.119E+01 -.162E+02 0.638E+01 0.849E-02 -.229E-02 0.924E-02
0.164E+02 -.127E+02 0.171E+02 -.326E+02 0.169E+02 -.245E+02 0.158E+02 -.382E+01 0.688E+01 -.959E-03 0.117E-03 0.378E-03
-.274E+00 -.511E+01 0.352E+02 0.583E+01 0.181E+02 -.544E+02 -.322E+01 -.603E+01 0.133E+02 0.117E-02 -.672E-03 -.871E-04
-.176E+02 0.262E+01 -.614E+01 0.331E+02 -.350E+01 -.237E+01 -.155E+02 0.903E+00 0.855E+01 -.123E-02 -.543E-04 -.536E-03
0.161E+02 0.542E+02 -.466E+02 -.165E+02 -.587E+02 0.503E+02 0.579E+00 0.273E+01 -.255E+01 0.396E-03 0.130E-05 0.184E-03
-.907E+02 -.893E+01 0.886E+02 0.155E+03 -.211E+02 -.159E+03 -.342E+02 0.148E+02 0.358E+02 -.111E-02 0.521E-02 -.302E-02
-.114E+02 0.761E+02 -.404E+02 0.117E+02 -.772E+02 0.408E+02 -.243E+00 0.200E+01 -.925E+00 -.116E-02 -.166E-02 -.574E-03
0.182E+01 -.427E+01 -.172E+01 -.506E+01 0.557E+01 0.347E+01 0.455E+01 -.173E+01 -.226E+01 -.390E-02 0.704E-02 0.429E-02
-.107E+02 -.106E+02 -.417E+02 0.119E+02 0.104E+02 0.428E+02 -.160E+01 0.276E+00 -.164E+01 0.292E-02 0.180E-02 0.123E-04
0.334E+02 -.142E+01 -.209E+02 -.379E+02 0.168E+01 0.234E+02 0.452E+01 -.291E+00 -.250E+01 -.203E-02 0.387E-04 0.764E-03
-.328E+01 -.147E+01 -.358E+01 0.324E+01 0.143E+01 0.356E+01 0.129E-01 0.172E-01 0.151E-01 -.151E-02 -.109E-02 -.617E-03
0.131E+01 0.124E+01 -.985E+00 -.135E+01 -.127E+01 0.988E+00 0.865E-02 0.168E-01 0.236E-01 0.493E-04 -.249E-03 -.281E-03
-.468E+01 0.139E+00 -.481E+01 0.351E+01 0.502E+00 0.420E+01 -.183E+00 0.137E+00 -.118E+00 0.226E-03 0.369E-04 0.141E-03
0.232E+02 -.146E+02 -.439E+01 -.371E+02 0.220E+02 0.797E+01 0.636E+01 -.355E+01 -.168E+01 -.118E-03 0.932E-03 0.522E-03
0.675E+02 -.421E+02 -.787E+02 -.112E+03 0.633E+02 0.129E+03 0.138E+02 -.650E+01 -.154E+02 -.365E-03 0.103E-02 -.410E-03
-.247E+01 -.546E+01 -.242E+01 0.248E+01 0.543E+01 0.242E+01 -.822E-02 0.142E-01 -.453E-02 -.227E-03 0.329E-03 -.128E-03
0.132E+02 0.354E+02 -.307E+02 -.174E+02 -.468E+02 0.431E+02 0.214E+01 0.611E+01 -.611E+01 0.242E-03 -.120E-03 0.776E-04
-.188E+02 0.227E+01 0.632E+01 0.327E+02 -.944E+01 -.980E+01 -.644E+01 0.309E+01 0.157E+01 -.241E-04 0.114E-02 0.474E-03
0.528E+01 0.691E+01 -.181E+01 -.518E+01 -.678E+01 0.186E+01 -.399E-01 -.128E-01 -.215E-01 0.111E-02 0.221E-02 0.633E-03
-.316E+02 0.136E+02 -.182E+02 0.364E+02 -.154E+02 0.208E+02 -.431E+01 0.205E+01 -.265E+01 -.125E-03 0.231E-04 0.131E-03
0.560E+01 0.364E+02 -.646E+01 -.529E+01 -.422E+02 0.834E+01 -.287E+00 0.539E+01 -.175E+01 0.288E-02 0.410E-04 0.297E-02
0.106E+01 -.789E+00 0.850E+01 -.289E+01 0.137E+01 -.821E+01 0.122E+01 -.204E+00 0.225E+00 -.106E-02 0.749E-03 0.331E-03
0.297E+00 -.455E+01 0.519E+01 -.245E+00 0.396E+01 -.474E+01 0.181E-01 -.819E-01 0.649E-01 -.228E-03 -.218E-03 0.257E-04
0.897E+00 0.576E+00 0.154E+01 -.914E+00 -.564E+00 -.153E+01 0.463E-02 0.824E-02 0.128E-01 0.112E-04 0.145E-03 0.123E-03
-.758E+00 -.899E+01 -.424E+01 0.166E+01 0.799E+01 0.458E+01 0.138E+00 -.167E+00 -.237E-01 0.316E-03 0.219E-03 0.118E-03
0.457E+01 0.807E+00 0.748E+00 -.454E+01 -.794E+00 -.685E+00 0.277E-01 0.289E-02 -.116E-01 0.499E-03 0.285E-03 -.102E-03
-.151E+01 -.162E+01 0.577E+01 0.170E+01 0.128E+01 -.545E+01 0.220E-01 -.327E-01 0.263E-01 0.425E-05 -.572E-03 0.609E-03
-.125E+01 -.129E+01 0.403E+01 0.127E+01 0.125E+01 -.399E+01 -.688E-02 0.131E-01 0.200E-01 0.332E-03 -.147E-03 -.255E-03
0.597E+01 -.374E+01 -.351E+01 -.583E+01 0.369E+01 0.332E+01 0.235E-02 -.145E-01 -.381E-01 0.195E-02 -.341E-03 -.247E-03
-.303E+01 -.468E+01 0.601E+01 0.289E+01 0.493E+01 -.614E+01 -.492E-01 0.373E-01 -.862E-01 -.382E-03 -.323E-04 0.188E-02
-.882E+01 -.832E+00 -.595E+01 0.110E+02 -.575E+00 0.781E+01 -.226E+01 0.133E+01 -.217E+01 -.712E-03 0.595E-03 -.126E-03
-.177E+01 -.759E+01 0.135E+02 0.516E+00 0.864E+01 -.153E+02 0.816E+00 -.108E+01 0.198E+01 -.775E-03 0.559E-03 0.981E-04
-.200E+02 0.295E+02 -.111E+02 0.223E+02 -.326E+02 0.123E+02 -.275E+01 0.368E+01 -.142E+01 0.153E-02 -.132E-02 0.571E-03
-----------------------------------------------------------------------------------------------
0.110E+02 0.252E+01 -.324E+02 -.675E-13 0.284E-13 0.604E-13 -.110E+02 -.253E+01 0.323E+02 0.883E-02 0.146E-01 0.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.033986 0.058588 0.110480
20.97881 3.31321 7.09300 0.347594 1.863036 -0.877098
8.30031 2.09786 10.58639 -0.068871 0.151184 -0.013967
21.91346 7.88123 1.21412 0.460128 -0.598541 0.219962
1.51798 14.16436 7.03262 -0.515316 -1.369691 -0.333860
4.33676 12.09604 12.13276 0.261408 0.234451 0.558156
14.90552 11.93775 9.10893 -0.468628 0.445947 -0.506762
0.95938 11.46236 6.19777 2.343010 6.965944 -5.869993
11.70002 4.88503 3.07939 -0.048319 0.024572 0.036473
20.95925 1.99456 8.09827 0.181437 -1.726605 1.199376
15.17243 5.41775 13.43033 30.605933 -15.257912 -34.694132
14.85167 3.13175 -0.04961 0.071244 0.853332 -0.554043
9.27245 8.17763 12.28946 1.303711 -0.429366 -0.504411
6.44015 11.24770 14.81528 -0.441093 0.079818 -0.509162
10.70090 4.95052 3.63505 0.061260 -0.032613 -0.061365
9.88833 13.80522 1.04164 -0.025429 -0.017437 -0.010581
6.03197 3.78517 2.17850 -0.033414 -0.007521 0.025432
2.21734 3.83580 10.03867 -1.354614 0.776691 -0.732263
7.84535 4.37947 10.76671 -7.499398 3.836019 1.909739
14.73855 5.62464 13.91533 -31.018489 14.694433 35.202279
16.70097 9.47219 14.67327 -0.007567 -0.021736 -0.008146
0.73179 10.82032 6.86215 -2.014868 -5.293288 6.226048
8.36901 4.09959 10.63394 7.543598 -4.077696 -1.914358
5.24505 7.69283 13.56864 0.056772 0.120803 0.028019
15.80801 11.52580 9.65081 0.419029 0.198191 -0.029778
4.38068 11.02364 12.46079 0.026649 -0.383583 0.123769
11.50317 7.37408 11.83781 -0.618293 0.374885 0.511805
15.15964 14.38326 7.30124 0.069711 -0.662996 0.523127
17.89558 8.95078 6.57361 -0.012295 0.020324 0.017498
0.49230 4.72704 9.10855 1.040491 -1.172546 0.314392
0.54261 9.68723 12.03769 0.057532 0.016559 0.051630
7.08448 13.54421 9.04669 0.212848 -0.380174 0.349066
2.29623 2.01785 3.80188 0.005029 -0.023006 0.060697
2.34747 12.62097 0.41085 0.150766 -0.065805 -0.226526
8.16248 11.09939 10.62540 -0.187722 0.287624 -0.215879
13.12901 6.84232 12.57003 -0.038403 -0.076698 -0.308459
12.56194 7.17321 12.02481 -0.438527 -0.031063 0.178889
0.58579 6.98258 1.56302 -0.460890 0.625880 -0.276055
-----------------------------------------------------------------------------------
total drift: -0.010047 0.001905 0.007440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.8904397603 eV
energy without entropy= -59.9056221261 energy(sigma->0) = -60.56216722
d Force =-0.1177956E+02[-0.266E+02, 0.301E+01] d Energy =-0.5643559E+01-0.614E+01
d Force =-0.8817487E+02[-0.125E+03,-0.518E+02] d Ewald =-0.8116146E+02-0.701E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.247E+03 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.7963
eigenvalue spectrum of G is 26.3554 16.8536 4.8158 4.8158 0.0008 0.4455 0.4455 0.6377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.9044572E+01 (-0.9321034E+02)
number of electron 88.0000029 magnetization
augmentation part 1.5445423 magnetization
free energy = -0.699350036272E+02 energy without entropy= -0.693481963661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) :-0.1127007E+03 (-0.7115068E+02)
number of electron 88.0000002 magnetization
augmentation part 0.8304176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3202
0.3202
free energy = -0.182635743849E+03 energy without entropy= -0.182610094581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7037846E+02 (-0.8131769E+01)
number of electron 88.0000022 magnetization
augmentation part 3.2070816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2952
0.2952 0.2952
free energy = -0.112257279673E+03 energy without entropy= -0.112122060882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2655519E+02 (-0.1201716E+02)
number of electron 88.0000024 magnetization
augmentation part 3.2715630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2422
0.2477 0.2395 0.2395
free energy = -0.857020912180E+02 energy without entropy= -0.857201063535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4041543E+01 (-0.3651359E+01)
number of electron 88.0000042 magnetization
augmentation part 1.8659034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
0.2669 0.2669 0.1958 0.0903
free energy = -0.816605479714E+02 energy without entropy= -0.813958086906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4088126E+01 (-0.1822515E+01)
number of electron 88.0000027 magnetization
augmentation part 2.4498465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2051
0.2904 0.2904 0.1857 0.1857 0.0733
free energy = -0.775724217217E+02 energy without entropy= -0.772056993085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4208968E+00 (-0.1479942E+01)
number of electron 88.0000024 magnetization
augmentation part 2.2125339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
0.3608 0.3608 0.1883 0.1883 0.0640 0.0640
free energy = -0.771515249396E+02 energy without entropy= -0.767829908852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3295769E+01 (-0.2772938E+01)
number of electron 88.0000034 magnetization
augmentation part 2.9360829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2146
0.4182 0.4182 0.2223 0.2223 0.0842 0.0842 0.0531
free energy = -0.738557558909E+02 energy without entropy= -0.737769379782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1714221E+01 (-0.1443129E+01)
number of electron 88.0000015 magnetization
augmentation part 1.4286207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
0.4457 0.4457 0.2136 0.2136 0.0804 0.0804 0.0792 0.0401
free energy = -0.721415344173E+02 energy without entropy= -0.719790093041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2771802E+01 (-0.2196768E+00)
number of electron 88.0000009 magnetization
augmentation part 1.9133977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1857
0.4469 0.4469 0.1995 0.1995 0.1026 0.1026 0.0640 0.0640 0.0451
free energy = -0.693697321529E+02 energy without entropy= -0.688898477786E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2996445E+00 (-0.1431511E+00)
number of electron 88.0000025 magnetization
augmentation part 2.0714845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.4931 0.4931 0.2237 0.2009 0.2009 0.1350 0.0762 0.0762 0.0701 0.0410
free energy = -0.690700876573E+02 energy without entropy= -0.686395064085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6997259E+00 (-0.2417164E+00)
number of electron 88.0000024 magnetization
augmentation part 1.5433113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2165
0.5558 0.5558 0.2328 0.2328 0.2300 0.2300 0.1027 0.0685 0.0685 0.0615
0.0426
free energy = -0.683703617782E+02 energy without entropy= -0.677222999216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5359812E+00 (-0.8033987E+00)
number of electron 88.0000025 magnetization
augmentation part 1.4912387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2156
0.5840 0.5840 0.2938 0.2938 0.2097 0.2097 0.1113 0.0714 0.0714 0.0601
0.0560 0.0416
free energy = -0.678343805969E+02 energy without entropy= -0.671969972411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1428457E+00 (-0.6529327E+00)
number of electron 88.0000037 magnetization
augmentation part 2.1231918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
0.6533 0.6533 0.3400 0.3400 0.2246 0.2246 0.1313 0.0985 0.0657 0.0657
0.0661 0.0434 0.0360
free energy = -0.676915348514E+02 energy without entropy= -0.672073967717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2462771E+00 (-0.6628418E+00)
number of electron 88.0000024 magnetization
augmentation part 2.7743583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2342
0.7535 0.7535 0.3388 0.3388 0.2194 0.2194 0.1863 0.1245 0.0720 0.0720
0.0612 0.0612 0.0430 0.0358
free energy = -0.679378119485E+02 energy without entropy= -0.679392618393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1933091E+01 (-0.4017424E+00)
number of electron 88.0000021 magnetization
augmentation part 2.2575649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2474
0.8547 0.8547 0.3458 0.3458 0.2876 0.2014 0.2014 0.1743 0.1002 0.0692
0.0692 0.0640 0.0640 0.0431 0.0364
free energy = -0.660047212606E+02 energy without entropy= -0.655092878835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4875966E+00 (-0.3098742E+00)
number of electron 88.0000022 magnetization
augmentation part 1.7942859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
0.8782 0.8782 0.3443 0.3443 0.2382 0.2382 0.2225 0.2225 0.1049 0.0780
0.0685 0.0685 0.0610 0.0610 0.0431 0.0363
free energy = -0.655171246614E+02 energy without entropy= -0.648317053362E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5444900E+00 (-0.1400359E+00)
number of electron 88.0000025 magnetization
augmentation part 1.8642815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2356
0.8837 0.8837 0.3366 0.3366 0.2683 0.2683 0.2053 0.2053 0.1185 0.0800
0.0800 0.0675 0.0675 0.0624 0.0624 0.0431 0.0363
free energy = -0.649726346831E+02 energy without entropy= -0.641862538399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8447990E-01 (-0.7075295E-01)
number of electron 88.0000029 magnetization
augmentation part 2.2334017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
0.9106 0.9106 0.3873 0.3873 0.3281 0.3281 0.2197 0.2197 0.1526 0.1087
0.0846 0.0707 0.0707 0.0614 0.0614 0.0606 0.0430 0.0363
free energy = -0.648881547812E+02 energy without entropy= -0.640784660238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6351524E-01 (-0.1583044E+00)
number of electron 88.0000037 magnetization
augmentation part 2.2590996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2623
1.0188 1.0188 0.4916 0.4916 0.3057 0.3057 0.2387 0.2387 0.1963 0.1178
0.0999 0.0730 0.0730 0.0631 0.0631 0.0363 0.0430 0.0569 0.0518
free energy = -0.648246395448E+02 energy without entropy= -0.642444898878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1697500E+00 (-0.1919651E+00)
number of electron 88.0000025 magnetization
augmentation part 2.0881303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
1.0408 1.0408 0.4952 0.4952 0.3453 0.2692 0.2692 0.2246 0.2246 0.1185
0.0980 0.0980 0.0707 0.0707 0.0622 0.0622 0.0363 0.0430 0.0527 0.0527
free energy = -0.646548895121E+02 energy without entropy= -0.637758541334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2578262E+00 (-0.1276024E+00)
number of electron 88.0000029 magnetization
augmentation part 1.9989142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
1.0573 1.0573 0.5072 0.5072 0.4046 0.2571 0.2571 0.2349 0.2349 0.2255
0.1170 0.0999 0.0703 0.0703 0.0754 0.0597 0.0597 0.0363 0.0430 0.0538
0.0538
free energy = -0.643970633293E+02 energy without entropy= -0.635963937192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1433571E+00 (-0.1835557E+00)
number of electron 88.0000022 magnetization
augmentation part 1.7904070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2578
1.0739 1.0739 0.5128 0.5128 0.3679 0.3679 0.2649 0.2649 0.2141 0.2141
0.1166 0.0915 0.0915 0.0717 0.0717 0.0619 0.0619 0.0575 0.0363 0.0430
0.0500 0.0500
free energy = -0.645404204137E+02 energy without entropy= -0.636370363165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 24) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1853159E+00 (-0.9964548E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9953341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2643
1.0915 1.0915 0.5386 0.5386 0.3943 0.3943 0.3161 0.3161 0.2107 0.2107
0.1839 0.1090 0.1090 0.0713 0.0713 0.0695 0.0621 0.0621 0.0363 0.0430
0.0541 0.0541 0.0504
free energy = -0.643551045336E+02 energy without entropy= -0.634400009189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2414599E-01 (-0.7315782E-01)
number of electron 88.0000030 magnetization
augmentation part 2.0108161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2785
1.1387 1.1387 0.6505 0.6505 0.4797 0.4797 0.2929 0.2929 0.2244 0.2244
0.2282 0.1144 0.0982 0.0982 0.0707 0.0707 0.0721 0.0610 0.0610 0.0363
0.0430 0.0532 0.0532 0.0502
free energy = -0.643309585471E+02 energy without entropy= -0.634678897458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1401047E+00 (-0.8436587E-01)
number of electron 88.0000031 magnetization
augmentation part 1.7663784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2829
1.1502 1.1502 0.7326 0.7326 0.5243 0.5243 0.2891 0.2891 0.2689 0.2186
0.2186 0.1273 0.1032 0.1032 0.0712 0.0712 0.0757 0.0615 0.0615 0.0641
0.0363 0.0430 0.0530 0.0530 0.0492
free energy = -0.644710632108E+02 energy without entropy= -0.635216377326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.7080680E-01 (-0.1315665E+00)
number of electron 88.0000028 magnetization
augmentation part 1.9110017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2824
1.1578 1.1578 0.6534 0.6534 0.6084 0.4987 0.4987 0.2831 0.2831 0.2090
0.2090 0.1406 0.1406 0.1073 0.1073 0.0710 0.0710 0.0764 0.0612 0.0612
0.0363 0.0430 0.0578 0.0535 0.0535 0.0495
free energy = -0.644002564126E+02 energy without entropy= -0.636075520098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2172278E-01 (-0.9278342E-01)
number of electron 88.0000025 magnetization
augmentation part 1.7191346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
1.1081 1.1081 0.8609 0.5886 0.5886 0.5455 0.5455 0.2935 0.2935 0.2151
0.2151 0.1955 0.1460 0.1276 0.1027 0.0919 0.0709 0.0709 0.0732 0.0611
0.0611 0.0363 0.0430 0.0577 0.0531 0.0531 0.0494
free energy = -0.643785336344E+02 energy without entropy= -0.634579306065E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1081799E-02 (-0.7659696E-01)
number of electron 88.0000027 magnetization
augmentation part 1.6469919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3006
1.3749 1.1401 1.1401 0.6536 0.5699 0.5699 0.3875 0.3875 0.2933 0.2933
0.2108 0.2108 0.1441 0.1441 0.1015 0.1015 0.0709 0.0709 0.0755 0.0363
0.0615 0.0615 0.0430 0.0608 0.0566 0.0534 0.0534 0.0493
free energy = -0.643796154336E+02 energy without entropy= -0.634425310110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2184568E+00 (-0.1659204E+00)
number of electron 88.0000028 magnetization
augmentation part 1.7637297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2903
1.3752 1.1433 1.1433 0.6248 0.5728 0.5728 0.3937 0.3937 0.2930 0.2930
0.2108 0.2108 0.1442 0.1442 0.1015 0.1015 0.0709 0.0709 0.0755 0.0363
0.0615 0.0615 0.0430 0.0607 0.0565 0.0534 0.0534 0.0493 0.0058
free energy = -0.645980722472E+02 energy without entropy= -0.637497728508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2357860E+00 (-0.1459364E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8619934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.3523 1.2046 1.2046 0.9608 0.5445 0.5445 0.3633 0.3633 0.3094 0.3094
0.2113 0.2113 0.2075 0.1429 0.1133 0.1014 0.1014 0.1044 0.0774 0.0709
0.0709 0.0363 0.0612 0.0612 0.0430 0.0588 0.0588 0.0531 0.0531 0.0493
free energy = -0.643622862634E+02 energy without entropy= -0.634852206306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2450624E-01 (-0.1366869E+00)
number of electron 88.0000027 magnetization
augmentation part 1.7083967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
1.6799 1.1899 1.1899 1.0531 0.5557 0.5557 0.3437 0.3437 0.3075 0.3075
0.2489 0.2103 0.2103 0.1559 0.1141 0.0950 0.0950 0.0950 0.0835 0.0709
0.0709 0.0762 0.0363 0.0612 0.0612 0.0430 0.0582 0.0582 0.0531 0.0531
0.0492
free energy = -0.643377800212E+02 energy without entropy= -0.634788960881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2907152E-01 (-0.4332093E-01)
number of electron 88.0000026 magnetization
augmentation part 1.6697220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
1.8993 1.1735 1.1735 0.9722 0.5757 0.5757 0.4175 0.4175 0.3369 0.2981
0.2981 0.2116 0.2116 0.1758 0.1334 0.1105 0.1105 0.0973 0.0973 0.0786
0.0710 0.0710 0.0363 0.0430 0.0612 0.0612 0.0668 0.0492 0.0531 0.0531
0.0579 0.0579
free energy = -0.643668515393E+02 energy without entropy= -0.634586380220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4626533E-01 (-0.6534546E-01)
number of electron 88.0000029 magnetization
augmentation part 2.0267424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
2.0879 1.1437 1.1437 1.0442 0.6062 0.6062 0.4412 0.4412 0.3314 0.2978
0.2978 0.2123 0.2123 0.2140 0.1360 0.1360 0.1010 0.1010 0.0898 0.0898
0.0709 0.0709 0.0769 0.0363 0.0430 0.0612 0.0612 0.0649 0.0492 0.0530
0.0530 0.0575 0.0575
free energy = -0.643205862053E+02 energy without entropy= -0.634133921371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 35) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2420652E-01 (-0.2439856E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9092516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
2.2344 1.1364 1.1364 1.0631 0.6394 0.6394 0.4518 0.4518 0.3211 0.3211
0.2958 0.2958 0.2111 0.2111 0.1615 0.1421 0.1062 0.1062 0.0980 0.0980
0.0777 0.0710 0.0710 0.0363 0.0430 0.0680 0.0612 0.0612 0.0492 0.0531
0.0531 0.0579 0.0579 0.0575
free energy = -0.642963796828E+02 energy without entropy= -0.633373829119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 36) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) :-0.8067633E-01 (-0.4102477E-01)
number of electron 88.0000023 magnetization
augmentation part 1.6317376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3216
2.2649 1.1436 1.1436 1.0776 0.6581 0.6581 0.4755 0.4755 0.3380 0.3380
0.3031 0.3031 0.2118 0.2118 0.1745 0.1391 0.1115 0.1115 0.1009 0.1009
0.0820 0.0820 0.0708 0.0708 0.0759 0.0363 0.0430 0.0613 0.0613 0.0633
0.0492 0.0531 0.0531 0.0571 0.0571
free energy = -0.643770560129E+02 energy without entropy= -0.634555270011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 37) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.5302669E-01 (-0.9290946E-03)
number of electron 88.0000024 magnetization
augmentation part 1.6379373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
2.3000 1.1722 1.1722 1.1248 0.7298 0.7298 0.5632 0.5632 0.3969 0.3969
0.3272 0.2937 0.2937 0.2117 0.2117 0.2088 0.1435 0.1435 0.1087 0.1087
0.0928 0.0928 0.0800 0.0709 0.0709 0.0363 0.0728 0.0430 0.0612 0.0612
0.0623 0.0492 0.0531 0.0531 0.0571 0.0571
free energy = -0.643240293220E+02 energy without entropy= -0.633813337888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6435840E-01 (-0.1459363E-01)
number of electron 88.0000026 magnetization
augmentation part 1.7179592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3466
2.2450 1.5069 1.1546 1.1546 0.7214 0.7214 0.5855 0.5855 0.4272 0.4053
0.4053 0.2935 0.2935 0.2118 0.2118 0.2190 0.1599 0.1474 0.1413 0.1092
0.1092 0.0928 0.0928 0.0802 0.0709 0.0709 0.0363 0.0729 0.0430 0.0612
0.0612 0.0623 0.0492 0.0531 0.0531 0.0571 0.0571
free energy = -0.642596709222E+02 energy without entropy= -0.632956305766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 39) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1894646E-01 (-0.2518842E-02)
number of electron 88.0000027 magnetization
augmentation part 1.7847987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
2.3601 1.9373 1.1527 1.1527 0.8992 0.6019 0.6019 0.5466 0.5466 0.3935
0.3935 0.2942 0.2942 0.2806 0.2806 0.2117 0.2117 0.1763 0.1418 0.1418
0.1092 0.1092 0.0928 0.0928 0.0802 0.0709 0.0709 0.0363 0.0729 0.0430
0.0612 0.0612 0.0492 0.0531 0.0531 0.0623 0.0571 0.0571
free energy = -0.642786173798E+02 energy without entropy= -0.633031667149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 40) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2084049E-01 (-0.1129366E-02)
number of electron 88.0000027 magnetization
augmentation part 1.7768349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
2.4713 2.0675 1.1474 1.1474 0.9889 0.6162 0.6162 0.5238 0.5238 0.3990
0.3990 0.3280 0.3280 0.2938 0.2938 0.2117 0.2117 0.2150 0.1589 0.1448
0.1448 0.1092 0.1092 0.0928 0.0928 0.0802 0.0709 0.0709 0.0363 0.0729
0.0430 0.0612 0.0612 0.0492 0.0531 0.0531 0.0623 0.0571 0.0571
free energy = -0.642994578681E+02 energy without entropy= -0.633028518123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2703134E-04 (-0.1029316E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8545411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
2.4551 1.4038 1.1468 1.1468 1.1659 0.6063 0.6063 0.5212 0.5212 0.5317
0.4195 0.4195 0.3662 0.2945 0.2945 0.2718 0.2118 0.2118 0.2243 0.1694
0.1429 0.1429 0.1092 0.1092 0.0928 0.0928 0.0802 0.0709 0.0709 0.0363
0.0729 0.0430 0.0612 0.0612 0.0492 0.0531 0.0531 0.0623 0.0571 0.0571
free energy = -0.642994308368E+02 energy without entropy= -0.633170841727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4984293E-02 (-0.4007613E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8367904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3637
2.4428 1.1445 1.1445 1.1675 1.1675 0.8547 0.6370 0.6370 0.5673 0.5673
0.4040 0.4040 0.3403 0.3403 0.2944 0.2944 0.2118 0.2118 0.2300 0.1799
0.1495 0.1444 0.1444 0.1092 0.1092 0.0928 0.0928 0.0802 0.0709 0.0709
0.0363 0.0729 0.0430 0.0612 0.0612 0.0492 0.0531 0.0531 0.0623 0.0571
0.0571
free energy = -0.643044151300E+02 energy without entropy= -0.633272025233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 43) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4132432E-02 (-0.1466344E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8288553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
2.4844 1.4574 1.4574 1.1401 1.1401 0.8939 0.6874 0.6874 0.5921 0.5921
0.4060 0.4060 0.4064 0.4064 0.2946 0.2946 0.2834 0.2118 0.2118 0.2270
0.1627 0.1627 0.1428 0.1428 0.1092 0.1092 0.0928 0.0928 0.0802 0.0709
0.0709 0.0363 0.0729 0.0430 0.0612 0.0612 0.0492 0.0531 0.0531 0.0623
0.0571 0.0571
free energy = -0.643002826981E+02 energy without entropy= -0.633207848861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1641417E-03 (-0.5742593E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8788562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
2.4913 1.5989 1.5989 1.1434 1.1434 0.7376 0.7376 0.5969 0.5969 0.5754
0.5754 0.5505 0.4084 0.4084 0.2945 0.2945 0.3227 0.2118 0.2118 0.2391
0.2295 0.1671 0.1553 0.1430 0.1430 0.1092 0.1092 0.0928 0.0928 0.0802
0.0709 0.0709 0.0363 0.0729 0.0430 0.0612 0.0612 0.0492 0.0531 0.0531
0.0623 0.0571 0.0571
free energy = -0.643001185563E+02 energy without entropy= -0.633309230773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 45) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7739575E-03 (-0.1521568E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8630135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3948
2.5011 1.6462 1.6462 1.1463 1.1463 0.8455 0.8455 0.5999 0.5999 0.5810
0.5051 0.5051 0.4083 0.4083 0.3419 0.2946 0.2946 0.2827 0.2827 0.2118
0.2118 0.2249 0.1657 0.1570 0.1429 0.1429 0.1092 0.1092 0.0928 0.0928
0.0802 0.0709 0.0709 0.0363 0.0729 0.0430 0.0612 0.0612 0.0492 0.0531
0.0531 0.0623 0.0571 0.0571
free energy = -0.643008925138E+02 energy without entropy= -0.633213539180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1677583E-02 (-0.1572290E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8756421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3768
2.0446 1.6864 1.6864 1.1183 1.1183 0.7524 0.7524 0.5593 0.5593 0.5026
0.5026 0.4104 0.3707 0.3707 0.3269 0.2636 0.1766 0.1766 0.1756 0.1560
0.1395 0.1395 0.1163 0.1163 0.0124 0.0204 0.0387 0.0397 0.0752 0.0752
0.0748 0.0526 0.0526 0.0488 0.0559 0.0559 0.0572 0.0629 0.0629 0.0675
free energy = -0.643025700968E+02 energy without entropy= -0.633249858100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 47) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) :-0.8307458E-03 (-0.1332469E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8828961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
2.0419 2.0419 1.2735 1.2735 1.1869 1.1869 0.6879 0.6879 0.5652 0.5652
0.4520 0.4520 0.4386 0.4068 0.3236 0.3236 0.2716 0.2716 0.1495 0.1495
0.1558 0.1330 0.1330 0.1128 0.1128 0.0160 0.0208 0.0354 0.0407 0.0788
0.0788 0.0525 0.0525 0.0488 0.0550 0.0550 0.0573 0.0629 0.0629 0.0717
0.0673
free energy = -0.643034008426E+02 energy without entropy= -0.633320176093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 48) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1608305E-03 (-0.2648841E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8805607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4044
2.1626 1.8765 1.8765 1.1751 1.1751 0.7579 0.7579 0.7137 0.7137 0.5679
0.5679 0.4769 0.4769 0.3938 0.3659 0.3110 0.3110 0.2524 0.2524 0.1557
0.1453 0.1453 0.1357 0.1235 0.1235 0.1111 0.0170 0.0209 0.0349 0.0405
0.0795 0.0795 0.0527 0.0527 0.0487 0.0549 0.0549 0.0722 0.0573 0.0637
0.0637 0.0672
free energy = -0.643035616731E+02 energy without entropy= -0.633332944250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 49) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1078419E-03 (-0.2676123E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8733761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4311
2.4025 2.0957 2.0957 1.1710 1.1710 1.1172 0.8412 0.8412 0.5552 0.5552
0.5115 0.5115 0.5176 0.3408 0.3408 0.3856 0.3856 0.3836 0.2634 0.2483
0.1493 0.1493 0.1557 0.1359 0.1244 0.1244 0.0156 0.0201 0.1112 0.0354
0.0403 0.0523 0.0523 0.0781 0.0732 0.0732 0.0488 0.0563 0.0563 0.0629
0.0629 0.0672 0.0572
free energy = -0.643036695151E+02 energy without entropy= -0.633307012000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 50) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5521383E-03 (-0.1037214E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8733664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4626
2.6571 2.6571 2.4932 1.2090 1.2090 1.0299 0.8699 0.8699 0.5997 0.5997
0.5075 0.5075 0.5255 0.5255 0.4280 0.3505 0.3505 0.3756 0.2674 0.2674
0.2459 0.1761 0.1491 0.1491 0.1560 0.1254 0.0153 0.0187 0.1062 0.0987
0.0822 0.0391 0.0374 0.0750 0.0520 0.0520 0.0488 0.0702 0.0573 0.0573
0.0593 0.0593 0.0571 0.0677
free energy = -0.643042216534E+02 energy without entropy= -0.633324478846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 51) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1168405E-03 (-0.1143458E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8720572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
2.5074 2.2298 2.2298 1.4855 1.0597 1.0597 0.6371 0.6371 0.5653 0.5653
0.5167 0.3968 0.3968 0.4668 0.3096 0.3096 0.3245 0.2716 0.1946 0.1946
0.1582 0.1409 0.0979 0.0137 0.0193 0.0211 0.0884 0.0351 0.0351 0.0787
0.0431 0.0507 0.0507 0.0686 0.0686 0.0540 0.0540 0.0633 0.0633 0.0596
free energy = -0.643043384939E+02 energy without entropy= -0.633340974448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 52) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.2665151E-03 (-0.6667653E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8741557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
2.5022 2.5022 2.4469 1.4841 1.0568 1.0568 0.7050 0.7050 0.6379 0.6379
0.5616 0.4007 0.4007 0.3899 0.3420 0.3420 0.3283 0.2667 0.1965 0.1965
0.1878 0.1584 0.1451 0.1171 0.0898 0.0142 0.0192 0.0205 0.0359 0.0359
0.0762 0.0438 0.0508 0.0508 0.0723 0.0542 0.0542 0.0666 0.0651 0.0593
0.0609
free energy = -0.643046050090E+02 energy without entropy= -0.633352369889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 53) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.3891395E-04 (-0.4946054E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8711729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4751
2.4573 2.4573 2.5519 2.0921 1.0696 1.0696 0.6929 0.6929 0.6649 0.6649
0.5919 0.5919 0.4346 0.4346 0.4139 0.3536 0.3536 0.2777 0.2574 0.2243
0.1635 0.1635 0.1584 0.1452 0.1143 0.0138 0.0189 0.0207 0.0901 0.0361
0.0361 0.0411 0.0736 0.0687 0.0687 0.0658 0.0551 0.0551 0.0485 0.0593
0.0545 0.0574
free energy = -0.643045660951E+02 energy without entropy= -0.633343438584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 54) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1413797E-03 (-0.1489692E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8706247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
2.5069 2.5069 2.4280 2.2085 1.0696 1.0696 0.9943 0.6833 0.6833 0.5856
0.5856 0.5621 0.5621 0.4310 0.4310 0.3603 0.3603 0.3679 0.2674 0.2253
0.2253 0.1765 0.1765 0.1570 0.1380 0.1109 0.0139 0.0183 0.0217 0.0911
0.0368 0.0368 0.0742 0.0742 0.0423 0.0525 0.0525 0.0658 0.0658 0.0503
0.0534 0.0591 0.0606
free energy = -0.643047074748E+02 energy without entropy= -0.633340610004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 55) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5382115E-04 (-0.3952596E-06)
number of electron 88.0000028 magnetization
augmentation part 1.8708009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
2.5178 2.5178 2.4721 2.4721 1.0415 1.0415 0.9181 0.9181 0.6681 0.6681
0.6064 0.6064 0.5443 0.5443 0.4309 0.4309 0.3937 0.3419 0.3419 0.2721
0.2465 0.2241 0.1648 0.1648 0.1585 0.1424 0.1162 0.0141 0.0182 0.0222
0.0915 0.0369 0.0369 0.0423 0.0522 0.0522 0.0732 0.0697 0.0674 0.0674
0.0495 0.0539 0.0594 0.0592
free energy = -0.643047612959E+02 energy without entropy= -0.633345390389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 56) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4023544E-04 (-0.4474001E-06)
number of electron 88.0000028 magnetization
augmentation part 1.8715442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4463
2.3988 2.0388 2.0388 1.3787 1.3787 0.9581 0.9581 0.8349 0.5370 0.5370
0.5388 0.5388 0.4813 0.3845 0.3579 0.2909 0.2909 0.2355 0.1803 0.1803
0.1572 0.1489 0.1098 0.1098 0.0143 0.0182 0.0227 0.0849 0.0308 0.0392
0.0417 0.0417 0.0445 0.0713 0.0713 0.0651 0.0651 0.0647 0.0579 0.0542
free energy = -0.643048015314E+02 energy without entropy= -0.633347509238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 57) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1275177E-04 (-0.1448275E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8698427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4657
2.5130 2.5130 1.8206 1.5952 1.5952 0.8859 0.8859 0.8181 0.5835 0.5835
0.6076 0.6076 0.4525 0.4525 0.3661 0.3661 0.2851 0.2851 0.2667 0.1910
0.1567 0.1534 0.1344 0.1016 0.1016 0.0142 0.0178 0.0843 0.0234 0.0270
0.0386 0.0386 0.0428 0.0466 0.0718 0.0651 0.0651 0.0656 0.0604 0.0552
0.0552
free energy = -0.643048142831E+02 energy without entropy= -0.633342022455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 58) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4374647E-04 (-0.9568007E-06)
number of electron 88.0000028 magnetization
augmentation part 1.8699753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
3.1359 2.2966 2.0832 2.0832 1.2658 0.9010 0.9010 0.7829 0.7663 0.7663
0.6111 0.6111 0.5041 0.4593 0.4593 0.3625 0.3625 0.2705 0.2342 0.2342
0.1847 0.1590 0.1505 0.1246 0.1085 0.0143 0.0176 0.0209 0.0280 0.0859
0.0401 0.0401 0.0433 0.0433 0.0772 0.0727 0.0561 0.0561 0.0671 0.0631
0.0631 0.0628
free energy = -0.643048580296E+02 energy without entropy= -0.633343964583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 59) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1889310E-04 (-0.2594709E-06)
number of electron 88.0000028 magnetization
augmentation part 1.8698661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
3.1673 2.3319 2.1036 2.1036 1.1264 0.8926 0.8926 0.9147 0.8771 0.8771
0.4973 0.4973 0.5633 0.4781 0.4597 0.3353 0.3353 0.3631 0.3453 0.3453
0.1806 0.1806 0.1554 0.1357 0.1357 0.1065 0.0134 0.0163 0.0213 0.0285
0.0426 0.0426 0.0412 0.0412 0.0814 0.0545 0.0545 0.0737 0.0647 0.0647
0.0610 0.0661 0.0694
free energy = -0.643048769227E+02 energy without entropy= -0.633344249696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 60) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5045797E-05 (-0.9322645E-07)
number of electron 88.0000028 magnetization
augmentation part 1.8698661 magnetization
free energy = -0.643048819685E+02 energy without entropy= -0.633344673758E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0563 2 -94.5078 3 -62.8581 4 -62.1760 5 -62.9147
6 -62.2249 7 -62.0030 8 -61.9692 9 -61.9893 10 -60.2669
11 -80.2066 12 -80.1775 13 -79.9903 14 -79.9844 15 -43.5883
16 -41.7557 17 -41.4343 18 -41.6067 19 -42.7846 20 -41.8746
21 -41.6274 22 -42.0768 23 -42.6480 24 -41.6637 25 -43.3982
26 -42.9308 27 -43.1473 28 -41.4484 29 -41.4100 30 -41.8036
31 -41.4545 32 -41.6106 33 -41.4810 34 -41.6616 35 -41.9573
36 -43.3256 37 -43.2449 38 -42.7665
E-fermi : -5.7698 XC(G=0): -1.9996 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3691 2.00000
2 -20.7464 2.00000
3 -20.6727 2.00000
4 -20.6370 2.00000
5 -16.4759 2.00000
6 -16.3042 2.00000
7 -16.0762 2.00000
8 -15.9232 2.00000
9 -15.4047 2.00000
10 -15.2280 2.00000
11 -14.6399 2.00000
12 -14.0782 2.00000
13 -12.7136 2.00000
14 -12.7028 2.00000
15 -10.8809 2.00000
16 -9.3554 2.00000
17 -8.6715 2.00000
18 -8.0470 2.00000
19 -8.0387 2.00000
20 -7.9615 2.00000
21 -7.9568 2.00000
22 -7.8345 2.00000
23 -6.9840 2.00000
24 -6.5771 2.00000
25 -6.3801 2.00014
26 -6.1953 2.01037
27 -6.0437 2.06567
28 -6.0047 2.07007
29 -5.9490 2.02136
30 -5.9008 1.88626
31 -5.8880 1.83195
32 -5.8802 1.79432
33 -5.8691 1.73636
34 -5.8656 1.71664
35 -5.8503 1.62354
36 -5.8382 1.54256
37 -5.8353 1.52256
38 -5.8169 1.38648
39 -5.8141 1.36474
40 -5.8040 1.28438
41 -5.8028 1.27480
42 -5.7837 1.11691
43 -5.7778 1.06713
44 -5.7686 0.98979
45 -5.7674 0.97902
46 -5.7584 0.90326
47 -5.7532 0.85950
48 -5.7428 0.77383
49 -5.7222 0.60906
50 -5.7177 0.57497
51 -5.7104 0.52084
52 -5.7067 0.49389
53 -5.6971 0.42725
54 -5.6928 0.39833
55 -5.6917 0.39158
56 -5.6828 0.33501
57 -5.6824 0.33269
58 -5.6719 0.27116
59 -5.6259 0.06685
60 -5.5907 -0.02128
61 -5.5581 -0.06042
62 -5.5012 -0.06727
63 -5.4562 -0.04909
64 -5.4351 -0.03942
65 -5.3122 -0.00566
66 -5.1603 -0.00014
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.000 0.001 0.000
27.888 38.927 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.324
total augmentation occupancy for first ion, spin component: 1
1.519 0.188 -0.019 -0.017 -0.001 0.003 0.005 0.000
0.188 0.024 0.006 -0.002 -0.002 0.001 0.001 0.000
-0.019 0.006 0.496 -0.037 -0.031 0.030 -0.002 -0.001
-0.017 -0.002 -0.037 0.436 -0.034 -0.002 0.027 -0.002
-0.001 -0.002 -0.031 -0.034 0.501 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -131.56995 53.71223 -273.03941 -176.11393 -171.29781 -5.59255
Hartree 843.76694 963.99350 704.91627 -124.00769 -94.22832 -4.48910
E(xc) -295.79069 -295.72307 -296.46844 -0.59306 -0.51940 0.09939
Local -1586.32631 -1898.00476 -1303.98746 291.13961 268.91746 6.15146
n-local -19.97148 -14.71757 -12.93280 0.52641 1.14093 -1.50599
augment 11.83813 11.18070 11.60979 0.41323 0.77671 0.99201
Kinetic 1151.32191 1147.97548 1144.58727 13.66957 -2.56051 5.95999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8251578 -25.6772014 -19.4084790 5.0341472 2.2290690 1.6152107
in kB -6.7405244 -8.3109959 -6.2819849 1.6294134 0.7214876 0.5227988
external PRESSURE = -7.1111684 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.267E+01 -.816E+00 0.164E+02 -.275E+01 0.675E+00 -.166E+02 0.105E+00 0.194E+00 0.356E+00 0.530E-03 -.196E-03 0.394E-03
0.110E+02 -.653E+02 0.527E+02 -.116E+02 0.601E+02 -.499E+02 0.926E+00 0.533E+01 -.219E+01 -.109E-02 -.184E-02 0.418E-03
-.199E+01 0.237E+02 0.550E+01 0.217E+01 -.263E+02 -.541E+01 -.250E+00 0.331E+01 -.748E-01 0.833E-03 0.190E-03 0.271E-03
0.187E+02 -.139E+02 0.543E+01 -.278E+02 0.260E+02 -.994E+01 0.100E+02 -.133E+02 0.495E+01 -.105E-02 -.252E-03 0.627E-03
-.879E+01 -.923E+01 0.355E+00 0.102E+02 0.111E+02 0.215E+00 -.191E+01 -.291E+01 -.918E+00 -.192E-02 0.860E-04 -.441E-03
0.207E+02 -.353E+02 0.192E+02 -.220E+02 0.506E+02 -.252E+02 0.154E+01 -.159E+02 0.677E+01 -.211E-02 0.216E-03 -.202E-02
0.171E+02 -.127E+02 0.169E+02 -.334E+02 0.171E+02 -.242E+02 0.158E+02 -.394E+01 0.668E+01 0.614E-03 0.223E-03 -.294E-03
0.393E+01 0.715E+01 0.224E+02 -.769E+00 -.824E+00 -.348E+02 -.354E+01 -.691E+01 0.145E+02 -.191E-02 0.814E-04 -.364E-03
-.194E+02 0.258E+01 -.456E+01 0.354E+02 -.349E+01 -.429E+01 -.155E+02 0.902E+00 0.854E+01 0.320E-02 -.135E-02 -.155E-02
0.157E+02 0.460E+02 -.407E+02 -.162E+02 -.508E+02 0.448E+02 0.772E+00 0.493E+01 -.429E+01 -.985E-03 0.481E-03 -.137E-02
-.545E+02 -.199E+02 0.496E+02 0.670E+02 0.139E+02 -.620E+02 -.165E+02 0.734E+01 0.167E+02 -.990E-03 -.122E-01 0.929E-02
-.839E+01 0.668E+02 -.396E+02 0.867E+01 -.678E+02 0.400E+02 -.177E+00 0.166E+01 -.818E+00 -.671E-03 -.295E-02 0.432E-02
0.404E+00 -.322E+01 -.184E+01 -.338E+01 0.447E+01 0.357E+01 0.417E+01 -.166E+01 -.224E+01 0.131E-02 -.140E-02 0.489E-03
-.957E+01 -.111E+02 -.402E+02 0.106E+02 0.109E+02 0.411E+02 -.135E+01 0.234E+00 -.135E+01 -.308E-03 -.104E-02 -.633E-03
0.342E+02 -.155E+01 -.214E+02 -.396E+02 0.187E+01 0.243E+02 0.484E+01 -.320E+00 -.269E+01 0.154E-02 -.272E-03 -.733E-03
-.335E+01 -.155E+01 -.356E+01 0.331E+01 0.151E+01 0.353E+01 0.131E-01 0.175E-01 0.148E-01 0.814E-03 0.454E-03 0.650E-04
0.126E+01 0.124E+01 -.962E+00 -.130E+01 -.126E+01 0.965E+00 0.953E-02 0.166E-01 0.231E-01 0.761E-04 -.721E-05 -.132E-03
-.419E+01 -.460E-01 -.453E+01 0.320E+01 0.593E+00 0.402E+01 -.140E+00 0.114E+00 -.954E-01 -.319E-03 -.651E-04 -.504E-04
0.179E+02 -.107E+02 -.311E+01 -.181E+02 0.106E+02 0.322E+01 0.262E+01 -.152E+01 -.716E+00 0.114E-03 0.103E-03 0.274E-03
0.266E+02 -.217E+02 -.337E+02 -.244E+02 0.205E+02 0.316E+02 0.139E+01 -.565E+00 -.164E+01 -.806E-03 -.200E-02 0.246E-02
-.222E+01 -.528E+01 -.252E+01 0.222E+01 0.525E+01 0.252E+01 -.105E-01 0.989E-02 -.448E-02 0.127E-03 0.117E-03 0.376E-03
0.986E+01 0.250E+02 -.224E+02 -.100E+02 -.253E+02 0.231E+02 0.820E+00 0.226E+01 -.242E+01 -.305E-03 0.336E-03 -.456E-03
-.143E+02 -.203E+01 0.513E+01 0.147E+02 0.179E+01 -.518E+01 -.273E+01 0.104E+01 0.635E+00 0.206E-03 0.211E-03 0.240E-03
0.533E+01 0.677E+01 -.181E+01 -.523E+01 -.665E+01 0.185E+01 -.390E-01 -.151E-01 -.227E-01 -.288E-03 -.479E-03 -.198E-03
-.321E+02 0.135E+02 -.177E+02 0.371E+02 -.154E+02 0.203E+02 -.442E+01 0.206E+01 -.260E+01 0.405E-03 -.535E-04 0.102E-03
0.424E+01 0.345E+02 -.759E+01 -.385E+01 -.388E+02 0.918E+01 -.413E+00 0.482E+01 -.176E+01 -.701E-03 -.112E-03 -.636E-03
0.180E+01 -.818E+00 0.841E+01 -.362E+01 0.138E+01 -.816E+01 0.124E+01 -.198E+00 0.241E+00 -.376E-03 0.283E-04 0.221E-03
0.328E+00 -.429E+01 0.510E+01 -.284E+00 0.374E+01 -.467E+01 0.175E-01 -.757E-01 0.607E-01 0.244E-03 0.166E-03 -.377E-03
0.906E+00 0.496E+00 0.160E+01 -.922E+00 -.483E+00 -.159E+01 0.203E-02 0.680E-02 0.120E-01 0.336E-04 0.114E-04 -.372E-03
-.110E+01 -.884E+01 -.448E+01 0.177E+01 0.787E+01 0.465E+01 0.789E-01 -.167E+00 -.651E-01 -.298E-03 -.324E-03 -.184E-03
0.452E+01 0.788E+00 0.780E+00 -.448E+01 -.768E+00 -.719E+00 0.279E-01 0.259E-02 -.917E-02 -.257E-03 -.137E-03 0.206E-03
-.156E+01 -.156E+01 0.570E+01 0.174E+01 0.121E+01 -.539E+01 0.204E-01 -.336E-01 0.241E-01 0.221E-04 0.104E-03 -.117E-03
-.130E+01 -.133E+01 0.412E+01 0.131E+01 0.129E+01 -.407E+01 -.950E-02 0.987E-02 0.242E-01 -.593E-03 -.105E-03 0.170E-03
0.578E+01 -.368E+01 -.336E+01 -.564E+01 0.364E+01 0.316E+01 0.201E-02 -.137E-01 -.364E-01 -.789E-03 -.402E-04 0.195E-03
-.297E+01 -.478E+01 0.600E+01 0.284E+01 0.501E+01 -.611E+01 -.478E-01 0.354E-01 -.848E-01 0.314E-03 -.439E-04 -.135E-03
-.934E+01 -.574E-02 -.769E+01 0.115E+02 -.136E+01 0.958E+01 -.222E+01 0.133E+01 -.222E+01 -.694E-04 -.138E-03 0.540E-03
-.204E+01 -.753E+01 0.130E+02 0.841E+00 0.860E+01 -.149E+02 0.761E+00 -.110E+01 0.203E+01 0.117E-03 -.119E-04 0.213E-03
-.192E+02 0.283E+02 -.107E+02 0.208E+02 -.305E+02 0.115E+02 -.247E+01 0.331E+01 -.128E+01 -.137E-02 0.134E-02 -.466E-03
-----------------------------------------------------------------------------------------------
0.655E+01 0.974E+01 -.340E+02 -.249E-13 0.142E-13 0.213E-13 -.652E+01 -.973E+01 0.340E+02 -.671E-02 -.209E-01 0.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030710 0.053730 0.117687
20.97383 3.35579 7.04864 0.376785 0.051370 0.609301
8.30391 2.09497 10.58707 -0.070286 0.706114 0.009533
21.90187 7.89625 1.20869 0.895979 -1.180075 0.444060
1.53914 14.25371 7.05898 -0.495727 -1.057683 -0.348340
4.29832 12.11187 12.08058 0.228362 -0.639549 0.771431
14.89832 11.92423 9.13381 -0.551475 0.476578 -0.543064
0.99043 11.51970 6.04660 -0.381072 -0.586197 2.110177
11.68913 4.88536 3.08499 0.548971 -0.007624 -0.301159
20.96499 1.95533 8.11800 0.267646 0.095241 -0.222065
15.39966 5.32639 13.17644 -3.977397 1.324331 4.249764
14.84854 3.10871 -0.03367 0.106602 0.653169 -0.492273
9.23622 8.18974 12.30406 1.200459 -0.399751 -0.504090
6.48308 11.23784 14.86846 -0.354339 0.059513 -0.419734
10.71314 4.95050 3.62898 -0.538540 0.003209 0.275114
9.88837 13.80519 1.04168 -0.030095 -0.020185 -0.011064
6.03292 3.78544 2.17781 -0.033179 -0.006682 0.025447
2.25861 3.81089 10.06010 -1.128754 0.661331 -0.608552
7.70591 4.45859 10.80149 2.377128 -1.566626 -0.599998
14.51979 5.73383 14.15314 3.604715 -1.745090 -3.770880
16.70127 9.47300 14.67354 -0.007095 -0.019429 -0.007954
0.68184 10.67020 6.98561 0.645219 2.016954 -1.727272
8.50643 4.02663 10.59941 -2.326919 0.797415 0.577730
5.24347 7.68924 13.56801 0.056959 0.111222 0.024393
15.80744 11.51667 9.65771 0.509351 0.134551 0.032638
4.37883 11.01908 12.45808 -0.025428 0.511958 -0.172367
11.52194 7.36258 11.82279 -0.581125 0.366447 0.489493
15.15806 14.39817 7.28948 0.060841 -0.626689 0.495838
17.89605 8.95040 6.57315 -0.014103 0.019680 0.017658
0.45691 4.75890 9.09462 0.752096 -1.129826 0.102040
0.54273 9.68805 12.03642 0.064239 0.021775 0.052319
7.07822 13.55240 9.03827 0.199279 -0.377250 0.338785
2.29607 2.01709 3.80143 -0.001597 -0.032709 0.076796
2.34176 12.62347 0.41389 0.145922 -0.062281 -0.232667
8.16696 11.09277 10.63016 -0.180590 0.262983 -0.202099
13.12949 6.84319 12.57893 -0.036576 -0.036849 -0.329626
12.57659 7.17359 12.02135 -0.442689 -0.037703 0.172633
0.59731 6.96710 1.56997 -0.894278 1.204629 -0.499635
-----------------------------------------------------------------------------------
total drift: 0.026700 -0.010767 -0.005693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.3048819685 eV
energy without entropy= -63.3344673758 energy(sigma->0) = -63.98141044
d Force = 0.1649125E+02[-0.639E+01, 0.394E+02] d Energy = 0.3414442E+01 0.131E+02
d Force = 0.1378423E+03[ 0.805E+02, 0.195E+03] d Ewald = 0.1200724E+03 0.178E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.545E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 88.1952
eigenvalue spectrum of G is739.3809 26.7599 16.5329 4.7789 4.7789 0.0008 0.4424 0.4424 0.6399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3358689E+01 (-0.5145092E+02)
number of electron 88.0000022 magnetization
augmentation part 1.3237659 magnetization
free energy = -0.609461880502E+02 energy without entropy= -0.601870239483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.7826882E+02 (-0.4443141E+02)
number of electron 88.0000052 magnetization
augmentation part 1.9569182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
0.2672
free energy = -0.139215004179E+03 energy without entropy= -0.139163212270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3160502E+02 (-0.7987620E+01)
number of electron 88.0000109 magnetization
augmentation part 3.3607866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
0.2450 0.2450
free energy = -0.107609981433E+03 energy without entropy= -0.107701361345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2746022E+02 (-0.3029024E+01)
number of electron 88.0000117 magnetization
augmentation part 2.9453214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1868
0.2125 0.2125 0.1353
free energy = -0.801497600477E+02 energy without entropy= -0.802354482033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.6049506E+01 (-0.2195975E+01)
number of electron 88.0000100 magnetization
augmentation part 3.0626291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1859
0.2183 0.2183 0.2192 0.0880
free energy = -0.741002538421E+02 energy without entropy= -0.740185709906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2321236E+01 (-0.4668768E+00)
number of electron 88.0000064 magnetization
augmentation part 2.1069650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1814
0.2831 0.2831 0.2013 0.0881 0.0515
free energy = -0.717790180425E+02 energy without entropy= -0.714788354582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1928615E+01 (-0.6763559E+00)
number of electron 88.0000101 magnetization
augmentation part 2.2533758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.3436 0.3436 0.1761 0.1055 0.0519 0.0519
free energy = -0.698504029810E+02 energy without entropy= -0.692790337527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1707048E+01 (-0.2613783E+00)
number of electron 88.0000052 magnetization
augmentation part 1.8368366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.3512 0.3512 0.1560 0.1560 0.0711 0.0711 0.0349
free energy = -0.681433546016E+02 energy without entropy= -0.673080147293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5904269E+00 (-0.5680646E+00)
number of electron 88.0000061 magnetization
augmentation part 2.1220833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2019
0.4354 0.4354 0.2332 0.2332 0.1087 0.0787 0.0451 0.0451
free energy = -0.675529277150E+02 energy without entropy= -0.669808380000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.2043344E+00 (-0.7053799E+00)
number of electron 88.0000082 magnetization
augmentation part 2.8827721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2144
0.5448 0.5448 0.2315 0.2315 0.1378 0.0764 0.0764 0.0432 0.0432
free energy = -0.673485933136E+02 energy without entropy= -0.670175995302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2087362E+01 (-0.2781254E+00)
number of electron 88.0000089 magnetization
augmentation part 2.7760515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2028
0.5708 0.5708 0.2317 0.2317 0.1192 0.0810 0.0440 0.0440 0.0676 0.0676
free energy = -0.652612316683E+02 energy without entropy= -0.646848910816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7338641E+00 (-0.7769280E-01)
number of electron 88.0000082 magnetization
augmentation part 2.4435721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1994
0.6036 0.6036 0.2157 0.2157 0.1302 0.1302 0.0806 0.0806 0.0434 0.0434
0.0461
free energy = -0.645273675630E+02 energy without entropy= -0.639209991604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4709895E+00 (-0.1353079E+00)
number of electron 88.0000079 magnetization
augmentation part 2.1698958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
0.6618 0.6618 0.2346 0.2346 0.2393 0.0962 0.0962 0.0968 0.0778 0.0438
0.0438 0.0397
free energy = -0.640563780644E+02 energy without entropy= -0.632105146904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1612247E+00 (-0.1621573E+00)
number of electron 88.0000063 magnetization
augmentation part 1.8470457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
0.6917 0.6917 0.2820 0.2820 0.1683 0.1364 0.1364 0.0820 0.0820 0.0589
0.0432 0.0432 0.0383
free energy = -0.638951534118E+02 energy without entropy= -0.629964021089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1523112E+00 (-0.1352607E+00)
number of electron 88.0000072 magnetization
augmentation part 2.2855631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
0.7358 0.7358 0.3351 0.3351 0.1766 0.1766 0.1162 0.0948 0.0742 0.0742
0.0432 0.0432 0.0403 0.0403
free energy = -0.637428422024E+02 energy without entropy= -0.630166534674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3810562E+00 (-0.1619788E+00)
number of electron 88.0000066 magnetization
augmentation part 1.7440008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2188
0.7853 0.7853 0.3719 0.3719 0.1890 0.1890 0.1152 0.0852 0.0852 0.0822
0.0580 0.0433 0.0433 0.0383 0.0383
free energy = -0.633617860348E+02 energy without entropy= -0.623798823678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2998696E+00 (-0.6644370E-01)
number of electron 88.0000066 magnetization
augmentation part 2.1018319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2312
0.8738 0.8738 0.4143 0.4143 0.1955 0.1955 0.1668 0.0956 0.0956 0.0808
0.0808 0.0525 0.0432 0.0432 0.0370 0.0370
free energy = -0.630619164164E+02 energy without entropy= -0.621885022522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1849235E+00 (-0.6117774E-01)
number of electron 88.0000068 magnetization
augmentation part 2.0941852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
1.0207 1.0207 0.4619 0.4619 0.2768 0.1922 0.1922 0.1016 0.0919 0.0854
0.0854 0.0649 0.0517 0.0432 0.0432 0.0368 0.0368
free energy = -0.628769929016E+02 energy without entropy= -0.620903189813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4184363E+00 (-0.9149270E-01)
number of electron 88.0000058 magnetization
augmentation part 1.8343195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2505
1.0705 1.0705 0.4812 0.4812 0.2591 0.1951 0.1951 0.1412 0.0920 0.0920
0.0806 0.0806 0.0601 0.0431 0.0431 0.0489 0.0368 0.0368
free energy = -0.624585566352E+02 energy without entropy= -0.616125735801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9669181E-02 (-0.1398592E+00)
number of electron 88.0000063 magnetization
augmentation part 1.9404377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
1.0864 1.0864 0.4912 0.4912 0.2871 0.1918 0.1918 0.1724 0.0930 0.0930
0.0804 0.0804 0.0618 0.0431 0.0431 0.0470 0.0470 0.0369 0.0369
free energy = -0.624682258161E+02 energy without entropy= -0.615888313214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2128235E-01 (-0.3103465E-01)
number of electron 88.0000058 magnetization
augmentation part 1.8658031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
1.0578 1.0578 0.4817 0.4817 0.3224 0.1917 0.1917 0.1266 0.0856 0.0856
0.0904 0.0904 0.0736 0.0736 0.0432 0.0432 0.0545 0.0490 0.0367 0.0367
free energy = -0.624469434631E+02 energy without entropy= -0.615073473486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1406419E+00 (-0.1276497E+00)
number of electron 88.0000064 magnetization
augmentation part 1.9517357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.0585 1.0585 0.4775 0.4775 0.3350 0.1922 0.1922 0.1448 0.0945 0.0945
0.0915 0.0915 0.0766 0.0766 0.0655 0.0431 0.0431 0.0476 0.0476 0.0368
0.0368
free energy = -0.623063016114E+02 energy without entropy= -0.614202037292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7970892E-02 (-0.2504420E-01)
number of electron 88.0000064 magnetization
augmentation part 2.0232680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
1.0942 1.0942 0.4957 0.4957 0.2360 0.2133 0.2133 0.1647 0.1647 0.1119
0.1119 0.0876 0.0876 0.0888 0.0888 0.0665 0.0432 0.0432 0.0478 0.0478
0.0368 0.0368
free energy = -0.623142725031E+02 energy without entropy= -0.614032574770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6494427E-01 (-0.1721546E-01)
number of electron 88.0000065 magnetization
augmentation part 2.0098046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2610
1.2308 1.2308 0.6526 0.6526 0.3742 0.3742 0.1896 0.1896 0.1727 0.0999
0.0999 0.0898 0.0898 0.0864 0.0864 0.0662 0.0617 0.0432 0.0432 0.0477
0.0477 0.0368 0.0368
free energy = -0.623792167727E+02 energy without entropy= -0.614479542059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1108328E+00 (-0.9209235E-01)
number of electron 88.0000054 magnetization
augmentation part 1.6054577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2737
1.2697 1.2697 0.8218 0.8218 0.3974 0.3974 0.1950 0.1950 0.1769 0.0954
0.0954 0.1121 0.0911 0.0911 0.0825 0.0825 0.0669 0.0432 0.0432 0.0368
0.0368 0.0533 0.0477 0.0467
free energy = -0.624900496046E+02 energy without entropy= -0.614484171895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9336729E-01 (-0.6736749E-01)
number of electron 88.0000040 magnetization
augmentation part 1.2960199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.1514 1.1514 0.8638 0.8638 0.4206 0.4206 0.2464 0.1966 0.1966 0.0954
0.0954 0.1055 0.1055 0.0873 0.0873 0.0846 0.0846 0.0669 0.0432 0.0432
0.0530 0.0476 0.0476 0.0368 0.0368
free energy = -0.625834168920E+02 energy without entropy= -0.615252353186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 27) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2456779E+00 (-0.5470397E-01)
number of electron 88.0000050 magnetization
augmentation part 1.6040104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2556
1.1344 1.1344 0.8358 0.8358 0.4340 0.4340 0.2600 0.1956 0.1956 0.0962
0.0962 0.1078 0.1078 0.0877 0.0877 0.0884 0.0884 0.0668 0.0432 0.0432
0.0558 0.0368 0.0368 0.0489 0.0489 0.0457
free energy = -0.623377390327E+02 energy without entropy= -0.612595566936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7336177E-02 (-0.1242014E-01)
number of electron 88.0000051 magnetization
augmentation part 1.5877742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
1.1343 1.1343 0.9291 0.9291 0.4800 0.4800 0.3066 0.3066 0.1949 0.1949
0.1368 0.0967 0.0967 0.1137 0.0907 0.0907 0.0852 0.0852 0.0665 0.0432
0.0432 0.0368 0.0368 0.0574 0.0479 0.0479 0.0498
free energy = -0.623304028558E+02 energy without entropy= -0.612545871371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3157188E-01 (-0.6582480E-01)
number of electron 88.0000057 magnetization
augmentation part 1.7303658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.1578 1.1578 1.0250 1.0250 0.5055 0.5055 0.3256 0.3256 0.1947 0.1947
0.1283 0.1283 0.0967 0.0967 0.0890 0.0890 0.0848 0.0848 0.0789 0.0662
0.0432 0.0432 0.0368 0.0368 0.0572 0.0484 0.0484 0.0485
free energy = -0.623619747335E+02 energy without entropy= -0.614305798642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5526731E-01 (-0.1745876E-01)
number of electron 88.0000060 magnetization
augmentation part 1.8023006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2839
1.1742 1.1742 1.1664 1.1664 0.5028 0.5028 0.3268 0.3268 0.2257 0.1954
0.1954 0.0969 0.0969 0.1171 0.1171 0.0907 0.0907 0.0853 0.0853 0.0671
0.0656 0.0432 0.0432 0.0368 0.0368 0.0569 0.0481 0.0481 0.0490
free energy = -0.624172420425E+02 energy without entropy= -0.615176531082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6008877E-01 (-0.5954025E-02)
number of electron 88.0000062 magnetization
augmentation part 1.8811774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2999
1.3757 1.3757 1.1095 1.1095 0.5293 0.5293 0.4435 0.3422 0.3422 0.1958
0.1958 0.1713 0.0968 0.0968 0.1199 0.1199 0.0905 0.0905 0.0852 0.0852
0.0663 0.0637 0.0432 0.0432 0.0368 0.0368 0.0572 0.0482 0.0482 0.0490
free energy = -0.624773308126E+02 energy without entropy= -0.615841472379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5872386E-01 (-0.8794418E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8898178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
1.8710 1.1405 1.0790 1.0790 0.5649 0.5649 0.5178 0.3450 0.3450 0.1961
0.1961 0.1821 0.0968 0.0968 0.1226 0.1226 0.0907 0.0907 0.0850 0.0850
0.0839 0.0664 0.0641 0.0432 0.0432 0.0368 0.0368 0.0571 0.0482 0.0482
0.0490
free energy = -0.624186069547E+02 energy without entropy= -0.615346128194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5845189E-01 (-0.1823970E-01)
number of electron 88.0000052 magnetization
augmentation part 1.7301264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
2.0905 1.0708 1.0708 1.0319 0.5853 0.5853 0.5917 0.3362 0.3362 0.1966
0.1966 0.1935 0.1564 0.0968 0.0968 0.1101 0.1101 0.0910 0.0910 0.0852
0.0852 0.0664 0.0645 0.0432 0.0432 0.0368 0.0368 0.0572 0.0482 0.0482
0.0489 0.0522
free energy = -0.623601550621E+02 energy without entropy= -0.613957116701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 34) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3053277E-01 (-0.7464159E-02)
number of electron 88.0000052 magnetization
augmentation part 1.6930973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3022
2.1315 1.0832 1.0832 0.9687 0.5902 0.5902 0.5971 0.3216 0.3216 0.1992
0.1992 0.1957 0.1957 0.1637 0.0968 0.0968 0.1190 0.1190 0.0904 0.0904
0.0852 0.0852 0.0432 0.0432 0.0368 0.0368 0.0661 0.0642 0.0482 0.0482
0.0490 0.0572 0.0548
free energy = -0.623296222934E+02 energy without entropy= -0.612892486391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1337255E-01 (-0.4466654E-02)
number of electron 88.0000052 magnetization
augmentation part 1.7469861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2999
2.1755 1.0922 1.0922 0.9626 0.6137 0.6137 0.4557 0.3546 0.3546 0.2463
0.2463 0.1963 0.1963 0.1686 0.0968 0.0968 0.1205 0.1205 0.0957 0.0908
0.0908 0.0852 0.0852 0.0662 0.0642 0.0432 0.0432 0.0368 0.0368 0.0571
0.0482 0.0482 0.0490 0.0538
free energy = -0.623429948415E+02 energy without entropy= -0.612912305003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3717082E-01 (-0.6904311E-02)
number of electron 88.0000047 magnetization
augmentation part 1.6169520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
2.1737 1.0974 1.0974 0.9573 0.6257 0.6257 0.4315 0.3641 0.3641 0.2812
0.2812 0.1962 0.1962 0.1674 0.1322 0.0968 0.0968 0.1141 0.1141 0.0906
0.0906 0.0852 0.0852 0.0662 0.0642 0.0432 0.0432 0.0368 0.0368 0.0571
0.0482 0.0482 0.0490 0.0540 0.0385
free energy = -0.623801656646E+02 energy without entropy= -0.612989252669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 37) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4511198E-01 (-0.2708143E-02)
number of electron 88.0000049 magnetization
augmentation part 1.6300514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
2.1701 1.1001 1.1001 0.9476 0.6318 0.6318 0.4892 0.3523 0.3523 0.3009
0.3009 0.1962 0.1962 0.1677 0.0968 0.0968 0.1240 0.1240 0.0950 0.0950
0.0921 0.0921 0.0848 0.0848 0.0867 0.0432 0.0432 0.0368 0.0368 0.0663
0.0640 0.0571 0.0482 0.0482 0.0490 0.0535
free energy = -0.623350536883E+02 energy without entropy= -0.612616348301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1159770E-01 (-0.2016812E-02)
number of electron 88.0000053 magnetization
augmentation part 1.7060618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
2.3169 1.1265 1.1265 1.0197 0.7100 0.7100 0.4533 0.4533 0.4522 0.4522
0.3429 0.3429 0.1963 0.1963 0.1765 0.1765 0.0968 0.0968 0.1189 0.1152
0.1152 0.0902 0.0902 0.0852 0.0852 0.0432 0.0432 0.0368 0.0368 0.0657
0.0657 0.0626 0.0571 0.0482 0.0482 0.0490 0.0532
free energy = -0.623234559865E+02 energy without entropy= -0.612699329086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8043778E-02 (-0.5828963E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8535691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
2.3697 1.1508 1.1508 0.9665 0.8116 0.8116 0.4795 0.4795 0.3783 0.3783
0.3590 0.3590 0.2193 0.2193 0.1962 0.1962 0.1697 0.0968 0.0968 0.1261
0.1155 0.1155 0.0903 0.0903 0.0852 0.0852 0.0432 0.0432 0.0368 0.0368
0.0656 0.0656 0.0625 0.0571 0.0482 0.0482 0.0490 0.0532
free energy = -0.623314997646E+02 energy without entropy= -0.613029318336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 40) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1161349E-01 (-0.1650734E-03)
number of electron 88.0000058 magnetization
augmentation part 1.8298733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3251
2.3655 1.1640 1.1640 0.9491 0.8499 0.8499 0.5162 0.5162 0.3952 0.3952
0.3250 0.3250 0.2995 0.2995 0.1962 0.1962 0.1859 0.1762 0.0968 0.0968
0.1255 0.1154 0.1154 0.0903 0.0903 0.0852 0.0852 0.0432 0.0432 0.0368
0.0368 0.0656 0.0656 0.0625 0.0571 0.0482 0.0482 0.0490 0.0532
free energy = -0.623431132510E+02 energy without entropy= -0.613096944675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 41) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4337628E-02 (-0.1315361E-02)
number of electron 88.0000057 magnetization
augmentation part 1.8009427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
2.3659 1.1820 1.1820 1.0023 0.8478 0.8478 0.7116 0.5441 0.5441 0.5050
0.3446 0.3446 0.3243 0.3243 0.2469 0.1962 0.1962 0.2053 0.1730 0.0968
0.0968 0.1251 0.1154 0.1154 0.0903 0.0903 0.0852 0.0852 0.0432 0.0432
0.0368 0.0368 0.0656 0.0656 0.0625 0.0571 0.0482 0.0482 0.0490 0.0532
free energy = -0.623387756230E+02 energy without entropy= -0.613077549339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 42) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4654048E-02 (-0.3143456E-03)
number of electron 88.0000058 magnetization
augmentation part 1.8318296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
2.3643 1.1716 1.1716 1.0266 1.0266 0.9840 0.7358 0.7358 0.4879 0.4879
0.3657 0.3657 0.3543 0.3091 0.3091 0.1962 0.1962 0.2067 0.1880 0.1755
0.0968 0.0968 0.1250 0.1154 0.1154 0.0903 0.0903 0.0852 0.0852 0.0432
0.0432 0.0368 0.0368 0.0656 0.0656 0.0625 0.0571 0.0482 0.0482 0.0490
0.0532
free energy = -0.623434296706E+02 energy without entropy= -0.613186375612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4023750E-02 (-0.6203687E-03)
number of electron 88.0000058 magnetization
augmentation part 1.8349212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3696
2.4343 1.1410 1.1410 1.0723 1.0723 1.0495 1.0495 0.8508 0.5841 0.4855
0.4855 0.3616 0.3616 0.3385 0.3112 0.3112 0.1962 0.1962 0.2065 0.1922
0.1748 0.0968 0.0968 0.1251 0.1154 0.1154 0.0903 0.0903 0.0852 0.0852
0.0432 0.0432 0.0368 0.0368 0.0656 0.0656 0.0625 0.0571 0.0482 0.0482
0.0490 0.0532
free energy = -0.623394059206E+02 energy without entropy= -0.613265339264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8315555E-03 (-0.1695699E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8580524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
2.5629 1.2517 1.2517 1.1493 1.1493 1.0807 1.0807 0.7426 0.7426 0.4827
0.4827 0.3649 0.3649 0.3989 0.3319 0.3086 0.3086 0.1962 0.1962 0.2090
0.1928 0.1747 0.0968 0.0968 0.1251 0.1154 0.1154 0.0903 0.0903 0.0852
0.0852 0.0432 0.0432 0.0368 0.0368 0.0656 0.0656 0.0625 0.0571 0.0482
0.0482 0.0490 0.0532
free energy = -0.623402374762E+02 energy without entropy= -0.613509723304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 45) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2004993E-02 (-0.5001445E-04)
number of electron 88.0000059 magnetization
augmentation part 1.8552147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
2.5675 1.3360 1.3360 1.1635 1.1635 1.1574 1.1574 0.7591 0.6875 0.6875
0.4728 0.4728 0.4554 0.3647 0.3647 0.3348 0.3100 0.3100 0.1962 0.1962
0.2077 0.1933 0.1747 0.0968 0.0968 0.1251 0.1154 0.1154 0.0903 0.0903
0.0852 0.0852 0.0432 0.0432 0.0368 0.0368 0.0656 0.0656 0.0625 0.0571
0.0482 0.0482 0.0490 0.0532
free energy = -0.623422424691E+02 energy without entropy= -0.613520745258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 46) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2718702E-05 (-0.1655893E-04)
number of electron 88.0000059 magnetization
augmentation part 1.8610597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4260
2.5147 1.7469 1.7469 1.6361 1.6361 1.1420 0.8165 0.8165 0.5240 0.5240
0.4231 0.4231 0.3205 0.3205 0.3370 0.2186 0.2186 0.1822 0.1550 0.1158
0.1158 0.1192 0.1041 0.0151 0.0541 0.0541 0.0794 0.0794 0.0729 0.0300
0.0337 0.0337 0.0373 0.0651 0.0620 0.0570 0.0525 0.0525 0.0496 0.0528
free energy = -0.623422451878E+02 energy without entropy= -0.613569897332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5040276E-03 (-0.5512057E-04)
number of electron 88.0000059 magnetization
augmentation part 1.8513630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4279
2.5371 1.7182 1.7182 1.7242 1.2784 1.2784 0.8338 0.8338 0.5902 0.5902
0.5073 0.4275 0.4275 0.3260 0.3260 0.3338 0.2240 0.2240 0.1695 0.1510
0.1259 0.1006 0.1006 0.1096 0.0140 0.0571 0.0571 0.0771 0.0771 0.0765
0.0323 0.0323 0.0342 0.0374 0.0650 0.0626 0.0570 0.0493 0.0522 0.0522
0.0532
free energy = -0.623417411602E+02 energy without entropy= -0.613524358879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 48) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9093278E-03 (-0.1601424E-04)
number of electron 88.0000058 magnetization
augmentation part 1.8493337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4524
2.4859 2.4859 1.6689 1.6689 1.2102 1.2102 1.1789 0.6962 0.6962 0.6108
0.6108 0.4080 0.4080 0.4268 0.4268 0.3990 0.3388 0.2240 0.2240 0.1617
0.1527 0.1355 0.1101 0.0894 0.0894 0.0597 0.0597 0.0135 0.0760 0.0723
0.0723 0.0289 0.0347 0.0347 0.0650 0.0635 0.0493 0.0521 0.0521 0.0566
0.0532 0.0384
free energy = -0.623426504880E+02 energy without entropy= -0.613549472109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 49) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.7600750E-04 (-0.5252066E-05)
number of electron 88.0000058 magnetization
augmentation part 1.8477146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4560
2.6930 2.2880 1.6954 1.6954 1.2241 1.2241 0.9422 0.9422 0.8211 0.7323
0.7323 0.4986 0.4112 0.4112 0.4189 0.3361 0.2352 0.2352 0.2302 0.1396
0.1396 0.1652 0.1652 0.1510 0.1053 0.0859 0.0859 0.0162 0.0802 0.0802
0.0365 0.0365 0.0420 0.0420 0.0366 0.0366 0.0651 0.0620 0.0620 0.0488
0.0535 0.0535 0.0513
free energy = -0.623425744805E+02 energy without entropy= -0.613523787172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 50) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.8964622E-04 (-0.2360088E-04)
number of electron 88.0000058 magnetization
augmentation part 1.8477934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
3.1603 2.3513 1.5439 1.5439 1.2935 1.2935 0.8711 0.8711 0.7768 0.7768
0.7303 0.7303 0.4723 0.4118 0.3477 0.3239 0.3239 0.2123 0.2123 0.2302
0.2302 0.2064 0.1626 0.1474 0.0626 0.0626 0.1060 0.0169 0.0857 0.0857
0.0261 0.0801 0.0801 0.0354 0.0354 0.0650 0.0611 0.0611 0.0438 0.0474
0.0474 0.0543 0.0526 0.0506
free energy = -0.623424848343E+02 energy without entropy= -0.613499432665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1499809E-03 (-0.5116175E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8472655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4381
2.9072 2.0645 1.4384 1.4384 1.3484 1.3484 0.8085 0.6458 0.6458 0.5176
0.5176 0.4262 0.4262 0.3930 0.3599 0.3599 0.2493 0.1654 0.1654 0.0950
0.0950 0.1350 0.1350 0.1160 0.0119 0.0155 0.0155 0.0217 0.0804 0.0316
0.0351 0.0701 0.0438 0.0480 0.0652 0.0616 0.0595 0.0529 0.0540 0.0558
free energy = -0.623426348152E+02 energy without entropy= -0.613491329690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 52) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3556513E-04 (-0.1895135E-05)
number of electron 88.0000058 magnetization
augmentation part 1.8481343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
3.1068 2.0494 1.7956 1.7956 1.3551 1.3551 0.8380 0.8380 0.6610 0.5541
0.5541 0.4242 0.4242 0.3957 0.3957 0.3464 0.3464 0.2397 0.1036 0.1036
0.1647 0.1551 0.1249 0.1134 0.1134 0.0118 0.0134 0.0134 0.0225 0.0315
0.0326 0.0770 0.0721 0.0438 0.0653 0.0653 0.0479 0.0600 0.0558 0.0540
0.0529
free energy = -0.623426703803E+02 energy without entropy= -0.613484237220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8665133E-04 (-0.4474274E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8488752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
2.9278 2.1581 1.7145 1.7145 1.5199 1.5199 0.9291 0.9291 0.6749 0.6749
0.5567 0.5567 0.4288 0.4288 0.4095 0.3832 0.3625 0.3625 0.2330 0.1544
0.1626 0.1413 0.0869 0.0869 0.1108 0.0118 0.0144 0.0144 0.0880 0.0826
0.0226 0.0347 0.0321 0.0438 0.0689 0.0657 0.0610 0.0610 0.0480 0.0518
0.0537 0.0546
free energy = -0.623427570316E+02 energy without entropy= -0.613488412739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 54) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3631528E-04 (-0.6610537E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8490266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4895
3.0809 2.0596 1.8049 1.8049 1.5944 1.5944 1.0430 1.0430 0.6721 0.6721
0.5531 0.5531 0.4536 0.4536 0.4383 0.3933 0.3933 0.3266 0.3266 0.2346
0.1650 0.1537 0.0947 0.0947 0.1216 0.1029 0.0117 0.0165 0.0165 0.0901
0.0242 0.0796 0.0309 0.0349 0.0435 0.0721 0.0477 0.0662 0.0643 0.0601
0.0528 0.0541 0.0555
free energy = -0.623427933469E+02 energy without entropy= -0.613483924797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3017012E-04 (-0.3123214E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8492095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
2.8187 2.4403 2.4403 1.6585 1.4767 1.4767 1.2211 1.2211 1.0096 0.7424
0.7424 0.5228 0.5228 0.4524 0.4524 0.4528 0.3941 0.3941 0.3433 0.3433
0.2272 0.1630 0.1561 0.0922 0.0922 0.1205 0.1058 0.0117 0.0156 0.0156
0.0876 0.0262 0.0305 0.0358 0.0719 0.0719 0.0435 0.0638 0.0638 0.0612
0.0476 0.0555 0.0527 0.0527
free energy = -0.623428235170E+02 energy without entropy= -0.613482770715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 56) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2540951E-04 (-0.3460749E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8496935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4638
2.6018 2.6018 2.1526 1.5480 1.5480 0.9595 0.7556 0.7556 0.5100 0.5100
0.4722 0.4303 0.3920 0.3800 0.3800 0.3117 0.2593 0.2593 0.2350 0.1666
0.1666 0.1058 0.1058 0.1159 0.1045 0.0118 0.0140 0.0140 0.0262 0.0736
0.0736 0.0402 0.0691 0.0691 0.0473 0.0647 0.0515 0.0531 0.0576 0.0576
free energy = -0.623428489265E+02 energy without entropy= -0.613483639022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 57) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5253341E-05 (-0.2661303E-06)
number of electron 88.0000058 magnetization
augmentation part 1.8496935 magnetization
free energy = -0.623428541799E+02 energy without entropy= -0.613485959913E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0458 2 -94.5925 3 -62.7919 4 -62.0584 5 -62.9208
6 -62.2947 7 -62.0596 8 -62.0663 9 -62.0432 10 -60.3628
11 -80.3543 12 -80.1593 13 -79.9779 14 -79.9659 15 -43.2278
16 -41.7554 17 -41.4224 18 -41.5880 19 -42.8175 20 -42.2063
21 -41.6176 22 -42.0954 23 -42.6463 24 -41.6442 25 -43.0196
26 -42.6268 27 -43.2019 28 -41.4097 29 -41.3976 30 -41.7851
31 -41.4498 32 -41.6241 33 -41.4624 34 -41.6421 35 -41.9585
36 -43.3925 37 -43.3251 38 -43.2387
E-fermi : -5.7608 XC(G=0): -2.0043 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0896 2.00000
2 -20.7259 2.00000
3 -20.6642 2.00000
4 -20.6300 2.00000
5 -16.2542 2.00000
6 -16.2385 2.00000
7 -16.0476 2.00000
8 -15.8675 2.00000
9 -15.3343 2.00000
10 -15.2748 2.00000
11 -14.6721 2.00000
12 -14.1001 2.00000
13 -12.8257 2.00000
14 -12.6928 2.00000
15 -10.6489 2.00000
16 -9.4609 2.00000
17 -8.0902 2.00000
18 -8.0385 2.00000
19 -8.0378 2.00000
20 -7.9877 2.00000
21 -7.9460 2.00000
22 -7.8618 2.00000
23 -7.0069 2.00000
24 -6.5216 2.00000
25 -6.3528 2.00023
26 -6.2013 2.00787
27 -6.0525 2.05890
28 -5.9771 2.06327
29 -5.9040 1.93065
30 -5.8861 1.86309
31 -5.8755 1.81552
32 -5.8642 1.75822
33 -5.8571 1.71919
34 -5.8536 1.69914
35 -5.8429 1.63385
36 -5.8325 1.56569
37 -5.8294 1.54419
38 -5.8142 1.43413
39 -5.8057 1.36917
40 -5.7925 1.26409
41 -5.7918 1.25874
42 -5.7751 1.12049
43 -5.7682 1.06233
44 -5.7662 1.04554
45 -5.7606 0.99809
46 -5.7562 0.96056
47 -5.7429 0.84934
48 -5.7361 0.79243
49 -5.7155 0.62700
50 -5.7094 0.58035
51 -5.7014 0.52121
52 -5.6932 0.46222
53 -5.6883 0.42871
54 -5.6837 0.39811
55 -5.6832 0.39487
56 -5.6741 0.33704
57 -5.6718 0.32320
58 -5.6678 0.29915
59 -5.6130 0.05454
60 -5.5837 -0.01766
61 -5.5682 -0.04166
62 -5.5339 -0.06809
63 -5.5166 -0.07091
64 -5.3896 -0.02475
65 -5.3683 -0.01801
66 -5.1124 -0.00005
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.000 0.001 0.000
27.886 38.925 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.207 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.207 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.520 0.188 -0.019 -0.016 -0.001 0.003 0.005 0.001
0.188 0.024 0.006 -0.002 -0.001 0.001 0.001 0.000
-0.019 0.006 0.497 -0.039 -0.031 0.029 -0.002 -0.001
-0.016 -0.002 -0.039 0.437 -0.033 -0.002 0.027 -0.002
-0.001 -0.001 -0.031 -0.033 0.501 -0.001 -0.002 0.031
0.003 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -140.32722 33.72113 -277.05789 -176.52816 -167.93155 -8.13822
Hartree 833.76673 944.51480 702.03066 -123.66627 -90.38291 -12.69219
E(xc) -294.99385 -294.90350 -295.66919 -0.62252 -0.59060 0.13200
Local -1566.86828 -1858.84102 -1297.24048 292.35222 263.94653 18.60558
n-local -18.15309 -13.53993 -11.81832 0.73958 2.27905 -1.91272
augment 11.72017 11.21218 11.43323 0.43906 0.70335 1.10228
Kinetic 1146.86540 1145.53360 1142.09348 12.39517 -5.24460 5.32863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0838452 -26.3964336 -20.3222112 5.1090907 2.7792682 2.4253625
in kB -7.1479265 -8.5437914 -6.5777346 1.6536706 0.8995718 0.7850224
external PRESSURE = -7.4231508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.270E+01 -.853E+00 0.161E+02 -.277E+01 0.713E+00 -.163E+02 0.107E+00 0.191E+00 0.358E+00 -.338E-02 0.118E-02 0.316E-04
0.113E+02 -.633E+02 0.495E+02 -.120E+02 0.586E+02 -.474E+02 0.109E+01 0.441E+01 -.102E+01 0.249E-02 0.259E-02 -.353E-02
-.154E+01 0.248E+02 0.522E+01 0.167E+01 -.281E+02 -.516E+01 -.176E+00 0.430E+01 -.354E-01 -.267E-02 -.563E-03 -.599E-03
0.202E+02 -.163E+02 0.651E+01 -.302E+02 0.295E+02 -.114E+02 0.101E+02 -.134E+02 0.500E+01 0.325E-02 -.143E-02 0.159E-02
-.893E+01 -.612E+01 0.165E+01 0.104E+02 0.745E+01 -.114E+01 -.197E+01 -.202E+01 -.781E+00 0.702E-03 -.237E-02 -.147E-02
0.192E+02 -.301E+02 0.162E+02 -.217E+02 0.438E+02 -.229E+02 0.267E+01 -.151E+02 0.772E+01 -.163E-02 -.181E-02 0.118E-02
0.155E+02 -.117E+02 0.158E+02 -.312E+02 0.156E+02 -.223E+02 0.159E+02 -.371E+01 0.646E+01 0.611E-03 -.755E-04 -.858E-03
0.357E+01 0.546E+01 0.224E+02 -.342E+00 0.104E+01 -.346E+02 -.368E+01 -.727E+01 0.144E+02 0.110E-02 -.493E-03 -.137E-02
-.178E+02 0.250E+01 -.552E+01 0.329E+02 -.331E+01 -.281E+01 -.154E+02 0.864E+00 0.852E+01 -.496E-03 0.107E-02 0.157E-02
0.163E+02 0.440E+02 -.376E+02 -.169E+02 -.492E+02 0.419E+02 0.950E+00 0.564E+01 -.478E+01 0.292E-02 -.187E-02 -.906E-03
-.494E+02 -.199E+02 0.456E+02 0.571E+02 0.159E+02 -.530E+02 -.110E+02 0.514E+01 0.110E+02 0.509E-02 0.805E-02 -.451E-02
-.763E+01 0.642E+02 -.398E+02 0.793E+01 -.652E+02 0.400E+02 -.203E+00 0.161E+01 -.735E+00 0.452E-02 0.546E-04 -.393E-03
0.136E+01 -.384E+01 -.112E+01 -.439E+01 0.512E+01 0.286E+01 0.426E+01 -.169E+01 -.223E+01 -.445E-02 0.218E-02 -.334E-02
-.625E+01 -.118E+02 -.359E+02 0.685E+01 0.118E+02 0.364E+02 -.759E+00 0.795E-01 -.612E+00 -.700E-02 0.189E-03 -.761E-03
0.329E+02 -.135E+01 -.206E+02 -.369E+02 0.157E+01 0.228E+02 0.436E+01 -.277E+00 -.241E+01 -.457E-02 0.548E-03 0.275E-02
-.346E+01 -.181E+01 -.344E+01 0.340E+01 0.176E+01 0.341E+01 0.126E-01 0.184E-01 0.135E-01 -.725E-03 -.401E-03 -.158E-03
0.126E+01 0.129E+01 -.908E+00 -.130E+01 -.131E+01 0.910E+00 0.894E-02 0.162E-01 0.226E-01 -.130E-02 0.215E-03 0.161E-03
-.416E+01 -.228E+00 -.460E+01 0.325E+01 0.719E+00 0.412E+01 -.128E+00 0.104E+00 -.903E-01 0.104E-03 0.306E-03 0.939E-04
0.168E+02 -.103E+02 -.291E+01 -.162E+02 0.978E+01 0.282E+01 0.214E+01 -.129E+01 -.596E+00 -.119E-02 0.191E-02 -.469E-03
0.172E+02 -.177E+02 -.243E+02 -.150E+02 0.164E+02 0.219E+02 0.593E+00 -.218E+00 -.797E+00 0.572E-03 0.173E-02 -.823E-03
-.217E+01 -.519E+01 -.253E+01 0.217E+01 0.516E+01 0.253E+01 -.113E-01 0.972E-02 -.387E-02 0.120E-02 -.443E-04 0.321E-03
0.970E+01 0.237E+02 -.231E+02 -.987E+01 -.240E+02 0.237E+02 0.809E+00 0.215E+01 -.250E+01 0.556E-03 0.301E-03 -.926E-03
-.135E+02 -.399E+01 0.483E+01 0.131E+02 0.406E+01 -.469E+01 -.227E+01 0.708E+00 0.519E+00 -.552E-03 0.261E-02 -.469E-03
0.536E+01 0.633E+01 -.166E+01 -.526E+01 -.622E+01 0.171E+01 -.393E-01 -.156E-01 -.234E-01 -.123E-02 0.514E-03 0.200E-03
-.311E+02 0.127E+02 -.167E+02 0.348E+02 -.140E+02 0.186E+02 -.398E+01 0.181E+01 -.229E+01 0.134E-03 0.876E-04 -.298E-03
0.107E+00 0.310E+02 -.110E+02 0.438E+00 -.336E+02 0.123E+02 -.758E+00 0.404E+01 -.191E+01 -.574E-03 0.197E-03 0.214E-03
0.211E+01 -.101E+01 0.829E+01 -.414E+01 0.162E+01 -.809E+01 0.137E+01 -.237E+00 0.263E+00 0.295E-04 0.325E-03 -.520E-03
0.259E+00 -.444E+01 0.524E+01 -.222E+00 0.385E+01 -.478E+01 0.162E-01 -.823E-01 0.656E-01 0.331E-03 -.330E-03 -.882E-04
0.928E+00 0.455E+00 0.162E+01 -.943E+00 -.443E+00 -.162E+01 0.267E-02 0.635E-02 0.115E-01 0.893E-03 0.109E-03 -.452E-03
-.147E+01 -.910E+01 -.492E+01 0.203E+01 0.814E+01 0.499E+01 0.446E-01 -.177E+00 -.981E-01 0.530E-03 0.652E-03 0.276E-04
0.452E+01 0.864E+00 0.648E+00 -.446E+01 -.821E+00 -.595E+00 0.324E-01 0.511E-02 -.114E-01 0.381E-03 -.461E-03 0.992E-03
-.163E+01 -.161E+01 0.550E+01 0.181E+01 0.123E+01 -.518E+01 0.191E-01 -.394E-01 0.267E-01 -.810E-03 -.777E-03 -.925E-04
-.132E+01 -.128E+01 0.427E+01 0.133E+01 0.123E+01 -.420E+01 -.101E-01 0.917E-02 0.266E-01 -.319E-03 0.173E-03 -.405E-04
0.535E+01 -.357E+01 -.321E+01 -.522E+01 0.353E+01 0.300E+01 0.355E-02 -.118E-01 -.375E-01 -.116E-03 -.903E-03 0.191E-03
-.266E+01 -.481E+01 0.559E+01 0.253E+01 0.506E+01 -.573E+01 -.495E-01 0.394E-01 -.849E-01 -.816E-03 -.285E-03 -.265E-03
-.102E+02 0.297E+00 -.753E+01 0.123E+02 -.163E+01 0.933E+01 -.224E+01 0.130E+01 -.209E+01 0.413E-04 0.518E-03 -.426E-03
-.256E+01 -.706E+01 0.122E+02 0.154E+01 0.805E+01 -.139E+02 0.657E+00 -.103E+01 0.188E+01 -.804E-04 0.425E-03 -.382E-03
-.206E+02 0.301E+02 -.113E+02 0.233E+02 -.338E+02 0.127E+02 -.293E+01 0.391E+01 -.151E+01 -.490E-02 0.710E-02 -.249E-02
-----------------------------------------------------------------------------------------------
0.461E+00 0.102E+02 -.316E+02 0.000E+00 0.000E+00 -.533E-14 -.444E+00 -.103E+02 0.316E+02 -.113E-01 0.212E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.031666 0.051807 0.117624
20.99293 3.38687 7.05866 0.436710 -0.300718 0.987734
8.30298 2.13115 10.58783 -0.053836 0.991187 0.023521
21.91969 7.87244 1.21753 0.157327 -0.191040 0.065705
1.54450 14.35487 7.09138 -0.491672 -0.696439 -0.273441
4.16600 12.13806 11.93373 0.210899 -1.444635 0.988197
14.87415 11.93450 9.12671 0.304231 0.151024 -0.095732
0.97993 11.46333 6.01404 -0.448574 -0.770554 2.187454
11.70623 4.88528 3.07546 -0.338043 0.049075 0.191744
20.98472 1.93517 8.11768 0.337436 0.454827 -0.528719
15.48102 5.27735 13.07017 -3.258519 1.092406 3.589328
14.85019 3.11897 -0.04224 0.101889 0.628446 -0.470383
9.25170 8.18631 12.29156 1.226178 -0.409628 -0.494749
6.62741 11.17150 15.05414 -0.162938 0.003785 -0.182937
10.69588 4.95051 3.63775 0.346294 -0.054293 -0.215208
9.88654 13.80413 1.04113 -0.041822 -0.032646 -0.013815
6.03174 3.78526 2.17868 -0.032403 -0.007108 0.024901
2.25964 3.81053 10.05964 -1.043786 0.595732 -0.573015
7.67422 4.46000 10.80915 2.702987 -1.817886 -0.688828
14.42782 5.78277 14.26670 2.890330 -1.491612 -3.156236
16.70079 9.47234 14.67334 -0.005958 -0.017735 -0.007389
0.67330 10.64747 6.98712 0.639372 1.910947 -1.872161
8.53810 3.98774 10.59082 -2.658223 0.783998 0.660517
5.24655 7.69780 13.56969 0.054294 0.096316 0.023090
15.82483 11.51907 9.66151 -0.337179 0.500313 -0.445881
4.36113 11.05377 12.42722 -0.213435 1.368744 -0.603664
11.53132 7.36600 11.83515 -0.666177 0.373256 0.466538
15.15971 14.38026 7.30379 0.053228 -0.668723 0.526556
17.89538 8.95107 6.57378 -0.011766 0.018349 0.016325
0.43583 4.73480 9.06839 0.602362 -1.131965 -0.026397
0.54541 9.68953 12.03813 0.100691 0.047606 0.042246
7.08233 13.54204 9.04809 0.197637 -0.418565 0.349136
2.29553 2.01382 3.80569 -0.003054 -0.043254 0.089851
2.35092 12.61984 0.40093 0.133418 -0.055025 -0.243935
8.16104 11.09747 10.62682 -0.184120 0.288129 -0.224008
13.13200 6.83986 12.56866 -0.055351 -0.033711 -0.290629
12.55639 7.17202 12.02635 -0.361240 -0.042255 0.176577
0.57894 6.99165 1.55945 -0.158853 0.221844 -0.119916
-----------------------------------------------------------------------------------
total drift: 0.005193 0.007425 0.004900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.3428541799 eV
energy without entropy= -61.3485959913 energy(sigma->0) = -62.01143478
d Force =-0.1945351E+01[-0.183E+01,-0.206E+01] d Energy =-0.1962028E+01 0.167E-01
d Force = 0.3302417E+02[ 0.293E+02, 0.368E+02] d Ewald = 0.3276685E+02 0.257E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.464E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 172.6040
eigenvalue spectrum of G is843.5068 16.1771 0.5240 1.4060 1.4060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.8013612E+00 (-0.1358725E+02)
number of electron 88.0000029 magnetization
augmentation part 1.7182167 magnetization
free energy = -0.631442100998E+02 energy without entropy= -0.622063183036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2446099E+02 (-0.9299930E+01)
number of electron 88.0000110 magnetization
augmentation part 2.1661542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1659
0.1659
free energy = -0.876052046496E+02 energy without entropy= -0.875567475016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9902007E+01 (-0.2645332E+01)
number of electron 88.0000017 magnetization
augmentation part 2.4957392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1463
0.1900 0.1026
free energy = -0.777031978214E+02 energy without entropy= -0.777051804353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.7417643E+01 (-0.1259264E+01)
number of electron 88.0000019 magnetization
augmentation part 2.1900131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
0.1586 0.1586 0.0798
free energy = -0.702855551186E+02 energy without entropy= -0.700670346304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3817308E+01 (-0.6136118E+00)
number of electron 88.0000041 magnetization
augmentation part 2.4732658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.1531 0.1531 0.1148 0.0594
free energy = -0.664682473941E+02 energy without entropy= -0.659030909968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1844990E+01 (-0.4901760E+00)
number of electron 88.0000023 magnetization
augmentation part 1.9820811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1357
0.2185 0.2185 0.0979 0.0979 0.0454
free energy = -0.646232576442E+02 energy without entropy= -0.640145188369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9595956E-02 (-0.3247142E+00)
number of electron 88.0000040 magnetization
augmentation part 1.7688299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1392
0.2611 0.2611 0.1021 0.1021 0.0702 0.0384
free energy = -0.646328536001E+02 energy without entropy= -0.640631217725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5837512E+00 (-0.2101691E+00)
number of electron 88.0000028 magnetization
augmentation part 2.1253506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.2867 0.2867 0.1110 0.1110 0.0909 0.0467 0.0336
free energy = -0.640491023568E+02 energy without entropy= -0.633525086496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3127226E+00 (-0.1911280E+00)
number of electron 88.0000029 magnetization
augmentation part 2.1870962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.3914 0.3914 0.2395 0.1055 0.1055 0.0557 0.0413 0.0317
free energy = -0.637363797091E+02 energy without entropy= -0.628749248649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2223069E+00 (-0.3551084E+00)
number of electron 88.0000061 magnetization
augmentation part 1.4759674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1673
0.4193 0.4193 0.2688 0.1305 0.0907 0.0609 0.0497 0.0387 0.0281
free energy = -0.639586865713E+02 energy without entropy= -0.630653111346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4162899E+00 (-0.2322761E+00)
number of electron 88.0000018 magnetization
augmentation part 1.8387038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1680
0.4458 0.4458 0.2970 0.1473 0.0920 0.0920 0.0579 0.0410 0.0344 0.0271
free energy = -0.635423966326E+02 energy without entropy= -0.627111634139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2162674E-02 (-0.2009936E+00)
number of electron 88.0000024 magnetization
augmentation part 2.1569634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1736
0.5030 0.5030 0.2318 0.2318 0.1400 0.0821 0.0636 0.0567 0.0376 0.0336
0.0264
free energy = -0.635402339582E+02 energy without entropy= -0.628105550740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7844735E-01 (-0.2132890E+00)
number of electron 88.0000040 magnetization
augmentation part 2.0439855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1758
0.5339 0.5339 0.2745 0.2745 0.1343 0.0828 0.0828 0.0551 0.0443 0.0346
0.0326 0.0265
free energy = -0.634617866075E+02 energy without entropy= -0.627506507759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1293694E+00 (-0.9592341E-01)
number of electron 87.9999993 magnetization
augmentation part 1.1727442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1719
0.5394 0.5394 0.3020 0.3020 0.1530 0.0864 0.0864 0.0558 0.0448 0.0395
0.0341 0.0271 0.0245
free energy = -0.635911560524E+02 energy without entropy= -0.626101166281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2861382E+00 (-0.1440962E+00)
number of electron 88.0000037 magnetization
augmentation part 2.0407290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
0.5530 0.5530 0.3096 0.3096 0.1589 0.0943 0.0943 0.0591 0.0591 0.0431
0.0359 0.0319 0.0258 0.0219
free energy = -0.633050178876E+02 energy without entropy= -0.624681871767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3104167E-01 (-0.4088453E-01)
number of electron 88.0000040 magnetization
augmentation part 2.0059828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1841
0.6233 0.6233 0.3396 0.3396 0.2426 0.1502 0.0850 0.0850 0.0593 0.0539
0.0428 0.0354 0.0329 0.0262 0.0228
free energy = -0.632739762197E+02 energy without entropy= -0.623389334498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3750418E-01 (-0.1837016E-01)
number of electron 88.0000037 magnetization
augmentation part 2.0059239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1948
0.7096 0.7096 0.3759 0.3759 0.2694 0.1522 0.0879 0.0879 0.0750 0.0585
0.0549 0.0427 0.0353 0.0326 0.0262 0.0226
free energy = -0.633114803961E+02 energy without entropy= -0.623506961510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2470207E-01 (-0.4833146E-01)
number of electron 88.0000034 magnetization
augmentation part 2.0286639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
0.8471 0.8471 0.4019 0.4019 0.2840 0.1602 0.1602 0.0862 0.0862 0.0567
0.0567 0.0499 0.0420 0.0352 0.0327 0.0262 0.0227
free energy = -0.633361824654E+02 energy without entropy= -0.625103425638E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1735832E-01 (-0.2048298E-01)
number of electron 88.0000035 magnetization
augmentation part 2.2127150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2187
0.9445 0.9445 0.4203 0.4203 0.2408 0.2408 0.1590 0.0872 0.0872 0.0706
0.0566 0.0531 0.0531 0.0422 0.0351 0.0327 0.0262 0.0227
free energy = -0.633535407845E+02 energy without entropy= -0.625566533064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6453169E-01 (-0.1764789E-01)
number of electron 88.0000035 magnetization
augmentation part 2.0414247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.1363 1.1363 0.4508 0.4508 0.2979 0.2979 0.1446 0.1446 0.0860 0.0860
0.0632 0.0579 0.0520 0.0520 0.0420 0.0352 0.0327 0.0262 0.0227
free energy = -0.632890090938E+02 energy without entropy= -0.624095797701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1725835E-01 (-0.1477909E-01)
number of electron 88.0000036 magnetization
augmentation part 2.1283719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2562
1.2771 1.2771 0.4774 0.4774 0.3366 0.3366 0.1569 0.1569 0.0859 0.0859
0.0823 0.0572 0.0572 0.0500 0.0500 0.0421 0.0352 0.0327 0.0262 0.0227
free energy = -0.633062674446E+02 energy without entropy= -0.624654643114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5500085E-01 (-0.1990970E-01)
number of electron 88.0000030 magnetization
augmentation part 1.9579867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2499
1.2868 1.2868 0.4811 0.4811 0.3439 0.3439 0.1571 0.1571 0.1007 0.0859
0.0859 0.0612 0.0612 0.0531 0.0531 0.0509 0.0421 0.0352 0.0327 0.0262
0.0227
free energy = -0.632512665986E+02 energy without entropy= -0.622817427261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4297073E-02 (-0.1182899E-01)
number of electron 88.0000030 magnetization
augmentation part 1.9777647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
1.2735 1.2735 0.4835 0.4835 0.3500 0.3500 0.1686 0.1535 0.1535 0.0871
0.0871 0.0764 0.0627 0.0546 0.0546 0.0509 0.0474 0.0421 0.0352 0.0327
0.0262 0.0227
free energy = -0.632555636717E+02 energy without entropy= -0.622547044203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2293304E-02 (-0.2275808E-02)
number of electron 88.0000029 magnetization
augmentation part 1.9102053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
1.2196 1.2196 0.5502 0.4797 0.4797 0.3193 0.3147 0.3147 0.1552 0.1552
0.0863 0.0863 0.0812 0.0571 0.0571 0.0520 0.0520 0.0496 0.0421 0.0352
0.0327 0.0262 0.0227
free energy = -0.632532703681E+02 energy without entropy= -0.622384424847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1978248E-01 (-0.5864417E-02)
number of electron 88.0000030 magnetization
augmentation part 1.9538613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2735
1.3630 1.0989 1.0989 0.4699 0.4699 0.3576 0.3240 0.3240 0.1559 0.1559
0.0863 0.0863 0.0820 0.0654 0.0586 0.0536 0.0529 0.0529 0.0488 0.0421
0.0352 0.0327 0.0262 0.0227
free energy = -0.632730528510E+02 energy without entropy= -0.622783159616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9195298E-02 (-0.6456618E-02)
number of electron 88.0000029 magnetization
augmentation part 1.9147741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2829
1.7547 1.0453 1.0453 0.4673 0.4673 0.4454 0.3233 0.3233 0.1573 0.1526
0.1526 0.0864 0.0864 0.0808 0.0227 0.0262 0.0327 0.0352 0.0421 0.0584
0.0584 0.0538 0.0538 0.0513 0.0495
free energy = -0.632638575531E+02 energy without entropy= -0.622474655868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1206794E-02 (-0.3087508E-02)
number of electron 88.0000030 magnetization
augmentation part 1.9057287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2883
1.9855 1.0252 1.0252 0.5415 0.4675 0.4675 0.3289 0.3289 0.2083 0.1557
0.1557 0.0864 0.0864 0.0812 0.0708 0.0227 0.0262 0.0327 0.0352 0.0421
0.0581 0.0581 0.0489 0.0522 0.0522 0.0533
free energy = -0.632626507591E+02 energy without entropy= -0.622492146194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3142127E-02 (-0.2429489E-02)
number of electron 88.0000030 magnetization
augmentation part 1.8386609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
2.1079 1.0345 1.0345 0.6420 0.4727 0.4727 0.3335 0.3335 0.2390 0.1569
0.1569 0.1198 0.0863 0.0863 0.0812 0.0227 0.0262 0.0327 0.0352 0.0421
0.0624 0.0589 0.0552 0.0534 0.0534 0.0497 0.0497
free energy = -0.632595086322E+02 energy without entropy= -0.622159548307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2145444E-02 (-0.1377378E-02)
number of electron 88.0000029 magnetization
augmentation part 1.8329588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
2.2000 1.0721 1.0721 0.6502 0.4751 0.4751 0.3285 0.3285 0.2842 0.1580
0.1580 0.1406 0.0863 0.0863 0.0804 0.0776 0.0227 0.0262 0.0327 0.0352
0.0421 0.0603 0.0563 0.0563 0.0534 0.0534 0.0499 0.0504
free energy = -0.632573631881E+02 energy without entropy= -0.622191255153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3454140E-02 (-0.1173172E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8050357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
2.2393 1.1958 1.1958 0.6537 0.6537 0.4752 0.4752 0.2994 0.2994 0.2143
0.1691 0.1446 0.1446 0.0864 0.0864 0.0812 0.0227 0.0262 0.0327 0.0352
0.0650 0.0421 0.0575 0.0575 0.0525 0.0525 0.0536 0.0481 0.0481
free energy = -0.632608173286E+02 energy without entropy= -0.622124823429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2467288E-02 (-0.1937141E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8487618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.2908 1.2235 1.2235 0.7332 0.7332 0.4740 0.4740 0.3057 0.3057 0.2257
0.1664 0.1456 0.1456 0.0863 0.0863 0.0814 0.0227 0.0262 0.0712 0.0327
0.0352 0.0652 0.0421 0.0573 0.0573 0.0537 0.0524 0.0524 0.0479 0.0479
free energy = -0.632583500406E+02 energy without entropy= -0.622378513598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8000237E-03 (-0.4972890E-03)
number of electron 88.0000029 magnetization
augmentation part 1.8734518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
2.4176 1.1853 1.1853 0.7587 0.7587 0.4747 0.4747 0.4460 0.3000 0.3000
0.2200 0.1703 0.1458 0.1458 0.0864 0.0864 0.0811 0.0227 0.0262 0.0327
0.0352 0.0665 0.0421 0.0590 0.0590 0.0565 0.0526 0.0526 0.0532 0.0479
0.0479
free energy = -0.632591500643E+02 energy without entropy= -0.622433153572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 33) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1037958E-02 (-0.1507787E-03)
number of electron 88.0000028 magnetization
augmentation part 1.8632526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3123
2.4091 1.1806 1.1806 0.7753 0.7753 0.4747 0.4747 0.4726 0.3003 0.3003
0.2194 0.1706 0.1459 0.1459 0.0864 0.0864 0.0811 0.0227 0.0262 0.0327
0.0352 0.0675 0.0421 0.0608 0.0596 0.0578 0.0563 0.0526 0.0526 0.0531
0.0479 0.0479
free energy = -0.632601880221E+02 energy without entropy= -0.622376599281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3682862E-03 (-0.7727425E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8664540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3283
2.4312 1.1943 1.1943 0.8722 0.8722 0.6361 0.4744 0.4744 0.4276 0.3030
0.3030 0.2231 0.1687 0.1458 0.1458 0.0864 0.0864 0.0811 0.0227 0.0262
0.0327 0.0352 0.0663 0.0421 0.0628 0.0585 0.0585 0.0562 0.0526 0.0526
0.0529 0.0479 0.0479
free energy = -0.632598197358E+02 energy without entropy= -0.622409818509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2876681E-03 (-0.4506444E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8563195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3417
2.4858 1.1987 1.1987 1.0469 1.0469 0.4748 0.4748 0.5930 0.5559 0.3019
0.3019 0.2815 0.2268 0.1686 0.1458 0.1458 0.0864 0.0864 0.0811 0.0227
0.0262 0.0327 0.0352 0.0664 0.0421 0.0622 0.0584 0.0584 0.0561 0.0526
0.0526 0.0529 0.0479 0.0479
free energy = -0.632601074039E+02 energy without entropy= -0.622358828453E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 36) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1768560E-05 (-0.9333898E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8563195 magnetization
free energy = -0.632601091725E+02 energy without entropy= -0.622380327729E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0431 2 -94.5067 3 -62.7774 4 -62.0690 5 -62.9347
6 -62.2503 7 -62.1117 8 -61.8719 9 -62.0023 10 -60.2866
11 -80.3693 12 -80.1741 13 -79.9751 14 -79.9576 15 -43.4390
16 -41.7604 17 -41.4203 18 -41.5644 19 -43.0713 20 -42.1927
21 -41.6175 22 -42.9511 23 -42.9402 24 -41.6373 25 -42.7636
26 -42.7604 27 -43.1872 28 -41.3841 29 -41.3953 30 -41.7779
31 -41.4453 32 -41.6432 33 -41.4674 34 -41.6378 35 -41.9693
36 -43.3844 37 -43.3200 38 -43.1841
E-fermi : -5.7611 XC(G=0): -1.9955 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1206 2.00000
2 -20.7334 2.00000
3 -20.6658 2.00000
4 -20.6265 2.00000
5 -16.3774 2.00000
6 -16.2177 2.00000
7 -15.9600 2.00000
8 -15.9510 2.00000
9 -15.8587 2.00000
10 -15.4112 2.00000
11 -14.8044 2.00000
12 -14.1209 2.00000
13 -12.8321 2.00000
14 -12.6929 2.00000
15 -11.0669 2.00000
16 -9.3755 2.00000
17 -8.1387 2.00000
18 -8.0395 2.00000
19 -8.0354 2.00000
20 -7.9969 2.00000
21 -7.9419 2.00000
22 -7.9114 2.00000
23 -7.0632 2.00000
24 -6.5669 2.00000
25 -6.3903 2.00008
26 -6.2208 2.00543
27 -6.0617 2.05500
28 -5.9924 2.06936
29 -5.8981 1.90922
30 -5.8816 1.84233
31 -5.8804 1.83717
32 -5.8574 1.72001
33 -5.8533 1.69630
34 -5.8504 1.67900
35 -5.8436 1.63714
36 -5.8318 1.55898
37 -5.8300 1.54701
38 -5.8149 1.43755
39 -5.8049 1.36152
40 -5.7945 1.27880
41 -5.7923 1.26076
42 -5.7751 1.11821
43 -5.7699 1.07488
44 -5.7655 1.03725
45 -5.7614 1.00255
46 -5.7576 0.97107
47 -5.7461 0.87350
48 -5.7373 0.80032
49 -5.7136 0.61090
50 -5.7095 0.57929
51 -5.7008 0.51484
52 -5.6942 0.46754
53 -5.6889 0.43124
54 -5.6844 0.40086
55 -5.6836 0.39574
56 -5.6764 0.34973
57 -5.6735 0.33202
58 -5.6686 0.30274
59 -5.6069 0.03563
60 -5.5843 -0.01698
61 -5.5775 -0.02878
62 -5.5340 -0.06814
63 -5.5194 -0.07083
64 -5.3290 -0.00920
65 -5.0738 -0.00001
66 -5.0417 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.000 0.001 0.000
27.886 38.924 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.000 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.523 0.187 -0.020 -0.015 -0.002 0.003 0.005 0.001
0.187 0.024 0.006 -0.002 -0.002 0.001 0.001 0.000
-0.020 0.006 0.501 -0.038 -0.032 0.030 -0.002 -0.001
-0.015 -0.002 -0.038 0.440 -0.033 -0.002 0.027 -0.002
-0.002 -0.002 -0.032 -0.033 0.505 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -139.22494 39.93280 -273.51915 -177.78658 -173.02353 -9.43306
Hartree 835.59316 945.79379 704.17476 -123.86895 -91.01556 -11.38832
E(xc) -295.68732 -295.66233 -296.39218 -0.65613 -0.57873 0.14104
Local -1571.67604 -1864.24681 -1303.89990 294.11204 268.65626 17.46339
n-local -19.92436 -13.82049 -13.50119 1.01468 2.36372 -1.76753
augment 11.64535 11.05541 11.31231 0.42993 0.72261 1.11692
Kinetic 1151.30119 1146.18617 1146.63077 12.15568 -5.64247 5.06679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0666573 -24.8551574 -19.2882805 5.4006576 1.4823070 1.1992346
in kB -7.1423633 -8.0449232 -6.2430800 1.7480427 0.4797815 0.3881589
external PRESSURE = -7.1434555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.281E+01 -.939E+00 0.159E+02 -.289E+01 0.775E+00 -.162E+02 0.111E+00 0.200E+00 0.342E+00 0.212E-03 0.196E-01 -.163E-02
0.112E+02 -.670E+02 0.509E+02 -.119E+02 0.615E+02 -.484E+02 0.114E+01 0.563E+01 -.171E+01 -.297E-02 0.542E-01 -.410E-01
-.151E+01 0.268E+02 0.521E+01 0.174E+01 -.302E+02 -.522E+01 -.305E+00 0.427E+01 0.104E-01 0.631E-03 -.248E-01 0.272E-01
0.199E+02 -.161E+02 0.646E+01 -.298E+02 0.292E+02 -.113E+02 0.101E+02 -.134E+02 0.499E+01 0.288E-01 0.794E-02 -.358E-02
-.909E+01 -.518E+01 0.241E+01 0.105E+02 0.634E+01 -.199E+01 -.194E+01 -.171E+01 -.635E+00 0.362E-01 -.177E-01 -.273E-02
0.188E+02 -.295E+02 0.155E+02 -.220E+02 0.432E+02 -.229E+02 0.321E+01 -.149E+02 0.815E+01 0.105E+00 -.254E-01 0.110E+00
0.141E+02 -.111E+02 0.152E+02 -.291E+02 0.145E+02 -.214E+02 0.159E+02 -.344E+01 0.648E+01 -.282E-01 0.635E-02 0.510E-02
0.211E+01 0.139E+01 0.265E+02 0.176E+01 0.676E+01 -.407E+02 -.389E+01 -.774E+01 0.148E+02 0.235E-01 -.234E-01 -.125E-01
-.190E+02 0.269E+01 -.486E+01 0.346E+02 -.350E+01 -.372E+01 -.155E+02 0.831E+00 0.852E+01 -.404E-02 -.417E-02 -.260E-01
0.170E+02 0.470E+02 -.384E+02 -.176E+02 -.520E+02 0.425E+02 0.995E+00 0.511E+01 -.435E+01 -.543E-02 -.246E-01 0.157E-01
-.498E+02 -.208E+02 0.470E+02 0.577E+02 0.167E+02 -.547E+02 -.112E+02 0.531E+01 0.114E+02 -.364E-01 -.538E-01 0.475E-01
-.766E+01 0.658E+02 -.410E+02 0.798E+01 -.668E+02 0.413E+02 -.182E+00 0.175E+01 -.836E+00 -.199E-01 -.282E-01 0.131E-02
0.283E+01 -.498E+01 -.832E+00 -.603E+01 0.625E+01 0.248E+01 0.461E+01 -.182E+01 -.225E+01 -.744E-01 0.100E+00 0.103E+00
-.501E+01 -.119E+02 -.341E+02 0.546E+01 0.119E+02 0.344E+02 -.567E+00 0.361E-01 -.399E+00 0.164E-01 0.192E-01 -.319E-02
0.337E+02 -.129E+01 -.210E+02 -.385E+02 0.155E+01 0.237E+02 0.466E+01 -.286E+00 -.257E+01 -.276E-01 0.133E-02 0.818E-02
-.346E+01 -.193E+01 -.335E+01 0.343E+01 0.190E+01 0.333E+01 0.124E-01 0.189E-01 0.131E-01 -.266E-01 -.205E-01 -.937E-02
0.129E+01 0.132E+01 -.870E+00 -.133E+01 -.134E+01 0.879E+00 0.907E-02 0.161E-01 0.226E-01 0.299E-02 -.151E-02 -.612E-02
-.442E+01 -.281E+00 -.481E+01 0.346E+01 0.776E+00 0.430E+01 -.139E+00 0.108E+00 -.975E-01 0.955E-02 0.120E-02 0.721E-02
0.184E+02 -.122E+02 -.336E+01 -.194E+02 0.125E+02 0.364E+01 0.278E+01 -.169E+01 -.758E+00 0.241E-02 -.465E-02 0.811E-02
0.175E+02 -.184E+02 -.250E+02 -.152E+02 0.171E+02 0.226E+02 0.619E+00 -.241E+00 -.839E+00 -.767E-02 -.884E-02 0.797E-02
-.219E+01 -.520E+01 -.251E+01 0.220E+01 0.517E+01 0.250E+01 -.112E-01 0.925E-02 -.384E-02 -.347E-02 0.433E-03 0.106E-02
0.108E+02 0.265E+02 -.270E+02 -.118E+02 -.289E+02 0.303E+02 0.115E+01 0.302E+01 -.362E+01 0.962E-03 -.139E-01 0.111E-01
-.147E+02 -.350E+01 0.507E+01 0.158E+02 0.298E+01 -.531E+01 -.291E+01 0.107E+01 0.680E+00 0.123E-02 -.636E-02 0.699E-02
0.531E+01 0.608E+01 -.159E+01 -.524E+01 -.600E+01 0.162E+01 -.392E-01 -.155E-01 -.239E-01 0.169E-01 0.335E-01 0.172E-01
-.299E+02 0.123E+02 -.165E+02 0.326E+02 -.132E+02 0.179E+02 -.362E+01 0.166E+01 -.214E+01 0.117E-02 -.148E-02 0.546E-02
-.197E+01 0.306E+02 -.128E+02 0.270E+01 -.337E+02 0.144E+02 -.967E+00 0.412E+01 -.212E+01 0.402E-01 -.793E-02 0.449E-01
0.157E+01 -.105E+01 0.812E+01 -.378E+01 0.171E+01 -.793E+01 0.139E+01 -.262E+00 0.260E+00 -.358E-02 0.259E-02 0.570E-02
0.208E+00 -.475E+01 0.544E+01 -.162E+00 0.411E+01 -.494E+01 0.160E-01 -.919E-01 0.726E-01 -.653E-02 0.969E-03 -.170E-02
0.933E+00 0.476E+00 0.162E+01 -.947E+00 -.465E+00 -.161E+01 0.385E-02 0.663E-02 0.114E-01 -.252E-03 0.765E-03 -.134E-02
-.163E+01 -.944E+01 -.512E+01 0.222E+01 0.846E+01 0.521E+01 0.452E-01 -.185E+00 -.104E+00 -.740E-03 0.145E-01 0.232E-02
0.453E+01 0.923E+00 0.568E+00 -.446E+01 -.870E+00 -.521E+00 0.347E-01 0.633E-02 -.126E-01 0.794E-02 0.115E-02 0.451E-02
-.165E+01 -.170E+01 0.538E+01 0.183E+01 0.129E+01 -.506E+01 0.198E-01 -.439E-01 0.297E-01 0.332E-02 -.270E-02 0.916E-02
-.133E+01 -.124E+01 0.434E+01 0.133E+01 0.119E+01 -.427E+01 -.910E-02 0.941E-02 0.262E-01 0.812E-02 -.206E-02 -.840E-02
0.513E+01 -.352E+01 -.320E+01 -.503E+01 0.349E+01 0.299E+01 0.433E-02 -.117E-01 -.390E-01 0.314E-01 -.878E-02 -.895E-03
-.250E+01 -.474E+01 0.529E+01 0.236E+01 0.502E+01 -.548E+01 -.519E-01 0.441E-01 -.865E-01 -.651E-02 0.537E-02 0.273E-01
-.106E+02 0.240E+00 -.694E+01 0.128E+02 -.154E+01 0.862E+01 -.229E+01 0.129E+01 -.199E+01 -.753E-02 0.733E-03 0.300E-02
-.265E+01 -.679E+01 0.119E+02 0.174E+01 0.771E+01 -.134E+02 0.668E+00 -.988E+00 0.178E+01 -.622E-02 0.144E-02 0.411E-02
-.204E+02 0.299E+02 -.112E+02 0.231E+02 -.334E+02 0.125E+02 -.287E+01 0.385E+01 -.148E+01 0.443E-02 0.700E-02 -.315E-02
-----------------------------------------------------------------------------------------------
-.112E+01 0.845E+01 -.319E+02 0.391E-13 0.568E-13 0.355E-14 0.106E+01 -.846E+01 0.316E+02 0.738E-01 -.279E-02 0.362E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.032169 0.055310 0.110896
21.01169 3.38279 7.09611 0.454509 0.130419 0.705021
8.30099 2.16857 10.58844 -0.077513 0.814532 0.027325
21.91761 7.87562 1.21595 0.245599 -0.313039 0.111013
1.53558 14.38415 7.10019 -0.486079 -0.575158 -0.221141
4.10451 12.13412 11.87694 0.140603 -1.139513 0.839044
14.86595 11.95445 9.09763 0.836355 -0.042733 0.188695
0.96171 11.41059 6.05689 0.005608 0.379036 0.643072
11.69577 4.88701 3.08149 0.170981 0.017731 -0.091891
20.99290 1.94140 8.11288 0.349232 0.028194 -0.228555
15.46038 5.26962 13.08047 -3.277329 1.101119 3.718262
14.85329 3.13887 -0.05724 0.111824 0.679783 -0.516218
9.28659 8.17569 12.27384 1.333021 -0.451616 -0.495229
6.69981 11.13356 15.14842 -0.100397 -0.009789 -0.120046
10.70577 4.94853 3.63128 -0.164078 -0.022042 0.067223
9.88484 13.80297 1.04060 -0.048235 -0.038550 -0.014530
6.03037 3.78495 2.17969 -0.032464 -0.006776 0.025050
2.23658 3.82410 10.04663 -1.091478 0.604348 -0.606963
7.72322 4.41849 10.79658 1.866286 -1.392082 -0.472093
14.43513 5.78081 14.27015 2.908920 -1.553984 -3.237653
16.70036 9.47148 14.67305 -0.006202 -0.016863 -0.007085
0.68738 10.69124 6.93720 0.159774 0.662986 -0.375837
8.49005 3.98968 10.60236 -1.795919 0.537086 0.449824
5.24951 7.70502 13.57115 0.049970 0.090512 0.024030
15.83736 11.52691 9.65897 -0.867826 0.755015 -0.773384
4.34403 11.09108 12.39771 -0.205612 1.066915 -0.504626
11.52267 7.37597 11.85241 -0.820774 0.405622 0.455388
15.16187 14.35706 7.32217 0.054601 -0.730815 0.573200
17.89473 8.95177 6.57448 -0.010641 0.018986 0.015965
0.43923 4.69746 9.05507 0.629156 -1.156818 -0.014591
0.54853 9.69096 12.03989 0.117940 0.060587 0.038417
7.08904 13.52805 9.06072 0.205278 -0.458523 0.363249
2.29520 2.01149 3.80955 -0.001757 -0.045543 0.090703
2.35962 12.61628 0.38938 0.126430 -0.052809 -0.247534
8.15397 11.10584 10.62057 -0.195360 0.329010 -0.251610
13.13260 6.83723 12.55688 -0.118142 -0.007884 -0.317969
12.53628 7.17041 12.03244 -0.249665 -0.064790 0.215992
0.58062 6.98951 1.55896 -0.248787 0.342136 -0.165413
-----------------------------------------------------------------------------------
total drift: 0.019347 -0.003880 0.005498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.2601091725 eV
energy without entropy= -62.2380327729 energy(sigma->0) = -62.91941704
d Force = 0.8895348E+00[ 0.685E+00, 0.109E+01] d Energy = 0.9172550E+00-0.277E-01
d Force =-0.1088946E+02[-0.121E+02,-0.967E+01] d Ewald =-0.1085269E+02-0.368E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.366E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 167.4290
eigenvalue spectrum of G is976.3200 23.6696 1.6468 1.6468 0.5255 0.7653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1013411E+01 (-0.3487871E+01)
number of electron 87.9999991 magnetization
augmentation part 1.9246417 magnetization
free energy = -0.642735181910E+02 energy without entropy= -0.632586649278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1025310E+02 (-0.1795569E+01)
number of electron 88.0000077 magnetization
augmentation part 1.3397599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0771
0.0771
free energy = -0.745266229003E+02 energy without entropy= -0.742434873883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6685988E+01 (-0.1458928E+01)
number of electron 87.9999961 magnetization
augmentation part 1.5640342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0632
0.0765 0.0499
free energy = -0.678406349381E+02 energy without entropy= -0.676389801017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2119969E+01 (-0.4708668E+00)
number of electron 87.9999981 magnetization
augmentation part 1.9613753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0603
0.0998 0.0454 0.0356
free energy = -0.657206657452E+02 energy without entropy= -0.649357075665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3949770E+00 (-0.7798614E+00)
number of electron 87.9999998 magnetization
augmentation part 2.5180143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0632
0.1156 0.0622 0.0401 0.0349
free energy = -0.653256887134E+02 energy without entropy= -0.646474367034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6229699E+00 (-0.1383274E+00)
number of electron 87.9999987 magnetization
augmentation part 1.1120715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0749
0.1771 0.0772 0.0652 0.0274 0.0274
free energy = -0.647027188351E+02 energy without entropy= -0.637053138965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2828817E+00 (-0.1860761E+00)
number of electron 88.0000000 magnetization
augmentation part 2.0863889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0792
0.1604 0.1604 0.0506 0.0506 0.0266 0.0266
free energy = -0.644198371544E+02 energy without entropy= -0.635891565472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3893034E-01 (-0.1377352E+00)
number of electron 87.9999985 magnetization
augmentation part 1.9616909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0957
0.2310 0.2310 0.0680 0.0498 0.0371 0.0266 0.0266
free energy = -0.643809068119E+02 energy without entropy= -0.635698817852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9394872E-01 (-0.1097880E+00)
number of electron 87.9999994 magnetization
augmentation part 1.9646256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1041
0.2676 0.2676 0.1043 0.0538 0.0538 0.0317 0.0270 0.0270
free energy = -0.642869580895E+02 energy without entropy= -0.633865156532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4522483E-01 (-0.7924754E-01)
number of electron 87.9999999 magnetization
augmentation part 2.1235045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.3552 0.3552 0.1532 0.0645 0.0465 0.0465 0.0267 0.0267 0.0305
free energy = -0.643321829223E+02 energy without entropy= -0.634248723148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4797259E-01 (-0.3422428E-01)
number of electron 87.9999988 magnetization
augmentation part 1.8892490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1294
0.3850 0.3850 0.2033 0.0736 0.0736 0.0449 0.0449 0.0267 0.0267 0.0305
free energy = -0.642842103367E+02 energy without entropy= -0.632896417397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1558528E-01 (-0.4668701E-01)
number of electron 88.0000000 magnetization
augmentation part 1.9359569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1479
0.4239 0.4239 0.3734 0.1198 0.0638 0.0546 0.0454 0.0267 0.0267 0.0306
0.0382
free energy = -0.642997956123E+02 energy without entropy= -0.633599534303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1225406E-03 (-0.2712996E-01)
number of electron 87.9999988 magnetization
augmentation part 1.8260619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1524
0.4673 0.4373 0.4373 0.1350 0.0765 0.0564 0.0564 0.0267 0.0267 0.0305
0.0392 0.0392
free energy = -0.642999181529E+02 energy without entropy= -0.633145694552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1802248E-01 (-0.2036003E-01)
number of electron 87.9999992 magnetization
augmentation part 1.9185105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1584
0.5158 0.4716 0.4716 0.1747 0.0984 0.0597 0.0597 0.0267 0.0267 0.0436
0.0436 0.0305 0.0362
free energy = -0.642818956699E+02 energy without entropy= -0.633198468944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2836002E-02 (-0.1030945E-01)
number of electron 87.9999991 magnetization
augmentation part 1.9223546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1726
0.5638 0.5638 0.3911 0.3911 0.1159 0.0671 0.0671 0.0492 0.0492 0.0267
0.0267 0.0305 0.0371 0.0371
free energy = -0.642790596682E+02 energy without entropy= -0.632869922964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4441584E-02 (-0.1321841E-01)
number of electron 87.9999994 magnetization
augmentation part 1.9089447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
0.8122 0.8122 0.3648 0.3648 0.1240 0.0858 0.0671 0.0548 0.0548 0.0267
0.0267 0.0305 0.0411 0.0396 0.0382
free energy = -0.642835012523E+02 energy without entropy= -0.633259482699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4854414E-02 (-0.1557395E-01)
number of electron 87.9999997 magnetization
augmentation part 2.0093476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
1.0154 1.0154 0.3565 0.3565 0.1436 0.1134 0.0720 0.0586 0.0586 0.0267
0.0267 0.0440 0.0440 0.0305 0.0366 0.0366
free energy = -0.642883556664E+02 energy without entropy= -0.633181788986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9692156E-02 (-0.6488241E-02)
number of electron 87.9999998 magnetization
augmentation part 1.9576975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
1.4735 0.9964 0.3621 0.3621 0.1901 0.1237 0.0846 0.0613 0.0613 0.0555
0.0267 0.0267 0.0305 0.0450 0.0397 0.0378 0.0378
free energy = -0.642786635101E+02 energy without entropy= -0.633477749945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4978819E-02 (-0.3999547E-02)
number of electron 87.9999997 magnetization
augmentation part 1.9436194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2461
1.7505 0.9984 0.3715 0.3715 0.2159 0.1302 0.1053 0.0739 0.0598 0.0598
0.0267 0.0267 0.0478 0.0478 0.0305 0.0378 0.0378 0.0381
free energy = -0.642736846913E+02 energy without entropy= -0.632788062600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4776551E-02 (-0.2750820E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9147145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2436
1.8561 0.9634 0.3741 0.3741 0.1874 0.1874 0.1247 0.0824 0.0666 0.0597
0.0597 0.0267 0.0267 0.0473 0.0473 0.0305 0.0379 0.0379 0.0383
free energy = -0.642689081404E+02 energy without entropy= -0.632791384452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1493577E-02 (-0.1631441E-02)
number of electron 87.9999995 magnetization
augmentation part 1.9035453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
2.0873 0.7169 0.3647 0.3647 0.3820 0.3340 0.1326 0.1046 0.0772 0.0625
0.0586 0.0586 0.0267 0.0267 0.0466 0.0466 0.0305 0.0379 0.0379 0.0379
free energy = -0.642704017176E+02 energy without entropy= -0.632661610054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 22) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2453847E-02 (-0.1389669E-02)
number of electron 87.9999994 magnetization
augmentation part 1.8809690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
2.1657 0.6486 0.6486 0.3652 0.3652 0.2885 0.1346 0.1078 0.0798 0.0706
0.0596 0.0596 0.0267 0.0267 0.0305 0.0502 0.0472 0.0472 0.0379 0.0379
0.0381
free energy = -0.642728555648E+02 energy without entropy= -0.632682059374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2144610E-02 (-0.9791611E-03)
number of electron 87.9999994 magnetization
augmentation part 1.8829627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
2.2008 0.6663 0.6663 0.3682 0.3682 0.3605 0.2016 0.1311 0.1110 0.0782
0.0267 0.0267 0.0651 0.0595 0.0595 0.0545 0.0305 0.0464 0.0464 0.0379
0.0379 0.0380
free energy = -0.642707109550E+02 energy without entropy= -0.632688691596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1005216E-02 (-0.2495773E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8799832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2698
2.2436 0.7851 0.7851 0.4866 0.3732 0.3732 0.2419 0.1316 0.1114 0.0764
0.0731 0.0267 0.0267 0.0636 0.0590 0.0590 0.0305 0.0520 0.0466 0.0466
0.0379 0.0379 0.0380
free energy = -0.642717161707E+02 energy without entropy= -0.632669915007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2231041E-03 (-0.2783782E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8744947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
2.2595 0.8507 0.8507 0.5273 0.3734 0.3734 0.2448 0.1289 0.1289 0.1067
0.0794 0.0689 0.0267 0.0267 0.0601 0.0601 0.0571 0.0305 0.0528 0.0465
0.0465 0.0379 0.0379 0.0380
free energy = -0.642714930665E+02 energy without entropy= -0.632689162348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 26) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1750188E-03 (-0.1430355E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8712636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2804
2.2925 0.9365 0.9365 0.5804 0.3739 0.3739 0.2707 0.2534 0.1327 0.1115
0.0839 0.0795 0.0267 0.0267 0.0668 0.0305 0.0595 0.0595 0.0379 0.0379
0.0380 0.0465 0.0465 0.0555 0.0519
free energy = -0.642716680854E+02 energy without entropy= -0.632661314026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2133981E-03 (-0.1284562E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8687822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2846
2.3316 0.9773 0.9773 0.6392 0.3742 0.3742 0.3965 0.2492 0.1326 0.1163
0.1045 0.0779 0.0267 0.0267 0.0706 0.0305 0.0639 0.0593 0.0593 0.0379
0.0379 0.0380 0.0465 0.0465 0.0540 0.0519
free energy = -0.642718814835E+02 energy without entropy= -0.632677754229E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 28) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.8621965E-04 (-0.1003974E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8683632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
2.3835 0.9825 0.9825 0.8416 0.5062 0.3734 0.3734 0.2481 0.1714 0.1310
0.1114 0.0811 0.0811 0.0267 0.0267 0.0673 0.0305 0.0598 0.0598 0.0379
0.0379 0.0380 0.0576 0.0465 0.0465 0.0533 0.0502
free energy = -0.642717952638E+02 energy without entropy= -0.632646913947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 29) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.7317446E-04 (-0.2360652E-04)
number of electron 87.9999993 magnetization
augmentation part 1.8713338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2914
2.4021 0.9806 0.9806 0.8718 0.5450 0.3728 0.3728 0.2295 0.2222 0.1351
0.1351 0.1113 0.0811 0.0811 0.0267 0.0267 0.0305 0.0670 0.0379 0.0379
0.0380 0.0595 0.0595 0.0584 0.0465 0.0465 0.0528 0.0507
free energy = -0.642717220894E+02 energy without entropy= -0.632662789320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 30) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5192736E-04 (-0.1526039E-04)
number of electron 87.9999993 magnetization
augmentation part 1.8718581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
2.4166 0.9516 0.9516 0.8011 0.8011 0.3718 0.3718 0.3630 0.2600 0.1656
0.1318 0.1115 0.0815 0.0815 0.0267 0.0267 0.0305 0.0379 0.0379 0.0380
0.0673 0.0465 0.0465 0.0596 0.0596 0.0604 0.0572 0.0528 0.0502
free energy = -0.642717740167E+02 energy without entropy= -0.632660875223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 31) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1393294E-04 (-0.1451972E-04)
number of electron 87.9999993 magnetization
augmentation part 1.8752474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
2.4220 1.0253 1.0253 0.7667 0.7667 0.3718 0.3718 0.3840 0.2601 0.1693
0.1315 0.1115 0.1047 0.0809 0.0809 0.0267 0.0267 0.0305 0.0669 0.0379
0.0379 0.0380 0.0595 0.0595 0.0602 0.0465 0.0465 0.0561 0.0530 0.0504
free energy = -0.642717879497E+02 energy without entropy= -0.632683470787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 32) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5375352E-04 (-0.4350451E-05)
number of electron 87.9999993 magnetization
augmentation part 1.8760930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3021
2.4450 1.1148 1.1148 0.7924 0.7924 0.4589 0.3722 0.3722 0.3252 0.2517
0.1631 0.1320 0.1115 0.0814 0.0814 0.0267 0.0267 0.0305 0.0666 0.0666
0.0379 0.0379 0.0380 0.0596 0.0596 0.0465 0.0465 0.0575 0.0540 0.0523
0.0502
free energy = -0.642718417032E+02 energy without entropy= -0.632687715262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 33) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1869796E-04 (-0.4220123E-05)
number of electron 87.9999993 magnetization
augmentation part 1.8770110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
2.4591 1.1474 1.1474 0.8690 0.8690 0.5607 0.3720 0.3720 0.3670 0.2612
0.2349 0.1634 0.1317 0.1115 0.0815 0.0815 0.0267 0.0267 0.0305 0.0379
0.0379 0.0380 0.0670 0.0657 0.0596 0.0596 0.0465 0.0465 0.0578 0.0503
0.0526 0.0537
free energy = -0.642718604011E+02 energy without entropy= -0.632695229665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 34) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1137280E-04 (-0.6353729E-06)
number of electron 87.9999993 magnetization
augmentation part 1.8767804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
2.4778 1.3673 1.3673 0.8920 0.8920 0.6327 0.6327 0.3720 0.3720 0.3856
0.2537 0.2403 0.1632 0.1318 0.1115 0.0815 0.0815 0.0267 0.0267 0.0305
0.0379 0.0379 0.0380 0.0669 0.0658 0.0596 0.0596 0.0465 0.0465 0.0578
0.0503 0.0525 0.0537
free energy = -0.642718717739E+02 energy without entropy= -0.632691568157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 35) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2101298E-04 (-0.6562577E-06)
number of electron 87.9999993 magnetization
augmentation part 1.8760070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3649
2.5858 2.0420 1.0686 1.0686 0.8384 0.6440 0.6440 0.5703 0.3720 0.3720
0.3717 0.2590 0.2429 0.1632 0.1318 0.1115 0.0815 0.0815 0.0267 0.0267
0.0305 0.0379 0.0379 0.0380 0.0669 0.0657 0.0596 0.0596 0.0465 0.0465
0.0578 0.0503 0.0525 0.0537
free energy = -0.642718927869E+02 energy without entropy= -0.632686096182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 36) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.2784655E-04 (-0.1057411E-05)
number of electron 87.9999993 magnetization
augmentation part 1.8755518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3780
2.6802 2.1065 1.0475 1.0475 1.0062 0.6826 0.6826 0.6225 0.4489 0.3721
0.3721 0.3354 0.2607 0.2391 0.1632 0.1318 0.1115 0.0815 0.0815 0.0267
0.0267 0.0305 0.0379 0.0379 0.0380 0.0669 0.0657 0.0596 0.0596 0.0465
0.0465 0.0578 0.0503 0.0525 0.0537
free energy = -0.642719206335E+02 energy without entropy= -0.632681064289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 37) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9549087E-05 (-0.1817670E-06)
number of electron 87.9999993 magnetization
augmentation part 1.8755518 magnetization
free energy = -0.642719301826E+02 energy without entropy= -0.632683642331E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0436 2 -94.4914 3 -62.7854 4 -62.0583 5 -62.9396
6 -62.2194 7 -62.0639 8 -61.8585 9 -62.0270 10 -60.2719
11 -80.3320 12 -80.1908 13 -79.9761 14 -79.9618 15 -43.3198
16 -41.7624 17 -41.4218 18 -41.5558 19 -43.2445 20 -42.0218
21 -41.6168 22 -43.0147 23 -43.1437 24 -41.6350 25 -42.9863
26 -42.9002 27 -43.1480 28 -41.3872 29 -41.3927 30 -41.7702
31 -41.4445 32 -41.6561 33 -41.4694 34 -41.6382 35 -41.9771
36 -43.3535 37 -43.2861 38 -43.2467
E-fermi : -5.7618 XC(G=0): -1.9966 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2288 2.00000
2 -20.7461 2.00000
3 -20.6689 2.00000
4 -20.6297 2.00000
5 -16.3005 2.00000
6 -16.2600 2.00000
7 -16.0579 2.00000
8 -16.0163 2.00000
9 -15.9927 2.00000
10 -15.4230 2.00000
11 -14.8572 2.00000
12 -14.1220 2.00000
13 -12.7895 2.00000
14 -12.6934 2.00000
15 -11.2881 2.00000
16 -9.3638 2.00000
17 -8.3946 2.00000
18 -8.0395 2.00000
19 -8.0394 2.00000
20 -8.0006 2.00000
21 -7.9456 2.00000
22 -7.9116 2.00000
23 -7.0955 2.00000
24 -6.6259 2.00000
25 -6.4351 2.00002
26 -6.2327 2.00433
27 -6.0650 2.05389
28 -6.0147 2.07046
29 -5.9003 1.91431
30 -5.8833 1.84662
31 -5.8810 1.83629
32 -5.8591 1.72493
33 -5.8542 1.69702
34 -5.8521 1.68435
35 -5.8443 1.63638
36 -5.8332 1.56328
37 -5.8318 1.55409
38 -5.8174 1.45106
39 -5.8055 1.36028
40 -5.7954 1.27994
41 -5.7946 1.27302
42 -5.7757 1.11671
43 -5.7712 1.07912
44 -5.7662 1.03720
45 -5.7613 0.99557
46 -5.7587 0.97375
47 -5.7483 0.88596
48 -5.7380 0.79955
49 -5.7129 0.59919
50 -5.7076 0.55917
51 -5.7019 0.51692
52 -5.6953 0.47032
53 -5.6891 0.42716
54 -5.6848 0.39870
55 -5.6842 0.39448
56 -5.6776 0.35240
57 -5.6742 0.33172
58 -5.6708 0.31110
59 -5.6049 0.02794
60 -5.5846 -0.01783
61 -5.5774 -0.03007
62 -5.5335 -0.06854
63 -5.5207 -0.07080
64 -5.4084 -0.03144
65 -5.3256 -0.00853
66 -4.9782 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.924 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.523 0.187 -0.020 -0.015 -0.002 0.003 0.005 0.001
0.187 0.024 0.006 -0.002 -0.001 0.001 0.001 0.000
-0.020 0.006 0.498 -0.037 -0.032 0.029 -0.002 -0.001
-0.015 -0.002 -0.037 0.437 -0.033 -0.002 0.027 -0.002
-0.002 -0.001 -0.032 -0.033 0.502 -0.001 -0.002 0.030
0.003 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.030 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -135.97263 48.44027 -272.08617 -180.51076 -175.57557 -7.61500
Hartree 839.90067 954.24257 707.82694 -124.55436 -92.91809 -8.57572
E(xc) -296.12122 -296.13194 -296.83202 -0.66760 -0.55880 0.11595
Local -1578.87864 -1879.69683 -1309.35371 296.95094 272.30127 12.82679
n-local -21.28460 -14.54303 -14.84338 1.29983 2.14945 -1.65050
augment 11.84809 11.11823 11.51036 0.40565 0.79796 1.06879
Kinetic 1154.00738 1147.63502 1149.60684 11.93013 -5.14353 5.41099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5946474 -23.0293961 -18.2648296 4.8538382 1.0526888 1.5813134
in kB -6.6659146 -7.4539750 -5.9118174 1.5710524 0.3407261 0.5118272
external PRESSURE = -6.6772357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.288E+01 -.944E+00 0.159E+02 -.296E+01 0.796E+00 -.162E+02 0.114E+00 0.205E+00 0.334E+00 -.186E-02 -.782E-04 0.754E-04
0.111E+02 -.677E+02 0.508E+02 -.118E+02 0.621E+02 -.484E+02 0.114E+01 0.582E+01 -.184E+01 0.110E-02 0.137E-02 0.521E-03
-.155E+01 0.273E+02 0.531E+01 0.183E+01 -.307E+02 -.530E+01 -.353E+00 0.410E+01 0.190E-01 -.255E-02 -.368E-03 0.987E-03
0.201E+02 -.164E+02 0.657E+01 -.301E+02 0.296E+02 -.115E+02 0.101E+02 -.134E+02 0.499E+01 0.217E-02 -.391E-03 -.168E-03
-.901E+01 -.539E+01 0.237E+01 0.105E+02 0.656E+01 -.195E+01 -.197E+01 -.178E+01 -.638E+00 0.199E-02 0.103E-02 -.305E-04
0.191E+02 -.302E+02 0.158E+02 -.223E+02 0.443E+02 -.233E+02 0.326E+01 -.149E+02 0.818E+01 0.598E-02 -.188E-02 0.510E-02
0.150E+02 -.116E+02 0.159E+02 -.307E+02 0.152E+02 -.225E+02 0.160E+02 -.340E+01 0.654E+01 0.163E-03 0.280E-02 -.184E-02
0.205E+01 0.134E+01 0.269E+02 0.190E+01 0.687E+01 -.412E+02 -.390E+01 -.768E+01 0.149E+02 0.173E-02 -.329E-02 0.662E-06
-.183E+02 0.267E+01 -.545E+01 0.336E+02 -.346E+01 -.299E+01 -.155E+02 0.819E+00 0.851E+01 -.366E-02 -.278E-03 0.139E-02
0.172E+02 0.476E+02 -.384E+02 -.179E+02 -.526E+02 0.424E+02 0.100E+01 0.496E+01 -.422E+01 0.188E-03 0.301E-02 0.703E-04
-.519E+02 -.218E+02 0.494E+02 0.616E+02 0.167E+02 -.592E+02 -.133E+02 0.626E+01 0.139E+02 0.387E-02 0.643E-02 -.710E-02
-.803E+01 0.682E+02 -.418E+02 0.832E+01 -.693E+02 0.422E+02 -.158E+00 0.188E+01 -.948E+00 -.231E-02 -.336E-02 0.392E-02
0.350E+01 -.540E+01 -.630E+00 -.696E+01 0.684E+01 0.240E+01 0.488E+01 -.193E+01 -.227E+01 -.885E-02 0.402E-02 0.409E-02
-.490E+01 -.118E+02 -.339E+02 0.537E+01 0.118E+02 0.342E+02 -.566E+00 0.352E-01 -.398E+00 0.551E-03 0.909E-03 -.139E-02
0.333E+02 -.122E+01 -.208E+02 -.376E+02 0.145E+01 0.232E+02 0.449E+01 -.271E+00 -.248E+01 0.244E-02 -.282E-03 -.169E-02
-.348E+01 -.197E+01 -.335E+01 0.343E+01 0.191E+01 0.333E+01 0.125E-01 0.192E-01 0.128E-01 -.155E-02 -.757E-03 -.353E-03
0.130E+01 0.132E+01 -.874E+00 -.134E+01 -.135E+01 0.877E+00 0.895E-02 0.160E-01 0.225E-01 0.951E-04 -.469E-04 -.103E-03
-.459E+01 -.268E+00 -.492E+01 0.359E+01 0.780E+00 0.438E+01 -.151E+00 0.113E+00 -.105E+00 0.616E-03 0.388E-03 0.820E-04
0.194E+02 -.130E+02 -.360E+01 -.216E+02 0.140E+02 0.420E+01 0.325E+01 -.195E+01 -.878E+00 -.883E-03 0.119E-02 0.162E-03
0.209E+02 -.205E+02 -.289E+02 -.186E+02 0.192E+02 0.264E+02 0.883E+00 -.373E+00 -.114E+01 -.112E-02 0.179E-02 0.625E-03
-.224E+01 -.524E+01 -.249E+01 0.225E+01 0.522E+01 0.249E+01 -.112E-01 0.890E-02 -.419E-02 -.101E-03 0.975E-04 -.955E-04
0.109E+02 0.268E+02 -.272E+02 -.120E+02 -.293E+02 0.307E+02 0.118E+01 0.309E+01 -.370E+01 0.193E-03 -.129E-02 0.719E-03
-.154E+02 -.292E+01 0.527E+01 0.177E+02 0.181E+01 -.581E+01 -.338E+01 0.133E+01 0.798E+00 -.579E-03 0.143E-02 0.727E-04
0.530E+01 0.608E+01 -.155E+01 -.521E+01 -.598E+01 0.160E+01 -.388E-01 -.151E-01 -.242E-01 0.975E-03 0.130E-02 0.418E-03
-.307E+02 0.128E+02 -.172E+02 0.342E+02 -.140E+02 0.190E+02 -.389E+01 0.180E+01 -.234E+01 0.585E-02 -.236E-02 0.327E-02
-.230E+01 0.312E+02 -.131E+02 0.320E+01 -.348E+02 0.150E+02 -.103E+01 0.432E+01 -.222E+01 0.249E-02 -.214E-02 0.270E-02
0.891E+00 -.934E+00 0.807E+01 -.313E+01 0.162E+01 -.786E+01 0.133E+01 -.255E+00 0.245E+00 -.104E-02 0.203E-03 0.295E-03
0.216E+00 -.487E+01 0.551E+01 -.170E+00 0.422E+01 -.500E+01 0.179E-01 -.932E-01 0.741E-01 -.248E-04 0.161E-02 -.128E-02
0.918E+00 0.498E+00 0.161E+01 -.933E+00 -.486E+00 -.160E+01 0.409E-02 0.697E-02 0.118E-01 0.476E-03 -.346E-03 0.692E-04
-.160E+01 -.952E+01 -.513E+01 0.224E+01 0.854E+01 0.525E+01 0.548E-01 -.189E+00 -.992E-01 0.627E-03 0.219E-03 0.525E-04
0.456E+01 0.943E+00 0.566E+00 -.447E+01 -.887E+00 -.515E+00 0.352E-01 0.642E-02 -.131E-01 0.490E-03 -.325E-03 -.339E-03
-.164E+01 -.175E+01 0.539E+01 0.183E+01 0.132E+01 -.505E+01 0.206E-01 -.454E-01 0.310E-01 -.155E-03 -.341E-03 0.326E-03
-.132E+01 -.125E+01 0.433E+01 0.132E+01 0.119E+01 -.427E+01 -.889E-02 0.960E-02 0.260E-01 0.764E-03 0.406E-03 -.386E-03
0.515E+01 -.354E+01 -.321E+01 -.503E+01 0.349E+01 0.300E+01 0.493E-02 -.119E-01 -.397E-01 0.180E-02 -.141E-03 0.843E-04
-.249E+01 -.467E+01 0.524E+01 0.234E+01 0.497E+01 -.542E+01 -.532E-01 0.460E-01 -.870E-01 -.847E-03 -.374E-03 0.129E-02
-.107E+02 0.159E+00 -.664E+01 0.129E+02 -.147E+01 0.831E+01 -.235E+01 0.131E+01 -.200E+01 -.766E-03 0.463E-03 -.575E-04
-.235E+01 -.685E+01 0.120E+02 0.135E+01 0.780E+01 -.136E+02 0.775E+00 -.101E+01 0.181E+01 -.811E-03 0.203E-03 0.131E-03
-.206E+02 0.302E+02 -.113E+02 0.234E+02 -.339E+02 0.127E+02 -.293E+01 0.392E+01 -.151E+01 0.203E-02 -.197E-02 0.740E-03
-----------------------------------------------------------------------------------------------
0.973E+00 0.722E+01 -.334E+02 -.107E-13 -.711E-14 -.302E-13 -.972E+00 -.722E+01 0.334E+02 0.948E-02 0.886E-02 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.033505 0.057020 0.108421
21.01850 3.38372 7.10850 0.452764 0.226965 0.628335
8.29928 2.17739 10.58873 -0.081823 0.704009 0.026551
21.91964 7.87305 1.21675 0.150278 -0.182856 0.062642
1.52845 14.37640 7.09795 -0.489414 -0.604637 -0.226987
4.09893 12.12747 11.87738 0.057537 -0.801276 0.675202
14.88036 11.95627 9.09480 0.336112 0.161127 -0.085561
0.96216 11.41584 6.06161 0.051161 0.515735 0.508486
11.70155 4.88704 3.07839 -0.110147 0.033516 0.064114
20.99547 1.94100 8.11356 0.347678 -0.076711 -0.162647
15.41652 5.28371 13.13146 -3.612758 1.207689 4.130148
14.85500 3.15029 -0.06571 0.123810 0.731949 -0.561747
9.30701 8.16888 12.26617 1.416725 -0.485193 -0.500312
6.70753 11.12789 15.15848 -0.103408 -0.010195 -0.118448
10.69963 4.94841 3.63427 0.119648 -0.038722 -0.089657
9.88412 13.80240 1.04040 -0.048472 -0.039555 -0.014333
6.02983 3.78482 2.18009 -0.032484 -0.007142 0.025118
2.22021 3.83316 10.03752 -1.151574 0.625130 -0.643214
7.74826 4.39880 10.79036 1.123871 -0.965915 -0.281412
14.47354 5.75897 14.22710 3.244055 -1.721733 -3.589234
16.70021 9.47115 14.67293 -0.005962 -0.017314 -0.007137
0.68914 10.70084 6.93559 0.117638 0.559488 -0.235051
8.46635 3.99964 10.60834 -1.046831 0.221978 0.263246
5.25042 7.70707 13.57163 0.049056 0.090190 0.025296
15.82504 11.53849 9.64699 -0.378700 0.566331 -0.511788
4.33953 11.10178 12.39033 -0.131641 0.729767 -0.334214
11.51071 7.38213 11.85959 -0.912626 0.431325 0.460551
15.16279 14.34577 7.33102 0.063404 -0.746165 0.586404
17.89452 8.95205 6.57474 -0.010922 0.019049 0.016508
0.44832 4.67988 9.05456 0.688012 -1.167781 0.025686
0.55017 9.69177 12.04044 0.121216 0.062473 0.038218
7.09231 13.52110 9.06630 0.211454 -0.475534 0.370317
2.29519 2.01089 3.81079 -0.001032 -0.045244 0.089562
2.36247 12.61509 0.38553 0.127728 -0.054042 -0.250821
8.15086 11.11088 10.61685 -0.202139 0.349984 -0.264535
13.13074 6.83707 12.55161 -0.132783 -0.002205 -0.329402
12.53198 7.16931 12.03586 -0.231905 -0.063441 0.216749
0.57849 6.99244 1.55730 -0.151032 0.211939 -0.115053
-----------------------------------------------------------------------------------
total drift: 0.010673 0.005072 -0.000308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.2719301826 eV
energy without entropy= -63.2683642331 energy(sigma->0) = -63.93740820
d Force = 0.1011340E+01[ 0.101E+01, 0.101E+01] d Energy = 0.1011821E+01-0.481E-03
d Force =-0.1320992E+02[-0.137E+02,-0.127E+02] d Ewald =-0.1319275E+02-0.172E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.374E+01 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.9471
eigenvalue spectrum of G is 0.7142 0.1211 1.4765 1.4765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1411433E+01 (-0.2128165E+02)
number of electron 88.0000002 magnetization
augmentation part 1.9281296 magnetization
free energy = -0.656833531804E+02 energy without entropy= -0.646253980104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2223828E+02 (-0.5607995E+01)
number of electron 87.9999966 magnetization
augmentation part 1.3004365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
0.1685
free energy = -0.879216323555E+02 energy without entropy= -0.876903970707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1178838E+02 (-0.1659124E+01)
number of electron 87.9999991 magnetization
augmentation part 2.9833665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1651
0.1884 0.1417
free energy = -0.761332543214E+02 energy without entropy= -0.758128685082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2360360E+01 (-0.1949691E+01)
number of electron 88.0000040 magnetization
augmentation part 0.5382979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1574
0.2944 0.1173 0.0604
free energy = -0.737728946231E+02 energy without entropy= -0.737719591393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3316081E+01 (-0.1242553E+01)
number of electron 87.9999991 magnetization
augmentation part 2.8655207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.2744 0.1199 0.1199 0.0397
free energy = -0.704568136990E+02 energy without entropy= -0.700820917842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2106825E+01 (-0.4615089E+00)
number of electron 87.9999997 magnetization
augmentation part 2.5944874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1311
0.1879 0.1879 0.1727 0.0535 0.0535
free energy = -0.683499883057E+02 energy without entropy= -0.679385840678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4885407E+00 (-0.2213729E+00)
number of electron 87.9999993 magnetization
augmentation part 2.2574347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1396
0.2674 0.2674 0.1330 0.0644 0.0644 0.0408
free energy = -0.678614475799E+02 energy without entropy= -0.671761664268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5538691E+00 (-0.1575391E+00)
number of electron 87.9999995 magnetization
augmentation part 2.5572145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.2771 0.2771 0.1458 0.0903 0.0903 0.0428 0.0428
free energy = -0.673075784319E+02 energy without entropy= -0.666589189856E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2560444E+00 (-0.1761509E+00)
number of electron 87.9999990 magnetization
augmentation part 2.3082719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1353
0.2929 0.2929 0.1731 0.0983 0.0983 0.0450 0.0450 0.0368
free energy = -0.670515340528E+02 energy without entropy= -0.666331000916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3393657E+00 (-0.8199459E-01)
number of electron 87.9999998 magnetization
augmentation part 2.2955827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.3273 0.3273 0.2003 0.1209 0.0933 0.0518 0.0518 0.0397 0.0371
free energy = -0.667121683260E+02 energy without entropy= -0.660615600762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7491204E-01 (-0.1494712E-01)
number of electron 87.9999999 magnetization
augmentation part 2.2822210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1545
0.4093 0.4093 0.2440 0.1481 0.0889 0.0652 0.0652 0.0418 0.0418 0.0314
free energy = -0.666372562855E+02 energy without entropy= -0.659019981557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4696205E-01 (-0.1075830E+00)
number of electron 87.9999999 magnetization
augmentation part 2.0551783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
0.4401 0.4401 0.2660 0.1524 0.1524 0.0733 0.0733 0.0472 0.0472 0.0375
0.0282
free energy = -0.665902942311E+02 energy without entropy= -0.658022282238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1942859E+00 (-0.1366159E+00)
number of electron 87.9999997 magnetization
augmentation part 2.1841701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1608
0.4817 0.4817 0.2222 0.2222 0.1574 0.0744 0.0744 0.0536 0.0536 0.0456
0.0360 0.0266
free energy = -0.663960083651E+02 energy without entropy= -0.657048601985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9196179E-01 (-0.2960425E-01)
number of electron 88.0000000 magnetization
augmentation part 2.0354114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1941
0.6462 0.6462 0.3135 0.3135 0.1270 0.1270 0.0697 0.0697 0.0535 0.0473
0.0473 0.0361 0.0267
free energy = -0.663040465770E+02 energy without entropy= -0.654644303431E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2007293E+00 (-0.8831687E-01)
number of electron 87.9999999 magnetization
augmentation part 1.8311620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2076
0.7706 0.7706 0.3211 0.3211 0.1448 0.1448 0.0935 0.0635 0.0635 0.0604
0.0450 0.0450 0.0361 0.0266
free energy = -0.661033173269E+02 energy without entropy= -0.651608138331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2347314E+00 (-0.1956467E+00)
number of electron 88.0000010 magnetization
augmentation part 1.6172326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2014
0.7475 0.7475 0.3197 0.3197 0.2651 0.1352 0.1039 0.0674 0.0674 0.0552
0.0450 0.0450 0.0403 0.0359 0.0266
free energy = -0.663380486899E+02 energy without entropy= -0.654073937087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2265019E+00 (-0.3294076E-01)
number of electron 88.0000006 magnetization
augmentation part 1.6479896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.7056 0.7056 0.3663 0.3463 0.3463 0.1235 0.1115 0.0740 0.0740 0.0749
0.0540 0.0540 0.0463 0.0463 0.0361 0.0266
free energy = -0.661115467885E+02 energy without entropy= -0.650720580063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1948564E+00 (-0.3725223E-01)
number of electron 88.0000004 magnetization
augmentation part 1.8864139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2206
0.6821 0.6821 0.6676 0.3899 0.3899 0.2516 0.1311 0.1039 0.0705 0.0705
0.0607 0.0483 0.0483 0.0458 0.0458 0.0361 0.0266
free energy = -0.659166904346E+02 energy without entropy= -0.649952529741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2904830E-01 (-0.3739696E-01)
number of electron 88.0000002 magnetization
augmentation part 2.0312081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2262
0.8291 0.6752 0.6752 0.3868 0.3868 0.3199 0.1372 0.1067 0.1067 0.0705
0.0705 0.0558 0.0477 0.0477 0.0470 0.0470 0.0361 0.0266
free energy = -0.659457387298E+02 energy without entropy= -0.649484890336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5699981E-03 (-0.1707334E-01)
number of electron 88.0000001 magnetization
augmentation part 2.0162273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
1.1437 0.6665 0.6665 0.4258 0.3851 0.3851 0.1926 0.1210 0.1123 0.0705
0.0705 0.0685 0.0568 0.0480 0.0480 0.0464 0.0464 0.0361 0.0266
free energy = -0.659463087279E+02 energy without entropy= -0.649742837805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1154435E-02 (-0.1663255E-01)
number of electron 88.0000001 magnetization
augmentation part 1.9586822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2501
1.2929 0.6620 0.6620 0.4423 0.4073 0.4073 0.2580 0.1277 0.1277 0.1031
0.0703 0.0703 0.0644 0.0556 0.0478 0.0478 0.0467 0.0467 0.0361 0.0266
free energy = -0.659474631631E+02 energy without entropy= -0.649983450358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3849669E-03 (-0.1545690E-01)
number of electron 87.9999999 magnetization
augmentation part 1.9816038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
1.5852 0.6635 0.6635 0.6053 0.4164 0.4164 0.3418 0.1579 0.1277 0.1064
0.0702 0.0702 0.0725 0.0266 0.0361 0.0478 0.0478 0.0466 0.0466 0.0569
0.0569
free energy = -0.659470781962E+02 energy without entropy= -0.650034066969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 23) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1653847E-01 (-0.2756011E-01)
number of electron 88.0000003 magnetization
augmentation part 1.7663449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
1.8395 0.6756 0.6756 0.6618 0.4118 0.4118 0.3551 0.1674 0.1263 0.1106
0.0998 0.0701 0.0701 0.0266 0.0673 0.0361 0.0477 0.0477 0.0463 0.0463
0.0537 0.0537
free energy = -0.659636166701E+02 energy without entropy= -0.648977625500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3010404E-01 (-0.1708401E-01)
number of electron 88.0000002 magnetization
augmentation part 1.7907065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
2.0547 0.7371 0.6787 0.6787 0.4059 0.4059 0.2778 0.2660 0.1512 0.1339
0.1037 0.0780 0.0703 0.0703 0.0266 0.0642 0.0361 0.0477 0.0477 0.0464
0.0464 0.0541 0.0528
free energy = -0.659335126310E+02 energy without entropy= -0.648889762016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1463373E-01 (-0.6803229E-02)
number of electron 88.0000003 magnetization
augmentation part 1.7081757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2959
2.2730 0.8347 0.6734 0.6734 0.4269 0.4269 0.3483 0.3483 0.1605 0.1318
0.1031 0.0910 0.0704 0.0704 0.0655 0.0266 0.0361 0.0558 0.0540 0.0478
0.0478 0.0466 0.0466 0.0426
free energy = -0.659481463571E+02 energy without entropy= -0.648956590626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2520442E-01 (-0.1523877E-01)
number of electron 88.0000001 magnetization
augmentation part 1.8714512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2914
2.3072 0.8619 0.6721 0.6721 0.4325 0.4325 0.3527 0.3527 0.1603 0.1332
0.1022 0.1022 0.0930 0.0704 0.0704 0.0659 0.0266 0.0361 0.0551 0.0537
0.0478 0.0478 0.0467 0.0467 0.0427
free energy = -0.659229419405E+02 energy without entropy= -0.649608566799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1103123E-01 (-0.1891821E-02)
number of electron 88.0000001 magnetization
augmentation part 1.8926466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2914
2.3177 0.9230 0.6736 0.6736 0.4425 0.4425 0.3658 0.3658 0.2216 0.1606
0.1314 0.1025 0.0929 0.0704 0.0704 0.0266 0.0659 0.0361 0.0477 0.0477
0.0466 0.0466 0.0548 0.0548 0.0524 0.0423
free energy = -0.659339731700E+02 energy without entropy= -0.649767937624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2599947E-02 (-0.2643665E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9102633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2963
2.3573 0.6758 0.6758 0.7356 0.7356 0.4314 0.4314 0.3180 0.3180 0.1698
0.1698 0.1281 0.1043 0.0919 0.0704 0.0704 0.0266 0.0659 0.0361 0.0547
0.0547 0.0477 0.0477 0.0466 0.0466 0.0483 0.0415
free energy = -0.659313732233E+02 energy without entropy= -0.649535911354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 29) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3362668E-02 (-0.5688003E-03)
number of electron 88.0000000 magnetization
augmentation part 1.9260500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2962
2.3495 0.8412 0.8412 0.6758 0.6758 0.4259 0.4259 0.3135 0.3135 0.1942
0.1736 0.1287 0.1046 0.0931 0.0792 0.0703 0.0703 0.0266 0.0657 0.0361
0.0548 0.0546 0.0477 0.0477 0.0466 0.0466 0.0479 0.0418
free energy = -0.659347358909E+02 energy without entropy= -0.649695236675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1651499E-02 (-0.1727464E-03)
number of electron 88.0000000 magnetization
augmentation part 1.9337791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3008
2.3633 0.9002 0.9002 0.6758 0.6758 0.4258 0.4258 0.3216 0.3216 0.3081
0.1731 0.1731 0.1297 0.1037 0.0915 0.0704 0.0704 0.0756 0.0266 0.0659
0.0361 0.0547 0.0547 0.0477 0.0477 0.0466 0.0466 0.0480 0.0417
free energy = -0.659330843923E+02 energy without entropy= -0.649665981332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1130130E-03 (-0.2684961E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9103380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3077
2.3920 0.9903 0.9903 0.6750 0.6750 0.4970 0.4315 0.4315 0.3326 0.3326
0.1905 0.1702 0.1294 0.1040 0.0913 0.0817 0.0704 0.0704 0.0266 0.0659
0.0361 0.0595 0.0546 0.0546 0.0477 0.0477 0.0466 0.0466 0.0480 0.0417
free energy = -0.659329713792E+02 energy without entropy= -0.649537148360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1343269E-02 (-0.5438728E-03)
number of electron 88.0000001 magnetization
augmentation part 1.8766194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
2.4482 1.0966 1.0966 0.6744 0.6744 0.5966 0.4275 0.4275 0.3350 0.3350
0.2848 0.1697 0.1697 0.1295 0.1036 0.0921 0.0791 0.0704 0.0704 0.0266
0.0659 0.0361 0.0562 0.0545 0.0545 0.0477 0.0477 0.0466 0.0466 0.0479
0.0417
free energy = -0.659343146478E+02 energy without entropy= -0.649321756118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7422021E-03 (-0.1342732E-03)
number of electron 88.0000001 magnetization
augmentation part 1.8824099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
2.4879 1.1342 1.1342 0.6746 0.6746 0.6568 0.4288 0.4288 0.3438 0.3438
0.3260 0.1719 0.1719 0.1294 0.1037 0.0921 0.0704 0.0704 0.0781 0.0781
0.0266 0.0659 0.0361 0.0477 0.0477 0.0557 0.0543 0.0543 0.0466 0.0466
0.0479 0.0417
free energy = -0.659335724457E+02 energy without entropy= -0.649397135491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2110919E-03 (-0.1150131E-03)
number of electron 88.0000001 magnetization
augmentation part 1.8864949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
2.5388 1.2259 1.2259 0.6753 0.6753 0.5800 0.5800 0.4305 0.4305 0.3343
0.3343 0.2476 0.1714 0.1714 0.1295 0.1037 0.0920 0.0797 0.0704 0.0704
0.0266 0.0658 0.0361 0.0605 0.0477 0.0477 0.0556 0.0545 0.0545 0.0466
0.0466 0.0480 0.0417
free energy = -0.659333613538E+02 energy without entropy= -0.649484834761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 35) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5615595E-03 (-0.4988421E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9012543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3268
2.5585 1.3317 0.9358 0.7993 0.6748 0.6748 0.5457 0.4304 0.4304 0.3406
0.3406 0.2641 0.2641 0.1715 0.1715 0.1295 0.1037 0.0920 0.0796 0.0704
0.0704 0.0266 0.0658 0.0361 0.0609 0.0477 0.0477 0.0544 0.0544 0.0555
0.0466 0.0466 0.0480 0.0417
free energy = -0.659339229133E+02 energy without entropy= -0.649561599791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 36) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.8910745E-04 (-0.2029044E-04)
number of electron 88.0000001 magnetization
augmentation part 1.8958663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3463
2.6380 1.7467 0.9569 0.6750 0.6750 0.7462 0.7462 0.4278 0.4278 0.3537
0.3537 0.3172 0.3172 0.2243 0.1692 0.1692 0.1295 0.1037 0.0920 0.0797
0.0704 0.0704 0.0266 0.0658 0.0361 0.0608 0.0477 0.0477 0.0544 0.0544
0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659338338058E+02 energy without entropy= -0.649521923207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 37) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9582088E-04 (-0.1067018E-04)
number of electron 88.0000001 magnetization
augmentation part 1.8997544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3609
2.6301 1.8354 0.9953 0.9052 0.9052 0.6748 0.6748 0.4290 0.4290 0.4189
0.4189 0.3417 0.3417 0.2800 0.1965 0.1685 0.1685 0.1295 0.1037 0.0920
0.0797 0.0704 0.0704 0.0266 0.0658 0.0361 0.0608 0.0477 0.0477 0.0544
0.0544 0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659339296267E+02 energy without entropy= -0.649537249782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 38) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1994226E-04 (-0.1831004E-04)
number of electron 88.0000001 magnetization
augmentation part 1.8930007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
2.6168 1.9626 1.0648 0.9512 0.9512 0.6748 0.6748 0.5806 0.4288 0.4288
0.4575 0.3429 0.3429 0.3251 0.2545 0.1991 0.1684 0.1684 0.1295 0.1037
0.0920 0.0797 0.0704 0.0704 0.0266 0.0658 0.0361 0.0608 0.0477 0.0477
0.0544 0.0544 0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659339495689E+02 energy without entropy= -0.649491308625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 39) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1003824E-03 (-0.2178512E-05)
number of electron 88.0000001 magnetization
augmentation part 1.8934758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
2.6001 2.0917 1.2655 0.9513 0.9513 0.6748 0.6748 0.6148 0.6148 0.4288
0.4288 0.4331 0.3433 0.3433 0.3218 0.2560 0.1991 0.1684 0.1684 0.1295
0.1037 0.0920 0.0797 0.0704 0.0704 0.0266 0.0658 0.0361 0.0608 0.0477
0.0477 0.0544 0.0544 0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659340499513E+02 energy without entropy= -0.649495286675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 40) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2570076E-04 (-0.8227209E-06)
number of electron 88.0000001 magnetization
augmentation part 1.8940369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4017
2.6007 2.1397 1.3497 0.9312 0.9312 0.8349 0.8349 0.6748 0.6748 0.4289
0.4289 0.4585 0.4107 0.3423 0.3423 0.3164 0.2547 0.1994 0.1684 0.1684
0.1295 0.1037 0.0920 0.0797 0.0704 0.0704 0.0266 0.0658 0.0361 0.0608
0.0477 0.0477 0.0544 0.0544 0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659340756521E+02 energy without entropy= -0.649500749142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 41) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3021755E-04 (-0.1358125E-05)
number of electron 88.0000001 magnetization
augmentation part 1.8953250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
2.5542 2.0542 1.7213 0.9838 0.9838 0.9499 0.9499 0.6748 0.6748 0.5070
0.5070 0.4289 0.4289 0.3716 0.3430 0.3430 0.3264 0.2540 0.1991 0.1684
0.1684 0.1295 0.1037 0.0920 0.0797 0.0704 0.0704 0.0266 0.0658 0.0361
0.0608 0.0477 0.0477 0.0544 0.0544 0.0555 0.0466 0.0466 0.0480 0.0417
free energy = -0.659341058696E+02 energy without entropy= -0.649512622567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 42) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3331064E-04 (-0.8139192E-06)
number of electron 88.0000001 magnetization
augmentation part 1.8949497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
2.6554 2.2307 2.2307 1.5836 1.0291 0.9031 0.9031 0.6748 0.6748 0.6442
0.6442 0.4289 0.4289 0.3428 0.3428 0.3876 0.3705 0.3187 0.2534 0.1992
0.1684 0.1684 0.1295 0.1037 0.0920 0.0797 0.0704 0.0704 0.0266 0.0658
0.0361 0.0608 0.0477 0.0477 0.0544 0.0544 0.0555 0.0466 0.0466 0.0480
0.0417
free energy = -0.659341391803E+02 energy without entropy= -0.649512370390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 43) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3260869E-04 (-0.5012857E-06)
number of electron 88.0000001 magnetization
augmentation part 1.8954093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
3.8085 2.5607 1.6989 1.6989 1.1156 0.8843 0.8843 0.6748 0.6748 0.8209
0.7819 0.5488 0.4289 0.4289 0.4158 0.3429 0.3429 0.3616 0.3218 0.2534
0.1992 0.1684 0.1684 0.1295 0.1037 0.0920 0.0797 0.0704 0.0704 0.0266
0.0658 0.0361 0.0608 0.0477 0.0477 0.0544 0.0544 0.0555 0.0466 0.0466
0.0480 0.0417
free energy = -0.659341717890E+02 energy without entropy= -0.649514045467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 44) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1075733E-04 (-0.6253630E-06)
number of electron 88.0000001 magnetization
augmentation part 1.8946251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
3.9910 2.5904 1.6768 1.6768 1.1140 1.1140 0.9098 0.9098 0.6748 0.6748
0.6511 0.6511 0.4289 0.4289 0.4355 0.4355 0.3429 0.3429 0.3512 0.3233
0.2534 0.1992 0.1684 0.1684 0.1295 0.1037 0.0920 0.0797 0.0704 0.0704
0.0266 0.0658 0.0361 0.0608 0.0477 0.0477 0.0544 0.0544 0.0555 0.0466
0.0466 0.0480 0.0417
free energy = -0.659341825463E+02 energy without entropy= -0.649508818622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 45) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.5577071E-05 (-0.1453932E-06)
number of electron 88.0000001 magnetization
augmentation part 1.8946251 magnetization
free energy = -0.659341881234E+02 energy without entropy= -0.649508160462E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0428 2 -94.4819 3 -62.7883 4 -62.0082 5 -62.9277
6 -62.1091 7 -62.0386 8 -61.8318 9 -61.9960 10 -60.2511
11 -80.2883 12 -80.2313 13 -79.9890 14 -79.9660 15 -43.5025
16 -41.7574 17 -41.4215 18 -41.5599 19 -43.4225 20 -41.9340
21 -41.6185 22 -42.7473 23 -43.3436 24 -41.6280 25 -43.1085
26 -43.6194 27 -43.0041 28 -41.3735 29 -41.3965 30 -41.7440
31 -41.4446 32 -41.6936 33 -41.4709 34 -41.6466 35 -41.9962
36 -43.2229 37 -43.1392 38 -43.5293
E-fermi : -5.7634 XC(G=0): -1.9924 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4779 2.00000
2 -20.7747 2.00000
3 -20.6852 2.00000
4 -20.6317 2.00000
5 -16.5132 2.00000
6 -16.4424 2.00000
7 -16.4194 2.00000
8 -16.0949 2.00000
9 -15.7694 2.00000
10 -15.4064 2.00000
11 -14.9100 2.00000
12 -14.0980 2.00000
13 -12.6944 2.00000
14 -12.5960 2.00000
15 -11.4432 2.00000
16 -9.3657 2.00000
17 -8.7618 2.00000
18 -8.0360 2.00000
19 -8.0358 2.00000
20 -7.9968 2.00000
21 -7.9462 2.00000
22 -7.8850 2.00000
23 -7.2089 2.00000
24 -6.7624 2.00000
25 -6.5700 2.00000
26 -6.2607 2.00246
27 -6.0662 2.05406
28 -6.0542 2.05929
29 -5.9105 1.94334
30 -5.8893 1.86553
31 -5.8870 1.85586
32 -5.8682 1.76602
33 -5.8608 1.72582
34 -5.8561 1.69864
35 -5.8463 1.63898
36 -5.8374 1.58083
37 -5.8320 1.54453
38 -5.8172 1.43717
39 -5.8067 1.35660
40 -5.8004 1.30700
41 -5.7983 1.29017
42 -5.7765 1.11061
43 -5.7698 1.05411
44 -5.7653 1.01609
45 -5.7631 0.99749
46 -5.7592 0.96436
47 -5.7506 0.89175
48 -5.7373 0.78126
49 -5.7143 0.59788
50 -5.7038 0.51966
51 -5.7013 0.50114
52 -5.6971 0.47140
53 -5.6904 0.42557
54 -5.6864 0.39856
55 -5.6852 0.39108
56 -5.6776 0.34272
57 -5.6760 0.33254
58 -5.6722 0.30965
59 -5.5996 0.01040
60 -5.5764 -0.03404
61 -5.5624 -0.05130
62 -5.5300 -0.06982
63 -5.5098 -0.07037
64 -5.3383 -0.01044
65 -5.3137 -0.00661
66 -5.0038 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.924 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.000 0.001 4.398 0.001 0.001 8.208 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.525 0.186 -0.020 -0.015 -0.002 0.003 0.005 0.001
0.186 0.024 0.006 -0.002 -0.001 0.001 0.001 0.000
-0.020 0.006 0.499 -0.036 -0.031 0.029 -0.002 -0.001
-0.015 -0.002 -0.036 0.438 -0.034 -0.002 0.027 -0.002
-0.002 -0.001 -0.031 -0.034 0.501 -0.001 -0.002 0.030
0.003 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.030 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -126.96210 71.99899 -274.14688 -183.21453 -177.94281 -4.98243
Hartree 849.53657 970.91220 710.65139 -124.73500 -95.95176 -3.41036
E(xc) -296.85841 -296.84946 -297.61651 -0.65914 -0.51967 0.08058
Local -1597.61600 -1919.01591 -1310.13511 298.09802 276.25839 4.61076
n-local -23.13668 -16.31122 -16.01055 1.50073 1.74334 -1.36917
augment 11.95462 11.02239 11.63132 0.39174 0.94853 1.02931
Kinetic 1157.52013 1150.78226 1151.61443 12.33761 -3.80497 5.45483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6555707 -21.5544532 -18.1056081 3.7194302 0.7310512 1.4135062
in kB -6.3619616 -6.9765770 -5.8602818 1.2038761 0.2366210 0.4575126
external PRESSURE = -6.3996068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.300E+01 -.989E+00 0.161E+02 -.309E+01 0.839E+00 -.163E+02 0.118E+00 0.205E+00 0.327E+00 0.162E-02 0.212E-02 0.177E-02
0.110E+02 -.681E+02 0.502E+02 -.117E+02 0.626E+02 -.477E+02 0.104E+01 0.563E+01 -.192E+01 -.900E-03 0.218E-02 -.613E-03
-.148E+01 0.278E+02 0.549E+01 0.176E+01 -.312E+02 -.550E+01 -.371E+00 0.407E+01 0.308E-01 0.847E-03 -.470E-03 0.117E-02
0.211E+02 -.176E+02 0.691E+01 -.316E+02 0.314E+02 -.121E+02 0.101E+02 -.134E+02 0.498E+01 0.525E-04 0.189E-02 -.197E-02
-.884E+01 -.784E+01 0.133E+01 0.103E+02 0.948E+01 -.872E+00 -.199E+01 -.255E+01 -.740E+00 0.280E-02 0.439E-03 0.690E-03
0.205E+02 -.355E+02 0.181E+02 -.235E+02 0.519E+02 -.259E+02 0.276E+01 -.153E+02 0.762E+01 0.813E-02 -.284E-02 0.596E-02
0.155E+02 -.118E+02 0.162E+02 -.316E+02 0.153E+02 -.229E+02 0.162E+02 -.317E+01 0.645E+01 -.221E-02 -.400E-03 0.125E-02
0.255E+01 0.373E+01 0.257E+02 0.126E+01 0.399E+01 -.395E+02 -.387E+01 -.742E+01 0.148E+02 0.216E-02 -.539E-03 0.360E-03
-.191E+02 0.277E+01 -.510E+01 0.349E+02 -.357E+01 -.358E+01 -.155E+02 0.801E+00 0.850E+01 -.122E-04 0.690E-03 -.243E-02
0.172E+02 0.481E+02 -.379E+02 -.178E+02 -.530E+02 0.417E+02 0.880E+00 0.492E+01 -.410E+01 -.116E-02 -.262E-03 0.167E-02
-.554E+02 -.237E+02 0.541E+02 0.679E+02 0.173E+02 -.671E+02 -.163E+02 0.762E+01 0.175E+02 -.457E-02 -.267E-02 0.103E-02
-.830E+01 0.727E+02 -.440E+02 0.855E+01 -.741E+02 0.446E+02 -.947E-01 0.226E+01 -.122E+01 -.886E-03 0.872E-03 -.369E-02
0.502E+01 -.649E+01 -.881E+00 -.918E+01 0.820E+01 0.273E+01 0.587E+01 -.232E+01 -.238E+01 -.133E-02 0.538E-02 0.554E-02
-.653E+01 -.112E+02 -.353E+02 0.713E+01 0.112E+02 0.358E+02 -.774E+00 0.552E-01 -.665E+00 0.523E-02 -.273E-02 -.216E-02
0.340E+02 -.121E+01 -.212E+02 -.391E+02 0.148E+01 0.239E+02 0.475E+01 -.279E+00 -.261E+01 -.246E-02 0.399E-03 0.824E-03
-.344E+01 -.183E+01 -.342E+01 0.339E+01 0.178E+01 0.339E+01 0.127E-01 0.187E-01 0.134E-01 -.115E-02 -.156E-02 -.429E-03
0.130E+01 0.130E+01 -.894E+00 -.135E+01 -.132E+01 0.898E+00 0.895E-02 0.163E-01 0.226E-01 0.518E-03 0.124E-03 -.270E-03
-.528E+01 -.100E+00 -.530E+01 0.406E+01 0.702E+00 0.464E+01 -.211E+00 0.139E+00 -.139E+00 0.491E-03 0.110E-03 0.284E-03
0.202E+02 -.136E+02 -.379E+01 -.234E+02 0.152E+02 0.466E+01 0.363E+01 -.214E+01 -.977E+00 0.276E-03 0.205E-02 0.757E-03
0.263E+02 -.242E+02 -.347E+02 -.242E+02 0.229E+02 0.326E+02 0.141E+01 -.653E+00 -.173E+01 0.165E-03 -.875E-03 -.113E-02
-.230E+01 -.529E+01 -.246E+01 0.231E+01 0.527E+01 0.246E+01 -.111E-01 0.857E-02 -.474E-02 -.113E-02 0.729E-04 -.462E-03
0.109E+02 0.274E+02 -.254E+02 -.117E+02 -.294E+02 0.280E+02 0.110E+01 0.299E+01 -.327E+01 0.967E-04 -.923E-03 0.130E-02
-.159E+02 -.265E+01 0.545E+01 0.194E+02 0.103E+01 -.626E+01 -.376E+01 0.151E+01 0.894E+00 0.462E-03 0.245E-02 0.628E-03
0.515E+01 0.630E+01 -.156E+01 -.507E+01 -.619E+01 0.161E+01 -.384E-01 -.144E-01 -.249E-01 0.234E-02 0.199E-02 0.389E-03
-.312E+02 0.129E+02 -.175E+02 0.351E+02 -.144E+02 0.196E+02 -.406E+01 0.187E+01 -.244E+01 -.121E-02 0.206E-03 -.643E-04
-.126E+01 0.350E+02 -.122E+02 0.259E+01 -.417E+02 0.153E+02 -.108E+01 0.553E+01 -.248E+01 0.265E-02 0.686E-03 0.162E-02
-.177E+01 -.279E+00 0.783E+01 -.516E+00 0.101E+01 -.754E+01 0.106E+01 -.205E+00 0.195E+00 -.309E-02 0.142E-02 0.981E-03
0.194E+00 -.513E+01 0.569E+01 -.144E+00 0.444E+01 -.515E+01 0.195E-01 -.997E-01 0.793E-01 -.484E-03 -.208E-03 0.265E-03
0.888E+00 0.529E+00 0.159E+01 -.902E+00 -.517E+00 -.159E+01 0.343E-02 0.670E-02 0.121E-01 -.764E-03 0.449E-04 0.457E-03
-.117E+01 -.956E+01 -.481E+01 0.207E+01 0.855E+01 0.513E+01 0.122E+00 -.199E+00 -.531E-01 0.196E-03 0.339E-03 0.413E-03
0.460E+01 0.932E+00 0.628E+00 -.452E+01 -.883E+00 -.572E+00 0.352E-01 0.515E-02 -.127E-01 0.742E-03 0.430E-03 -.580E-03
-.157E+01 -.188E+01 0.549E+01 0.178E+01 0.142E+01 -.514E+01 0.241E-01 -.504E-01 0.320E-01 0.247E-03 -.862E-03 0.487E-03
-.131E+01 -.128E+01 0.426E+01 0.132E+01 0.124E+01 -.420E+01 -.868E-02 0.108E-01 0.243E-01 0.665E-03 -.208E-03 -.281E-03
0.542E+01 -.362E+01 -.336E+01 -.528E+01 0.357E+01 0.313E+01 0.602E-02 -.139E-01 -.412E-01 0.229E-02 -.121E-03 -.516E-03
-.263E+01 -.442E+01 0.524E+01 0.246E+01 0.478E+01 -.545E+01 -.564E-01 0.509E-01 -.903E-01 0.157E-03 -.102E-02 0.200E-02
-.112E+02 0.275E+00 -.631E+01 0.135E+02 -.164E+01 0.804E+01 -.252E+01 0.140E+01 -.208E+01 -.107E-02 0.304E-03 0.344E-04
-.140E+01 -.713E+01 0.125E+02 0.549E-01 0.819E+01 -.142E+02 0.116E+01 -.112E+01 0.193E+01 -.169E-02 0.586E-03 0.432E-03
-.213E+02 0.311E+02 -.117E+02 0.248E+02 -.358E+02 0.134E+02 -.319E+01 0.427E+01 -.164E+01 0.510E-02 -.614E-02 0.207E-02
-----------------------------------------------------------------------------------------------
0.354E+01 0.553E+01 -.348E+02 -.178E-13 0.711E-13 0.870E-13 -.356E+01 -.554E+01 0.348E+02 0.131E-01 0.295E-02 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.035341 0.057133 0.106024
21.02977 3.39101 7.12244 0.405333 0.112434 0.607466
8.29576 2.18737 10.58924 -0.081685 0.643827 0.027036
21.92865 7.86188 1.22083 -0.312836 0.438158 -0.174570
1.50296 14.29411 7.07130 -0.497416 -0.902101 -0.284566
4.15863 12.09247 11.96793 -0.284851 1.140286 -0.141374
14.88522 11.96505 9.08728 0.039572 0.308133 -0.271789
0.97737 11.48900 6.07999 -0.050369 0.301942 0.964789
11.69337 4.88826 3.08311 0.342083 0.005995 -0.184980
21.00318 1.93710 8.11145 0.308918 -0.015676 -0.203405
15.36007 5.28925 13.20309 -3.864740 1.196050 4.496551
14.85995 3.18151 -0.08888 0.152442 0.878850 -0.675296
9.36603 8.14790 12.24823 1.713049 -0.607510 -0.529984
6.63584 11.15758 15.06736 -0.165810 -0.001489 -0.193465
10.70839 4.94696 3.62867 -0.332313 -0.011108 0.159536
9.88294 13.80130 1.04003 -0.041741 -0.033074 -0.013270
6.02883 3.78457 2.18089 -0.032353 -0.006966 0.025696
2.16346 3.86420 10.00652 -1.431100 0.741080 -0.804958
7.76575 4.38147 10.78636 0.415530 -0.567313 -0.100471
14.51734 5.72816 14.17852 3.494106 -1.890285 -3.827691
16.70012 9.47058 14.67268 -0.005368 -0.016549 -0.006635
0.69204 10.72037 6.94524 0.274382 1.028510 -0.629927
8.45236 4.00524 10.61207 -0.333545 -0.112326 0.085316
5.25142 7.70788 13.57212 0.047145 0.100545 0.029252
15.81904 11.55548 9.63268 -0.089339 0.467183 -0.364395
4.34582 11.10585 12.39725 0.258519 -1.215687 0.561404
11.46587 7.40057 11.87622 -1.228633 0.530174 0.493344
15.16522 14.31986 7.35135 0.069626 -0.794520 0.624890
17.89426 8.95266 6.57526 -0.011157 0.018563 0.016661
0.49390 4.63613 9.07082 1.018762 -1.203315 0.262692
0.55385 9.69347 12.04166 0.111885 0.054093 0.042090
7.10042 13.50443 9.07901 0.231759 -0.517427 0.387708
2.29544 2.01049 3.81275 0.000524 -0.035987 0.078789
2.36478 12.61399 0.37977 0.146995 -0.064156 -0.267857
8.14412 11.12464 10.60645 -0.224526 0.409048 -0.297268
13.12426 6.83795 12.54049 -0.203741 0.037791 -0.351121
12.52780 7.16744 12.04327 -0.188097 -0.065733 0.230086
0.56978 7.00456 1.55152 0.313648 -0.408572 0.123692
-----------------------------------------------------------------------------------
total drift: -0.007537 -0.000464 -0.007670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.9341881234 eV
energy without entropy= -64.9508160462 energy(sigma->0) = -65.60639743
d Force = 0.1654691E+01[ 0.164E+01, 0.167E+01] d Energy = 0.1662258E+01-0.757E-02
d Force =-0.3056707E+02[-0.324E+02,-0.287E+02] d Ewald =-0.3050852E+02-0.586E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.444E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.0288
eigenvalue spectrum of G is 1.9628 1.9628 0.7150 0.1617 0.3417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1106493E+00 (-0.2466391E+00)
number of electron 88.0000021 magnetization
augmentation part 1.8840511 magnetization
free energy = -0.660448318618E+02 energy without entropy= -0.651151749283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6516707E+01 (-0.8814560E+00)
number of electron 87.9999981 magnetization
augmentation part 1.3500405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0411
0.0411
free energy = -0.725615385513E+02 energy without entropy= -0.722084233605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5163682E+01 (-0.6013672E+00)
number of electron 88.0000038 magnetization
augmentation part 2.1774864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0392
0.0444 0.0339
free energy = -0.673978562799E+02 energy without entropy= -0.667452708492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1136931E+01 (-0.4343680E+00)
number of electron 88.0000013 magnetization
augmentation part 2.6349115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0372
0.0525 0.0295 0.0295
free energy = -0.662609248035E+02 energy without entropy= -0.656040660404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.3093961E+00 (-0.8824660E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7974495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0430
0.0671 0.0481 0.0316 0.0250
free energy = -0.659515286975E+02 energy without entropy= -0.649658159842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1349558E+00 (-0.4851745E-01)
number of electron 88.0000019 magnetization
augmentation part 1.8514759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0501
0.1057 0.0610 0.0353 0.0253 0.0234
free energy = -0.660864844925E+02 energy without entropy= -0.651537126238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3890126E-02 (-0.6352754E-01)
number of electron 88.0000017 magnetization
augmentation part 2.0809749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
0.1983 0.0726 0.0357 0.0357 0.0231 0.0217
free energy = -0.660903746188E+02 energy without entropy= -0.651689066394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1453864E-02 (-0.7396090E-01)
number of electron 88.0000023 magnetization
augmentation part 1.8377751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0863
0.3656 0.0814 0.0439 0.0346 0.0346 0.0231 0.0212
free energy = -0.660918284827E+02 energy without entropy= -0.651201548947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6741606E-01 (-0.6616042E-01)
number of electron 88.0000019 magnetization
augmentation part 1.9368781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1078
0.5360 0.1016 0.0735 0.0396 0.0396 0.0281 0.0234 0.0204
free energy = -0.660244124254E+02 energy without entropy= -0.650919177792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5878078E-02 (-0.1487618E-01)
number of electron 88.0000021 magnetization
augmentation part 1.9229285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1168
0.6141 0.1496 0.0811 0.0581 0.0381 0.0381 0.0282 0.0233 0.0206
free energy = -0.660302905030E+02 energy without entropy= -0.650448206896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8584001E-02 (-0.1154398E-01)
number of electron 88.0000019 magnetization
augmentation part 1.8882338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1368
0.7207 0.3051 0.0910 0.0687 0.0385 0.0385 0.0206 0.0234 0.0276 0.0338
free energy = -0.660388745040E+02 energy without entropy= -0.650751496577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7275702E-02 (-0.6344263E-02)
number of electron 88.0000019 magnetization
augmentation part 1.8962924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1560
0.6358 0.6358 0.1198 0.0723 0.0723 0.0389 0.0389 0.0206 0.0233 0.0281
0.0305
free energy = -0.660315988018E+02 energy without entropy= -0.650689896614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4906594E-02 (-0.4640878E-02)
number of electron 88.0000020 magnetization
augmentation part 1.9135343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
0.8061 0.8061 0.1491 0.0844 0.0737 0.0538 0.0386 0.0386 0.0206 0.0233
0.0281 0.0303
free energy = -0.660365053959E+02 energy without entropy= -0.650711755526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3156566E-02 (-0.3212270E-02)
number of electron 88.0000020 magnetization
augmentation part 1.8787352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1844
0.9111 0.8080 0.1918 0.1130 0.0777 0.0691 0.0474 0.0385 0.0385 0.0206
0.0233 0.0301 0.0282
free energy = -0.660333488295E+02 energy without entropy= -0.650412897542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3908538E-03 (-0.7130044E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8933361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2039
0.9348 0.9348 0.3990 0.1441 0.0848 0.0661 0.0661 0.0455 0.0385 0.0385
0.0206 0.0233 0.0301 0.0281
free energy = -0.660329579758E+02 energy without entropy= -0.650589059654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2053930E-03 (-0.4912368E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8900872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2045
0.9785 0.9785 0.4448 0.1483 0.0793 0.0793 0.0742 0.0615 0.0445 0.0384
0.0384 0.0206 0.0233 0.0281 0.0301
free energy = -0.660331633688E+02 energy without entropy= -0.650524471212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 17) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2021797E-03 (-0.3402456E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8883271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2284
1.0591 1.0591 0.6148 0.2763 0.1428 0.0892 0.0680 0.0680 0.0529 0.0449
0.0384 0.0384 0.0206 0.0233 0.0281 0.0301
free energy = -0.660329611892E+02 energy without entropy= -0.650484136271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4706849E-03 (-0.1400580E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8924928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2493
1.2183 1.2183 0.7449 0.3285 0.1446 0.0931 0.0805 0.0669 0.0669 0.0206
0.0233 0.0281 0.0301 0.0384 0.0384 0.0448 0.0516
free energy = -0.660334318741E+02 energy without entropy= -0.650517016568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2286962E-04 (-0.2135889E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8870141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
1.6087 1.6087 0.7593 0.3846 0.1760 0.1380 0.0882 0.0679 0.0679 0.0206
0.0233 0.0281 0.0301 0.0384 0.0384 0.0570 0.0450 0.0484
free energy = -0.660334090044E+02 energy without entropy= -0.650548389556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1335785E-04 (-0.1575489E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8891070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2896
1.6875 1.6875 0.7723 0.3968 0.1960 0.1396 0.0885 0.0694 0.0694 0.0679
0.0206 0.0233 0.0281 0.0301 0.0384 0.0384 0.0552 0.0449 0.0480
free energy = -0.660334223623E+02 energy without entropy= -0.650530311107E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2673937E-03 (-0.1167299E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8890809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
2.1031 1.2887 0.8526 0.4107 0.3037 0.1616 0.1410 0.0883 0.0684 0.0684
0.0623 0.0206 0.0233 0.0281 0.0301 0.0384 0.0384 0.0530 0.0450 0.0467
free energy = -0.660331549686E+02 energy without entropy= -0.650535437319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 22) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1376917E-03 (-0.5872673E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8920461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
2.2462 1.0347 1.0347 0.4402 0.3926 0.1747 0.1407 0.0885 0.0769 0.0677
0.0677 0.0206 0.0233 0.0281 0.0301 0.0384 0.0384 0.0591 0.0521 0.0449
0.0469
free energy = -0.660332926603E+02 energy without entropy= -0.650490946040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 23) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.4914366E-04 (-0.5860147E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8952940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
2.2989 1.0342 1.0342 0.4787 0.4051 0.1796 0.1412 0.1205 0.0882 0.0684
0.0684 0.0206 0.0233 0.0634 0.0281 0.0301 0.0384 0.0384 0.0562 0.0502
0.0448 0.0469
free energy = -0.660332435167E+02 energy without entropy= -0.650542368365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 24) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1329234E-05 (-0.1800935E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8949258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2981
2.3820 1.0432 1.0432 0.6261 0.4135 0.2944 0.1727 0.1406 0.0887 0.0813
0.0684 0.0684 0.0206 0.0233 0.0281 0.0301 0.0384 0.0384 0.0606 0.0536
0.0448 0.0483 0.0465
free energy = -0.660332421874E+02 energy without entropy= -0.650534585460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 25) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1485377E-04 (-0.1284824E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8941626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
2.4140 1.0642 1.0642 0.7034 0.4118 0.3264 0.1743 0.1408 0.0927 0.0881
0.0683 0.0683 0.0670 0.0206 0.0233 0.0281 0.0301 0.0384 0.0384 0.0593
0.0531 0.0448 0.0472 0.0472
free energy = -0.660332570412E+02 energy without entropy= -0.650522866505E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 26) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.6794656E-05 (-0.5769117E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8941626 magnetization
free energy = -0.660332502465E+02 energy without entropy= -0.650516261951E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0415 2 -94.4730 3 -62.7815 4 -62.0229 5 -62.9270
6 -62.1380 7 -62.0294 8 -61.8123 9 -62.0066 10 -60.2405
11 -80.3043 12 -80.2350 13 -79.9905 14 -79.9664 15 -43.4383
16 -41.7559 17 -41.4210 18 -41.5566 19 -43.4233 20 -41.9414
21 -41.6165 22 -42.7831 23 -43.3428 24 -41.6264 25 -43.1508
26 -43.4219 27 -42.9792 28 -41.3712 29 -41.3956 30 -41.7374
31 -41.4428 32 -41.6986 33 -41.4710 34 -41.6452 35 -42.0006
36 -43.2005 37 -43.1154 38 -43.4408
E-fermi : -5.7628 XC(G=0): -1.9906 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4688 2.00000
2 -20.7762 2.00000
3 -20.6877 2.00000
4 -20.6317 2.00000
5 -16.3959 2.00000
6 -16.3866 2.00000
7 -16.3783 2.00000
8 -16.1223 2.00000
9 -15.7901 2.00000
10 -15.4085 2.00000
11 -14.9196 2.00000
12 -14.0959 2.00000
13 -12.6934 2.00000
14 -12.5640 2.00000
15 -11.4316 2.00000
16 -9.3578 2.00000
17 -8.7445 2.00000
18 -8.0372 2.00000
19 -8.0371 2.00000
20 -7.9967 2.00000
21 -7.9453 2.00000
22 -7.8829 2.00000
23 -7.2283 2.00000
24 -6.7769 2.00000
25 -6.5911 2.00000
26 -6.2657 2.00217
27 -6.0707 2.05172
28 -6.0524 2.05977
29 -5.9107 1.94581
30 -5.8894 1.86845
31 -5.8869 1.85825
32 -5.8682 1.76904
33 -5.8606 1.72798
34 -5.8557 1.70028
35 -5.8460 1.64099
36 -5.8373 1.58455
37 -5.8311 1.54215
38 -5.8167 1.43855
39 -5.8062 1.35803
40 -5.8000 1.30895
41 -5.7976 1.29000
42 -5.7757 1.10864
43 -5.7689 1.05197
44 -5.7646 1.01561
45 -5.7626 0.99849
46 -5.7585 0.96386
47 -5.7497 0.88972
48 -5.7364 0.77867
49 -5.7135 0.59641
50 -5.7032 0.51981
51 -5.7001 0.49727
52 -5.6960 0.46838
53 -5.6897 0.42502
54 -5.6857 0.39811
55 -5.6844 0.38995
56 -5.6771 0.34320
57 -5.6754 0.33306
58 -5.6714 0.30919
59 -5.5978 0.00771
60 -5.5748 -0.03541
61 -5.5612 -0.05184
62 -5.5288 -0.06992
63 -5.5085 -0.07028
64 -5.3285 -0.00884
65 -5.3033 -0.00545
66 -4.9970 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.924 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.000 0.001 4.398 0.001 0.001 8.207 0.001
0.000 0.000 0.000 0.001 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.207 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.525 0.186 -0.020 -0.015 -0.002 0.003 0.005 0.001
0.186 0.024 0.006 -0.002 -0.001 0.001 0.001 0.000
-0.020 0.006 0.499 -0.036 -0.031 0.029 -0.002 -0.001
-0.015 -0.002 -0.036 0.439 -0.035 -0.002 0.027 -0.002
-0.002 -0.001 -0.031 -0.035 0.500 -0.001 -0.002 0.030
0.003 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.001 0.000 -0.001 -0.002 0.030 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -126.56180 72.84417 -275.11220 -182.52422 -177.93408 -4.65511
Hartree 850.54153 971.86605 710.58426 -124.70822 -96.07458 -3.36865
E(xc) -296.77797 -296.75805 -297.54867 -0.66008 -0.51933 0.08151
Local -1599.08931 -1921.02170 -1308.81661 297.49984 276.33652 4.25745
n-local -22.98438 -16.10005 -15.76451 1.43672 1.67416 -1.41285
augment 11.97788 11.05701 11.65634 0.39290 0.95659 1.04238
Kinetic 1157.25033 1150.20921 1151.12415 12.58017 -3.51075 5.51155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7374187 -21.9970642 -17.9709402 4.0171011 0.9285326 1.4562885
in kB -6.3884535 -7.1198379 -5.8166935 1.3002239 0.3005402 0.4713601
external PRESSURE = -6.4416616 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.302E+01 -.993E+00 0.161E+02 -.311E+01 0.850E+00 -.163E+02 0.119E+00 0.205E+00 0.327E+00 0.463E-03 -.484E-02 0.136E-02
0.110E+02 -.684E+02 0.502E+02 -.117E+02 0.629E+02 -.477E+02 0.102E+01 0.569E+01 -.200E+01 -.383E-03 -.267E-02 0.720E-02
-.143E+01 0.279E+02 0.551E+01 0.172E+01 -.314E+02 -.551E+01 -.372E+00 0.415E+01 0.362E-01 -.187E-02 0.460E-02 -.701E-02
0.208E+02 -.172E+02 0.674E+01 -.311E+02 0.309E+02 -.118E+02 0.101E+02 -.134E+02 0.498E+01 -.838E-02 0.136E-02 0.701E-03
-.883E+01 -.813E+01 0.125E+01 0.103E+02 0.982E+01 -.798E+00 -.199E+01 -.263E+01 -.744E+00 -.696E-03 0.593E-02 0.330E-02
0.203E+02 -.346E+02 0.177E+02 -.232E+02 0.505E+02 -.251E+02 0.275E+01 -.153E+02 0.758E+01 -.128E-01 0.105E-01 -.204E-01
0.157E+02 -.119E+02 0.163E+02 -.319E+02 0.153E+02 -.231E+02 0.162E+02 -.313E+01 0.642E+01 0.275E-02 -.444E-02 0.154E-02
0.251E+01 0.376E+01 0.259E+02 0.134E+01 0.404E+01 -.398E+02 -.387E+01 -.740E+01 0.148E+02 -.406E-02 -.993E-02 -.795E-03
-.188E+02 0.275E+01 -.533E+01 0.344E+02 -.353E+01 -.327E+01 -.155E+02 0.796E+00 0.850E+01 0.150E-02 0.447E-03 0.493E-02
0.172E+02 0.483E+02 -.378E+02 -.178E+02 -.532E+02 0.417E+02 0.864E+00 0.485E+01 -.404E+01 -.173E-02 0.114E-01 0.139E-04
-.553E+02 -.241E+02 0.542E+02 0.676E+02 0.177E+02 -.670E+02 -.161E+02 0.751E+01 0.173E+02 0.460E-02 0.897E-02 -.513E-02
-.821E+01 0.730E+02 -.444E+02 0.845E+01 -.744E+02 0.449E+02 -.861E-01 0.231E+01 -.126E+01 -.221E-03 -.458E-02 0.514E-02
0.533E+01 -.668E+01 -.884E+00 -.964E+01 0.846E+01 0.278E+01 0.607E+01 -.240E+01 -.241E+01 0.826E-02 -.193E-01 -.217E-01
-.664E+01 -.111E+02 -.353E+02 0.726E+01 0.111E+02 0.358E+02 -.787E+00 0.568E-01 -.680E+00 -.581E-03 0.219E-02 -.424E-03
0.338E+02 -.118E+01 -.210E+02 -.386E+02 0.144E+01 0.237E+02 0.466E+01 -.272E+00 -.257E+01 0.129E-02 0.145E-03 0.111E-02
-.344E+01 -.182E+01 -.342E+01 0.338E+01 0.177E+01 0.339E+01 0.128E-01 0.187E-01 0.134E-01 0.419E-02 0.318E-02 0.128E-02
0.130E+01 0.129E+01 -.897E+00 -.134E+01 -.131E+01 0.899E+00 0.894E-02 0.163E-01 0.226E-01 0.788E-04 -.251E-04 0.117E-02
-.541E+01 -.784E-01 -.538E+01 0.415E+01 0.696E+00 0.469E+01 -.222E+00 0.144E+00 -.145E+00 0.901E-04 0.213E-03 -.105E-02
0.202E+02 -.136E+02 -.377E+01 -.233E+02 0.151E+02 0.463E+01 0.359E+01 -.213E+01 -.968E+00 0.522E-03 -.392E-02 -.324E-02
0.260E+02 -.241E+02 -.342E+02 -.238E+02 0.228E+02 0.320E+02 0.136E+01 -.635E+00 -.168E+01 -.170E-02 0.317E-02 0.256E-02
-.230E+01 -.529E+01 -.246E+01 0.231E+01 0.526E+01 0.246E+01 -.110E-01 0.847E-02 -.472E-02 -.351E-04 0.607E-03 -.745E-04
0.109E+02 0.278E+02 -.254E+02 -.118E+02 -.298E+02 0.282E+02 0.112E+01 0.305E+01 -.329E+01 -.102E-02 -.224E-02 0.779E-03
-.159E+02 -.279E+01 0.544E+01 0.192E+02 0.123E+01 -.622E+01 -.373E+01 0.148E+01 0.885E+00 -.117E-02 -.567E-02 -.252E-02
0.513E+01 0.632E+01 -.155E+01 -.505E+01 -.620E+01 0.161E+01 -.382E-01 -.144E-01 -.249E-01 -.142E-02 -.585E-02 -.363E-02
-.313E+02 0.130E+02 -.176E+02 0.355E+02 -.145E+02 0.197E+02 -.411E+01 0.189E+01 -.247E+01 -.158E-02 0.198E-03 -.118E-02
-.103E+01 0.344E+02 -.118E+02 0.220E+01 -.404E+02 0.144E+02 -.102E+01 0.526E+01 -.234E+01 -.594E-02 0.499E-02 -.893E-02
-.227E+01 -.144E+00 0.779E+01 -.365E-01 0.892E+00 -.748E+01 0.101E+01 -.196E+00 0.188E+00 0.172E-02 -.136E-02 -.194E-02
0.195E+00 -.517E+01 0.572E+01 -.144E+00 0.447E+01 -.517E+01 0.199E-01 -.101E+00 0.800E-01 -.696E-04 -.775E-03 0.522E-03
0.885E+00 0.533E+00 0.159E+01 -.899E+00 -.521E+00 -.159E+01 0.340E-02 0.666E-02 0.121E-01 -.664E-03 0.245E-05 0.440E-03
-.109E+01 -.957E+01 -.475E+01 0.203E+01 0.856E+01 0.510E+01 0.135E+00 -.201E+00 -.440E-01 -.306E-03 -.914E-03 -.776E-03
0.459E+01 0.932E+00 0.632E+00 -.452E+01 -.885E+00 -.576E+00 0.348E-01 0.502E-02 -.126E-01 -.148E-02 0.231E-03 -.136E-02
-.157E+01 -.190E+01 0.551E+01 0.178E+01 0.143E+01 -.515E+01 0.242E-01 -.517E-01 0.326E-01 0.165E-03 0.214E-02 -.128E-02
-.132E+01 -.129E+01 0.425E+01 0.133E+01 0.124E+01 -.420E+01 -.858E-02 0.109E-01 0.240E-01 -.274E-03 0.967E-03 0.423E-03
0.544E+01 -.362E+01 -.337E+01 -.530E+01 0.357E+01 0.315E+01 0.609E-02 -.138E-01 -.415E-01 -.434E-02 0.238E-02 -.266E-03
-.264E+01 -.437E+01 0.523E+01 0.246E+01 0.474E+01 -.543E+01 -.569E-01 0.520E-01 -.910E-01 0.359E-03 0.498E-03 -.603E-02
-.113E+02 0.341E+00 -.631E+01 0.137E+02 -.172E+01 0.806E+01 -.255E+01 0.142E+01 -.210E+01 0.421E-03 0.688E-03 -.766E-03
-.126E+01 -.716E+01 0.125E+02 -.143E+00 0.824E+01 -.142E+02 0.122E+01 -.114E+01 0.195E+01 0.923E-03 -.157E-03 -.114E-02
-.211E+02 0.308E+02 -.116E+02 0.243E+02 -.352E+02 0.132E+02 -.311E+01 0.416E+01 -.160E+01 0.165E-02 -.453E-02 0.206E-02
-----------------------------------------------------------------------------------------------
0.322E+01 0.598E+01 -.346E+02 -.355E-14 0.142E-13 -.533E-14 -.320E+01 -.597E+01 0.346E+02 -.217E-01 -.642E-02 -.551E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.035449 0.057046 0.105976
21.03171 3.39140 7.12517 0.401315 0.137794 0.571401
8.29539 2.19113 10.58938 -0.083054 0.654801 0.027306
21.92601 7.86555 1.21939 -0.168070 0.242598 -0.100839
1.49972 14.28515 7.06853 -0.498384 -0.937815 -0.289209
4.16005 12.10084 11.97025 -0.176648 0.596950 0.105311
14.88659 11.96580 9.08751 -0.062568 0.354811 -0.332696
0.97810 11.49482 6.08547 -0.019512 0.390148 0.885131
11.69646 4.88822 3.08143 0.184095 0.014864 -0.096871
21.00508 1.93743 8.10957 0.304473 -0.051420 -0.182841
15.36217 5.28433 13.20172 -3.854692 1.179964 4.508783
14.86082 3.18681 -0.09285 0.157650 0.895689 -0.690186
9.37648 8.14413 12.24518 1.773511 -0.632358 -0.536323
6.63043 11.15968 15.06056 -0.173345 -0.000768 -0.198620
10.70542 4.94697 3.63018 -0.172605 -0.020476 0.071560
9.88276 13.80116 1.03996 -0.041362 -0.032737 -0.013102
6.02866 3.78454 2.18103 -0.032469 -0.007119 0.025857
2.15404 3.86909 10.00127 -1.481752 0.761419 -0.834107
7.76457 4.38038 10.78668 0.471157 -0.601957 -0.114577
14.51312 5.72871 14.18379 3.488339 -1.897563 -3.823909
16.70010 9.47050 14.67264 -0.005229 -0.016481 -0.006297
0.69336 10.72546 6.94278 0.249873 0.972065 -0.543368
8.45394 4.00238 10.61167 -0.388333 -0.087011 0.099658
5.25164 7.70830 13.57226 0.046568 0.101351 0.029773
15.81696 11.55869 9.62988 0.011641 0.427977 -0.309131
4.34874 11.09508 12.40290 0.153299 -0.672790 0.320619
11.45798 7.40385 11.87909 -1.296898 0.551046 0.499099
15.16558 14.31538 7.35487 0.070677 -0.801651 0.630733
17.89421 8.95276 6.57535 -0.011235 0.018341 0.016717
0.50146 4.62917 9.07360 1.079012 -1.210507 0.305981
0.55442 9.69372 12.04191 0.110022 0.052927 0.042774
7.10177 13.50150 9.08119 0.234215 -0.526062 0.391823
2.29545 2.01036 3.81313 0.000744 -0.035125 0.077590
2.36545 12.61368 0.37838 0.148106 -0.064027 -0.269230
8.14286 11.12705 10.60469 -0.228184 0.418983 -0.303196
13.12298 6.83824 12.53863 -0.215452 0.045277 -0.351826
12.52691 7.16711 12.04454 -0.176544 -0.066835 0.232130
0.57244 7.00107 1.55267 0.166187 -0.211349 0.048104
-----------------------------------------------------------------------------------
total drift: -0.005139 0.004533 -0.013121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -66.0332502465 eV
energy without entropy= -65.0516261951 energy(sigma->0) = -65.70604223
d Force = 0.9915900E-01[ 0.928E-01, 0.106E+00] d Energy = 0.9906212E-01 0.969E-04
d Force =-0.2800440E+00[-0.318E+00,-0.242E+00] d Ewald =-0.2801685E+00 0.125E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.434E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3613
eigenvalue spectrum of G is 21.4324 1.7418 1.7418 0.1362 0.7247 0.3911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6967444E+01 (-0.1142060E+03)
number of electron 88.0000017 magnetization
augmentation part 1.5777904 magnetization
free energy = -0.590658125798E+02 energy without entropy= -0.581280865636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1148473E+03 (-0.7202196E+02)
number of electron 88.0000009 magnetization
augmentation part 2.0566861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2875
0.2875
free energy = -0.173913154712E+03 energy without entropy= -0.173858406000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7840887E+02 (-0.7069933E+01)
number of electron 88.0000040 magnetization
augmentation part 2.3256828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2265
0.2265 0.2265
free energy = -0.955042883856E+02 energy without entropy= -0.955021978626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1620020E+02 (-0.2257775E+01)
number of electron 88.0000017 magnetization
augmentation part 2.5325744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
0.2881 0.2881 0.1241
free energy = -0.793040905112E+02 energy without entropy= -0.792259669275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3375878E+01 (-0.2711845E+01)
number of electron 88.0000022 magnetization
augmentation part 2.8846666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
0.2931 0.2931 0.1253 0.1253
free energy = -0.759282123504E+02 energy without entropy= -0.756331161611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5583409E+01 (-0.1600891E+01)
number of electron 88.0000039 magnetization
augmentation part 2.1976818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
0.3500 0.3500 0.1597 0.1306 0.0782
free energy = -0.703448029540E+02 energy without entropy= -0.698497058020E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6048147E+00 (-0.9585433E+00)
number of electron 87.9999989 magnetization
augmentation part 1.8371510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2001
0.3744 0.3744 0.1994 0.1048 0.1048 0.0429
free energy = -0.697399882556E+02 energy without entropy= -0.693183091898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2205818E+01 (-0.7688269E+00)
number of electron 88.0000002 magnetization
augmentation part 2.3779777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.3889 0.3889 0.2131 0.1217 0.1217 0.0585 0.0538
free energy = -0.675341704108E+02 energy without entropy= -0.670437529096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2011733E+00 (-0.5554997E+00)
number of electron 88.0000034 magnetization
augmentation part 2.1844489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
0.4692 0.4692 0.1985 0.1985 0.1395 0.0898 0.0466 0.0466
free energy = -0.673329970811E+02 energy without entropy= -0.668241853050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1771191E+01 (-0.4119982E+00)
number of electron 88.0000007 magnetization
augmentation part 2.4634355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2150
0.5244 0.5244 0.2532 0.2532 0.1192 0.0985 0.0729 0.0445 0.0445
free energy = -0.655618065249E+02 energy without entropy= -0.650354227190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9475668E+00 (-0.3225194E+00)
number of electron 88.0000006 magnetization
augmentation part 1.2396909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2093
0.5515 0.5515 0.2744 0.2744 0.1165 0.1165 0.0595 0.0595 0.0446 0.0446
free energy = -0.646142396795E+02 energy without entropy= -0.639779454688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3868376E-01 (-0.6282227E+00)
number of electron 88.0000015 magnetization
augmentation part 2.0329465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
0.5170 0.5170 0.2742 0.2742 0.2135 0.1241 0.0932 0.0583 0.0461 0.0461
0.0343
free energy = -0.646529234376E+02 energy without entropy= -0.639488246890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1030654E+00 (-0.4920431E+00)
number of electron 88.0000002 magnetization
augmentation part 2.2261029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1949
0.5260 0.5260 0.3145 0.2510 0.2510 0.1327 0.0915 0.0751 0.0467 0.0467
0.0459 0.0320
free energy = -0.645498580837E+02 energy without entropy= -0.638040002699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6511056E+00 (-0.5443700E+00)
number of electron 88.0000020 magnetization
augmentation part 2.1729389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1902
0.5395 0.5395 0.2844 0.2844 0.2916 0.1095 0.1095 0.0780 0.0585 0.0585
0.0435 0.0435 0.0322
free energy = -0.652009636592E+02 energy without entropy= -0.645422085974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3225143E+00 (-0.1339664E+00)
number of electron 88.0000026 magnetization
augmentation part 2.3177570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2280
0.6789 0.6789 0.4502 0.4502 0.2056 0.2056 0.1328 0.0940 0.0707 0.0680
0.0440 0.0440 0.0366 0.0324
free energy = -0.648784493544E+02 energy without entropy= -0.641896172009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4380222E-01 (-0.3421371E+00)
number of electron 87.9999998 magnetization
augmentation part 0.7266813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2229
0.6349 0.6349 0.5304 0.5304 0.2207 0.2207 0.1244 0.0978 0.0656 0.0656
0.0638 0.0437 0.0437 0.0334 0.0334
free energy = -0.649222515699E+02 energy without entropy= -0.640701548062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3489359E+00 (-0.3864378E+00)
number of electron 87.9999987 magnetization
augmentation part 1.0889058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
0.5742 0.5742 0.5746 0.5746 0.2296 0.2296 0.1232 0.0994 0.0674 0.0561
0.0561 0.0482 0.0482 0.0449 0.0339 0.0339
free energy = -0.652711874405E+02 energy without entropy= -0.645390089242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9011640E+00 (-0.1579931E+00)
number of electron 87.9999991 magnetization
augmentation part 1.6224445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2107
0.6727 0.6727 0.5074 0.5074 0.2439 0.2439 0.1235 0.1011 0.0873 0.0873
0.0718 0.0543 0.0543 0.0439 0.0439 0.0334 0.0334
free energy = -0.643700234854E+02 energy without entropy= -0.634252467386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1129856E+00 (-0.2833192E+00)
number of electron 88.0000027 magnetization
augmentation part 1.5733971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2162
0.7647 0.7647 0.4988 0.4988 0.2529 0.2529 0.1124 0.1124 0.1155 0.1155
0.0815 0.0670 0.0541 0.0452 0.0452 0.0427 0.0337 0.0337
free energy = -0.642570378530E+02 energy without entropy= -0.632024140395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2015938E+00 (-0.1401162E+00)
number of electron 88.0000006 magnetization
augmentation part 1.2005724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
0.8945 0.8945 0.5342 0.5342 0.2811 0.2811 0.1654 0.1654 0.1183 0.0979
0.0701 0.0701 0.0604 0.0501 0.0501 0.0433 0.0433 0.0337 0.0337
free energy = -0.644586316917E+02 energy without entropy= -0.635875072025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2085497E-01 (-0.1357693E+00)
number of electron 87.9999994 magnetization
augmentation part 1.3075497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.0041 1.0041 0.5442 0.5442 0.3105 0.3105 0.1963 0.1963 0.1280 0.0866
0.0736 0.0736 0.0756 0.0525 0.0525 0.0494 0.0439 0.0439 0.0337 0.0337
free energy = -0.644377767260E+02 energy without entropy= -0.635082326087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4103665E+00 (-0.1250483E+00)
number of electron 88.0000007 magnetization
augmentation part 1.8224097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
1.0771 1.0771 0.5409 0.5409 0.3346 0.3346 0.2022 0.2022 0.1457 0.0986
0.0986 0.0739 0.0739 0.0602 0.0602 0.0483 0.0483 0.0439 0.0439 0.0337
0.0337
free energy = -0.640274102544E+02 energy without entropy= -0.630453010465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1053432E+00 (-0.8747490E-01)
number of electron 88.0000008 magnetization
augmentation part 1.6148686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2572
1.2108 1.2108 0.5481 0.5481 0.3538 0.3538 0.2749 0.1776 0.1776 0.1211
0.0873 0.0740 0.0740 0.0746 0.0615 0.0548 0.0498 0.0498 0.0440 0.0440
0.0337 0.0337
free energy = -0.641327534372E+02 energy without entropy= -0.630867116265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3230997E-01 (-0.4000352E-01)
number of electron 88.0000018 magnetization
augmentation part 1.6676312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2662
1.3259 1.3259 0.5529 0.5529 0.3522 0.3522 0.3224 0.1911 0.1911 0.1544
0.1261 0.0903 0.0732 0.0732 0.0712 0.0591 0.0540 0.0491 0.0491 0.0440
0.0440 0.0337 0.0337
free energy = -0.641004434684E+02 energy without entropy= -0.630617187682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1100764E+00 (-0.4830965E-01)
number of electron 88.0000024 magnetization
augmentation part 1.6574662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
1.4837 1.4837 0.5578 0.5578 0.3667 0.3667 0.3480 0.3480 0.1846 0.1846
0.1235 0.0900 0.0738 0.0738 0.0715 0.0337 0.0337 0.0440 0.0440 0.0567
0.0567 0.0576 0.0491 0.0491
free energy = -0.642105199065E+02 energy without entropy= -0.632288835410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4824124E-01 (-0.1564831E-01)
number of electron 88.0000026 magnetization
augmentation part 1.7420328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2789
1.5196 1.5196 0.5591 0.5591 0.3744 0.3744 0.3722 0.3722 0.1833 0.1833
0.1251 0.0965 0.0891 0.0737 0.0737 0.0719 0.0614 0.0553 0.0553 0.0488
0.0488 0.0440 0.0440 0.0337 0.0337
free energy = -0.641622786681E+02 energy without entropy= -0.632254221845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 27) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1101936E-02 (-0.2112854E-01)
number of electron 88.0000024 magnetization
augmentation part 1.6874490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
1.5371 1.5371 0.5566 0.5566 0.4779 0.4779 0.3236 0.3236 0.2119 0.1838
0.1838 0.1219 0.0894 0.0736 0.0736 0.0708 0.0669 0.0337 0.0337 0.0440
0.0440 0.0588 0.0561 0.0491 0.0491 0.0495
free energy = -0.641611767319E+02 energy without entropy= -0.631583184318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8163765E-01 (-0.3320404E-01)
number of electron 88.0000011 magnetization
augmentation part 1.7721027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
1.7776 1.3485 0.5569 0.5569 0.5180 0.5180 0.3235 0.3235 0.2275 0.1896
0.1896 0.1231 0.1027 0.0914 0.0735 0.0735 0.0707 0.0661 0.0337 0.0337
0.0440 0.0440 0.0542 0.0542 0.0488 0.0488 0.0504
free energy = -0.640795390857E+02 energy without entropy= -0.630378690240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1469079E-01 (-0.1302081E-01)
number of electron 88.0000015 magnetization
augmentation part 1.8339193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2820
1.8311 1.3771 0.5568 0.5568 0.5730 0.5730 0.3376 0.3376 0.2476 0.1892
0.1892 0.1557 0.1210 0.0901 0.0736 0.0736 0.0708 0.0703 0.0337 0.0337
0.0606 0.0440 0.0440 0.0549 0.0549 0.0488 0.0488 0.0485
free energy = -0.640648482911E+02 energy without entropy= -0.630133583250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3341430E-02 (-0.6001819E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9265819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
1.7641 1.4836 0.5933 0.5933 0.5571 0.5571 0.3421 0.3421 0.2149 0.2149
0.1865 0.1865 0.1219 0.1149 0.0903 0.0735 0.0735 0.0699 0.0684 0.0337
0.0337 0.0440 0.0440 0.0489 0.0489 0.0544 0.0544 0.0593 0.0484
free energy = -0.640615068609E+02 energy without entropy= -0.630617084548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1825963E-01 (-0.3826603E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9324186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
1.9095 1.4660 0.6358 0.6358 0.5542 0.5542 0.3728 0.3728 0.2990 0.2990
0.1845 0.1845 0.1737 0.1214 0.0897 0.0735 0.0735 0.0768 0.0688 0.0688
0.0337 0.0337 0.0440 0.0440 0.0489 0.0489 0.0540 0.0540 0.0566 0.0484
free energy = -0.640797664933E+02 energy without entropy= -0.630677003996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3322390E-01 (-0.8703170E-02)
number of electron 88.0000010 magnetization
augmentation part 1.7302862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
2.0868 1.3707 0.7063 0.7063 0.5524 0.5524 0.3718 0.3718 0.3621 0.3621
0.1868 0.1868 0.1639 0.1213 0.1213 0.0903 0.0735 0.0735 0.0730 0.0679
0.0337 0.0337 0.0640 0.0440 0.0440 0.0489 0.0489 0.0548 0.0548 0.0532
0.0488
free energy = -0.641129903971E+02 energy without entropy= -0.630336663905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 33) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7448900E-02 (-0.3037378E-02)
number of electron 88.0000010 magnetization
augmentation part 1.6706885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
2.1539 1.3422 0.7395 0.7395 0.5531 0.5531 0.4430 0.3567 0.3567 0.3631
0.1858 0.1858 0.1527 0.1527 0.1261 0.0902 0.0736 0.0736 0.0746 0.0337
0.0337 0.0678 0.0440 0.0440 0.0618 0.0618 0.0489 0.0489 0.0557 0.0536
0.0536 0.0483
free energy = -0.641055414967E+02 energy without entropy= -0.629998302197E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1651647E-01 (-0.2203537E-02)
number of electron 88.0000008 magnetization
augmentation part 1.7011457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3004
2.2920 1.1793 0.8659 0.8659 0.5548 0.5548 0.4609 0.4609 0.3368 0.3368
0.1933 0.1933 0.1868 0.1701 0.1701 0.1216 0.0899 0.0736 0.0736 0.0756
0.0682 0.0682 0.0337 0.0337 0.0440 0.0440 0.0489 0.0489 0.0567 0.0549
0.0549 0.0515 0.0486
free energy = -0.640890250283E+02 energy without entropy= -0.629944160683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5105652E-03 (-0.8699385E-03)
number of electron 88.0000009 magnetization
augmentation part 1.6879069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3030
2.3334 1.1820 0.9107 0.9107 0.5558 0.5558 0.4929 0.4929 0.3357 0.3357
0.2258 0.2258 0.1867 0.1867 0.1670 0.1185 0.1185 0.0901 0.0735 0.0735
0.0745 0.0676 0.0676 0.0337 0.0337 0.0440 0.0440 0.0489 0.0489 0.0566
0.0543 0.0543 0.0521 0.0484
free energy = -0.640885144631E+02 energy without entropy= -0.629905420823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1928899E-01 (-0.2282646E-02)
number of electron 88.0000010 magnetization
augmentation part 1.7743244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3068
2.3763 1.1629 0.9907 0.9907 0.5562 0.5562 0.5397 0.5397 0.3431 0.3431
0.2377 0.2377 0.1925 0.1925 0.1674 0.1436 0.1227 0.0900 0.0735 0.0735
0.0789 0.0737 0.0678 0.0678 0.0337 0.0337 0.0440 0.0440 0.0489 0.0489
0.0567 0.0544 0.0544 0.0521 0.0485
free energy = -0.640692254736E+02 energy without entropy= -0.629908132246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1213749E-01 (-0.8347412E-03)
number of electron 88.0000010 magnetization
augmentation part 1.8453971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
2.4532 1.1531 1.1531 0.9707 0.5563 0.5563 0.5703 0.5703 0.3414 0.3414
0.2628 0.2628 0.2074 0.1919 0.1919 0.1486 0.1230 0.1173 0.0736 0.0736
0.0900 0.0751 0.0337 0.0337 0.0681 0.0681 0.0440 0.0440 0.0646 0.0489
0.0489 0.0568 0.0543 0.0543 0.0521 0.0485
free energy = -0.640813629682E+02 energy without entropy= -0.630260077300E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 38) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1484370E-01 (-0.5788391E-03)
number of electron 88.0000009 magnetization
augmentation part 1.8242306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
2.4653 1.2669 1.2669 0.9581 0.5562 0.5562 0.5736 0.5736 0.3496 0.3496
0.2958 0.2958 0.2161 0.1924 0.1924 0.1466 0.1466 0.1209 0.0990 0.0735
0.0735 0.0902 0.0746 0.0337 0.0337 0.0678 0.0678 0.0440 0.0440 0.0631
0.0489 0.0489 0.0567 0.0544 0.0544 0.0521 0.0485
free energy = -0.640962066661E+02 energy without entropy= -0.630324234007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6350822E-02 (-0.1645606E-03)
number of electron 88.0000010 magnetization
augmentation part 1.8256900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
2.4814 1.3632 1.3632 0.9499 0.5560 0.5560 0.5927 0.5927 0.3542 0.3542
0.3122 0.3122 0.2158 0.1933 0.1933 0.1582 0.1582 0.1193 0.1139 0.0735
0.0735 0.0901 0.0337 0.0337 0.0440 0.0440 0.0739 0.0739 0.0679 0.0679
0.0489 0.0489 0.0622 0.0568 0.0544 0.0544 0.0521 0.0485
free energy = -0.640898558436E+02 energy without entropy= -0.630288599860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6059341E-02 (-0.4773317E-03)
number of electron 88.0000010 magnetization
augmentation part 1.8488262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
2.5225 1.4670 1.4670 0.8715 0.6973 0.6973 0.5557 0.5557 0.4570 0.4570
0.3478 0.3478 0.2409 0.2409 0.1907 0.1907 0.1845 0.1489 0.1210 0.1125
0.0736 0.0736 0.0900 0.0337 0.0337 0.0749 0.0440 0.0440 0.0677 0.0677
0.0683 0.0489 0.0489 0.0607 0.0568 0.0544 0.0544 0.0521 0.0485
free energy = -0.640837965028E+02 energy without entropy= -0.630297785382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 41) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3489624E-02 (-0.5992546E-03)
number of electron 88.0000010 magnetization
augmentation part 1.9016981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
2.5268 1.5407 1.5407 0.8317 0.7995 0.7995 0.5559 0.5559 0.6044 0.6044
0.3457 0.3457 0.2753 0.2753 0.2591 0.1903 0.1903 0.1777 0.1496 0.1209
0.1129 0.0736 0.0736 0.0900 0.0337 0.0337 0.0749 0.0440 0.0440 0.0678
0.0678 0.0682 0.0489 0.0489 0.0606 0.0568 0.0544 0.0544 0.0521 0.0485
free energy = -0.640872861264E+02 energy without entropy= -0.630577148484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 42) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1950405E-02 (-0.2777792E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8941080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3570
2.5227 1.5611 1.5611 0.9531 0.9531 0.8373 0.6247 0.6247 0.5559 0.5559
0.3469 0.3469 0.3246 0.3246 0.2537 0.2537 0.1900 0.1900 0.1794 0.1494
0.1209 0.1130 0.0736 0.0736 0.0900 0.0337 0.0337 0.0749 0.0440 0.0440
0.0678 0.0678 0.0682 0.0489 0.0489 0.0606 0.0568 0.0544 0.0544 0.0521
0.0485
free energy = -0.640892365316E+02 energy without entropy= -0.630588160855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1464536E-02 (-0.6532191E-04)
number of electron 88.0000012 magnetization
augmentation part 1.9036674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
2.5211 1.7344 1.3658 1.2846 1.2846 0.8075 0.6607 0.6607 0.5559 0.5559
0.4278 0.4278 0.3471 0.3471 0.3011 0.2645 0.2645 0.1901 0.1901 0.1785
0.1495 0.1209 0.1129 0.0736 0.0736 0.0900 0.0337 0.0337 0.0749 0.0440
0.0440 0.0678 0.0678 0.0682 0.0489 0.0489 0.0606 0.0568 0.0544 0.0544
0.0521 0.0485
free energy = -0.640907010675E+02 energy without entropy= -0.630648611346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1084906E-02 (-0.1893413E-04)
number of electron 88.0000012 magnetization
augmentation part 1.9002870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3954
2.3676 2.2255 1.4781 1.4781 1.0810 0.7881 0.7881 0.6671 0.6671 0.5559
0.5559 0.4400 0.3470 0.3470 0.3264 0.3264 0.2635 0.2635 0.1901 0.1901
0.1786 0.1495 0.1209 0.1129 0.0736 0.0736 0.0900 0.0337 0.0337 0.0749
0.0440 0.0440 0.0678 0.0678 0.0682 0.0489 0.0489 0.0606 0.0568 0.0544
0.0544 0.0521 0.0485
free energy = -0.640917859730E+02 energy without entropy= -0.630658421984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 45) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.5257121E-03 (-0.2833717E-04)
number of electron 88.0000012 magnetization
augmentation part 1.9043451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
2.5130 2.0606 2.0606 1.2145 1.2145 0.7736 0.6773 0.6773 0.5559 0.5559
0.6425 0.6425 0.3470 0.3470 0.3485 0.3485 0.2918 0.2634 0.2634 0.1901
0.1901 0.1786 0.1495 0.1209 0.1129 0.0736 0.0736 0.0900 0.0337 0.0337
0.0749 0.0440 0.0440 0.0678 0.0678 0.0682 0.0489 0.0489 0.0606 0.0568
0.0544 0.0544 0.0521 0.0485
free energy = -0.640923116851E+02 energy without entropy= -0.630690113466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 46) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3250787E-03 (-0.1458763E-04)
number of electron 88.0000012 magnetization
augmentation part 1.8960411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
2.3327 1.8782 1.8782 1.0804 1.0804 0.6867 0.6867 0.5781 0.5781 0.5427
0.5427 0.3507 0.3507 0.3489 0.3049 0.2198 0.1943 0.1943 0.1511 0.1242
0.1008 0.0186 0.0899 0.0272 0.0272 0.0373 0.0373 0.0751 0.0692 0.0692
0.0556 0.0556 0.0497 0.0497 0.0663 0.0612 0.0612 0.0581 0.0545 0.0513
free energy = -0.640926367638E+02 energy without entropy= -0.630661430100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 47) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1125904E-03 (-0.2601722E-05)
number of electron 88.0000012 magnetization
augmentation part 1.8993617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3856
2.2820 1.8992 1.8992 1.0602 1.0602 0.7858 0.7858 0.5614 0.5614 0.5653
0.5653 0.3951 0.3720 0.3720 0.3474 0.3120 0.2009 0.2009 0.2068 0.1498
0.1246 0.0174 0.0929 0.0899 0.0278 0.0278 0.0372 0.0372 0.0744 0.0686
0.0686 0.0670 0.0548 0.0548 0.0605 0.0605 0.0592 0.0492 0.0492 0.0545
0.0512
free energy = -0.640927493542E+02 energy without entropy= -0.630672016011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 48) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4012776E-04 (-0.8893001E-06)
number of electron 88.0000012 magnetization
augmentation part 1.8989580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4221
2.7458 2.5997 1.5061 1.5061 1.0878 1.0878 0.6616 0.6616 0.5610 0.5610
0.5301 0.5301 0.3830 0.3830 0.3252 0.3252 0.3032 0.2005 0.2005 0.2003
0.1514 0.1246 0.0173 0.0276 0.0276 0.0881 0.0867 0.0374 0.0374 0.0744
0.0682 0.0682 0.0647 0.0647 0.0595 0.0543 0.0543 0.0494 0.0494 0.0571
0.0533 0.0533
free energy = -0.640927894820E+02 energy without entropy= -0.630672538724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 49) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6287193E-04 (-0.2566372E-05)
number of electron 88.0000012 magnetization
augmentation part 1.9005310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
2.9601 2.4350 1.6148 1.6148 1.1178 1.1178 0.6518 0.6518 0.5808 0.5808
0.5269 0.5269 0.4590 0.3569 0.3569 0.3421 0.3124 0.3124 0.1952 0.1952
0.1912 0.1519 0.1245 0.0192 0.0250 0.0250 0.0885 0.0370 0.0370 0.0777
0.0777 0.0739 0.0689 0.0632 0.0632 0.0552 0.0552 0.0592 0.0490 0.0490
0.0564 0.0529 0.0529
free energy = -0.640928523539E+02 energy without entropy= -0.630682766892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 50) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2607828E-04 (-0.5968360E-06)
number of electron 88.0000012 magnetization
augmentation part 1.8997313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4416
3.0626 2.4066 1.6840 1.6840 1.0509 1.0509 0.8239 0.8239 0.5430 0.5430
0.5980 0.5980 0.5522 0.3645 0.3645 0.3652 0.3243 0.3243 0.3074 0.1985
0.1985 0.2003 0.1516 0.1257 0.0178 0.0260 0.0260 0.0866 0.0846 0.0365
0.0365 0.0741 0.0711 0.0689 0.0639 0.0639 0.0551 0.0551 0.0491 0.0491
0.0570 0.0570 0.0528 0.0528
free energy = -0.640928784322E+02 energy without entropy= -0.630680874947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 51) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2855067E-04 (-0.3998415E-06)
number of electron 88.0000012 magnetization
augmentation part 1.8995364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
2.3966 1.9505 1.1796 1.1796 0.9796 0.7936 0.7936 0.8113 0.5768 0.4019
0.4019 0.3958 0.3562 0.3130 0.3130 0.2940 0.2940 0.1630 0.1609 0.1224
0.1163 0.0151 0.0151 0.0223 0.0856 0.0299 0.0699 0.0699 0.0412 0.0721
0.0466 0.0466 0.0491 0.0688 0.0670 0.0588 0.0588 0.0591 0.0562 0.0552
free energy = -0.640929069829E+02 energy without entropy= -0.630680210990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 52) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4392382E-06 (-0.3956631E-06)
number of electron 88.0000012 magnetization
augmentation part 1.8995364 magnetization
free energy = -0.640929074221E+02 energy without entropy= -0.630680368690E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0525 2 -94.5600 3 -62.8668 4 -62.0349 5 -62.9611
6 -62.1998 7 -62.0116 8 -61.9991 9 -61.9945 10 -60.3818
11 -80.1440 12 -80.1241 13 -79.9174 14 -79.9669 15 -43.5202
16 -41.7736 17 -41.4261 18 -41.5231 19 -43.2399 20 -41.8525
21 -41.6226 22 -42.7113 23 -43.1769 24 -41.6710 25 -43.2972
26 -42.9779 27 -43.6065 28 -41.4495 29 -41.3944 30 -41.8154
31 -41.4465 32 -41.5558 33 -41.4664 34 -41.6359 35 -41.9374
36 -43.6650 37 -43.8099 38 -43.3733
E-fermi : -5.7633 XC(G=0): -1.9982 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4471 2.00000
2 -20.7152 2.00000
3 -20.6327 2.00000
4 -20.6171 2.00000
5 -16.4311 2.00000
6 -16.3433 2.00000
7 -16.2386 2.00000
8 -16.1111 2.00000
9 -15.8148 2.00000
10 -15.4542 2.00000
11 -14.7230 2.00000
12 -14.1591 2.00000
13 -13.4134 2.00000
14 -12.6978 2.00000
15 -11.4684 2.00000
16 -9.4217 2.00000
17 -8.7882 2.00000
18 -8.0388 2.00000
19 -8.0337 2.00000
20 -8.0076 2.00000
21 -7.9538 2.00000
22 -7.9453 2.00000
23 -6.9389 2.00000
24 -6.4951 2.00000
25 -6.2014 2.00825
26 -6.1486 2.02013
27 -6.1005 2.03832
28 -5.9657 2.05263
29 -5.8947 1.88789
30 -5.8829 1.83803
31 -5.8719 1.78558
32 -5.8588 1.71502
33 -5.8521 1.67570
34 -5.8482 1.65149
35 -5.8405 1.60235
36 -5.8298 1.52991
37 -5.8275 1.51318
38 -5.8205 1.46244
39 -5.8121 1.39945
40 -5.8038 1.33454
41 -5.7881 1.20811
42 -5.7803 1.14297
43 -5.7779 1.12328
44 -5.7734 1.08507
45 -5.7605 0.97571
46 -5.7545 0.92527
47 -5.7515 0.90048
48 -5.7403 0.80633
49 -5.7212 0.65218
50 -5.7128 0.58701
51 -5.7017 0.50481
52 -5.7008 0.49841
53 -5.6907 0.42776
54 -5.6866 0.40077
55 -5.6856 0.39438
56 -5.6803 0.36023
57 -5.6745 0.32419
58 -5.6730 0.31541
59 -5.6212 0.07278
60 -5.6046 0.02310
61 -5.5862 -0.01766
62 -5.5580 -0.05532
63 -5.5341 -0.06881
64 -5.4745 -0.06013
65 -5.4322 -0.04102
66 -5.1716 -0.00023
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.926 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.518 0.188 -0.019 -0.016 -0.001 0.003 0.005 0.000
0.188 0.024 0.006 -0.002 -0.002 0.001 0.001 0.000
-0.019 0.006 0.495 -0.034 -0.032 0.030 -0.002 -0.001
-0.016 -0.002 -0.034 0.430 -0.030 -0.002 0.027 -0.002
-0.001 -0.002 -0.032 -0.030 0.507 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -141.69588 30.30998 -259.25156 -186.25957 -171.95102 -9.53268
Hartree 829.39332 948.27789 711.51183 -126.60589 -92.15935 -8.98099
E(xc) -296.68046 -296.82789 -297.23081 -0.65732 -0.56699 0.08483
Local -1560.84941 -1854.81427 -1327.12126 304.84550 270.86994 16.44555
n-local -23.22580 -15.19704 -17.08656 1.99054 2.54015 -0.69892
augment 12.05191 11.26205 11.65797 0.40618 0.70231 0.71350
Kinetic 1158.72834 1150.20232 1153.84574 9.00224 -8.73776 3.70770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3716868 -20.8806616 -17.7683535 2.7216865 0.6972683 1.7389927
in kB -5.2990597 -6.7584894 -5.7511218 0.8809342 0.2256864 0.5628636
external PRESSURE = -5.9362236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.254E+01 -.792E+00 0.158E+02 -.261E+01 0.642E+00 -.161E+02 0.102E+00 0.210E+00 0.351E+00 -.182E-02 -.953E-03 -.419E-02
0.110E+02 -.653E+02 0.513E+02 -.119E+02 0.596E+02 -.492E+02 0.150E+01 0.601E+01 -.122E+01 0.171E-02 -.336E-02 -.120E-03
-.235E+01 0.253E+02 0.519E+01 0.263E+01 -.276E+02 -.512E+01 -.361E+00 0.282E+01 -.712E-01 0.874E-03 -.238E-02 -.240E-03
0.206E+02 -.169E+02 0.710E+01 -.308E+02 0.304E+02 -.122E+02 0.101E+02 -.134E+02 0.502E+01 -.547E-04 -.775E-03 0.153E-02
-.927E+01 -.216E+01 0.344E+01 0.107E+02 0.271E+01 -.306E+01 -.194E+01 -.756E+00 -.546E+00 -.366E-02 -.505E-03 -.188E-02
0.190E+02 -.295E+02 0.162E+02 -.225E+02 0.433E+02 -.244E+02 0.351E+01 -.145E+02 0.876E+01 -.612E-02 0.239E-02 -.196E-02
0.164E+02 -.127E+02 0.169E+02 -.324E+02 0.171E+02 -.243E+02 0.156E+02 -.405E+01 0.700E+01 0.225E-02 0.996E-03 -.108E-02
0.241E+01 0.681E+00 0.254E+02 0.117E+01 0.683E+01 -.390E+02 -.380E+01 -.776E+01 0.148E+02 -.155E-02 0.314E-02 0.102E-02
-.193E+02 0.265E+01 -.463E+01 0.351E+02 -.353E+01 -.413E+01 -.155E+02 0.882E+00 0.855E+01 0.230E-02 -.136E-02 0.590E-03
0.172E+02 0.452E+02 -.392E+02 -.182E+02 -.508E+02 0.438E+02 0.137E+01 0.553E+01 -.478E+01 0.202E-02 -.177E-02 -.260E-02
-.547E+02 -.165E+02 0.492E+02 0.681E+02 0.101E+02 -.631E+02 -.175E+02 0.803E+01 0.181E+02 0.148E-02 -.997E-02 0.660E-02
-.961E+01 0.637E+02 -.368E+02 0.992E+01 -.645E+02 0.370E+02 -.248E+00 0.129E+01 -.569E+00 0.201E-02 0.239E-03 0.971E-03
-.903E+00 -.200E+01 0.398E-01 -.923E+00 0.276E+01 0.145E+01 0.242E+01 -.897E+00 -.189E+01 0.297E-02 -.101E-02 -.230E-02
-.337E+01 -.131E+02 -.338E+02 0.377E+01 0.130E+02 0.339E+02 -.464E+00 0.818E-01 -.224E+00 -.891E-02 0.661E-02 0.370E-02
0.339E+02 -.144E+01 -.213E+02 -.391E+02 0.174E+01 0.241E+02 0.476E+01 -.310E+00 -.264E+01 0.255E-02 -.428E-03 -.958E-03
-.354E+01 -.210E+01 -.331E+01 0.347E+01 0.204E+01 0.328E+01 0.122E-01 0.195E-01 0.123E-01 0.260E-03 0.110E-02 -.901E-04
0.131E+01 0.137E+01 -.871E+00 -.135E+01 -.139E+01 0.873E+00 0.903E-02 0.159E-01 0.227E-01 -.815E-03 -.466E-03 0.566E-03
-.291E+01 -.647E+00 -.404E+01 0.243E+01 0.904E+00 0.378E+01 -.430E-01 0.579E-01 -.454E-01 -.140E-02 -.340E-03 -.703E-03
0.202E+02 -.129E+02 -.380E+01 -.242E+02 0.150E+02 0.486E+01 0.394E+01 -.229E+01 -.105E+01 -.187E-03 -.174E-02 -.645E-03
0.276E+02 -.216E+02 -.376E+02 -.257E+02 0.205E+02 0.357E+02 0.159E+01 -.654E+00 -.197E+01 0.395E-03 -.204E-02 0.138E-02
-.230E+01 -.530E+01 -.253E+01 0.230E+01 0.527E+01 0.253E+01 -.116E-01 0.987E-02 -.457E-02 0.753E-03 -.166E-03 0.215E-03
0.101E+02 0.234E+02 -.275E+02 -.108E+02 -.249E+02 0.299E+02 0.100E+01 0.251E+01 -.348E+01 0.152E-03 0.177E-02 -.169E-02
-.164E+02 -.408E+00 0.553E+01 0.205E+02 -.166E+01 -.651E+01 -.404E+01 0.180E+01 0.967E+00 0.223E-03 -.162E-02 -.556E-03
0.574E+01 0.600E+01 -.166E+01 -.562E+01 -.590E+01 0.170E+01 -.419E-01 -.155E-01 -.219E-01 -.273E-02 -.386E-03 0.651E-03
-.314E+02 0.135E+02 -.181E+02 0.359E+02 -.153E+02 0.206E+02 -.424E+01 0.202E+01 -.260E+01 0.662E-03 0.246E-03 -.344E-03
-.299E+01 0.303E+02 -.152E+02 0.402E+01 -.340E+02 0.174E+02 -.111E+01 0.428E+01 -.247E+01 -.199E-02 0.651E-03 -.456E-03
0.867E+01 -.263E+01 0.946E+01 -.117E+02 0.330E+01 -.975E+01 0.244E+01 -.404E+00 0.542E+00 0.424E-02 -.161E-02 -.958E-03
0.316E+00 -.423E+01 0.499E+01 -.270E+00 0.369E+01 -.457E+01 0.178E-01 -.726E-01 0.587E-01 0.720E-03 0.906E-04 0.156E-03
0.956E+00 0.467E+00 0.160E+01 -.972E+00 -.454E+00 -.159E+01 0.395E-02 0.777E-02 0.123E-01 0.721E-03 0.186E-03 -.168E-03
-.254E+01 -.960E+01 -.593E+01 0.253E+01 0.867E+01 0.558E+01 -.815E-01 -.189E+00 -.204E+00 -.242E-03 -.625E-03 -.575E-03
0.457E+01 0.923E+00 0.530E+00 -.448E+01 -.863E+00 -.483E+00 0.359E-01 0.707E-02 -.134E-01 -.406E-03 0.293E-04 -.110E-03
-.168E+01 -.141E+01 0.530E+01 0.184E+01 0.111E+01 -.500E+01 0.170E-01 -.274E-01 0.263E-01 -.580E-03 0.469E-03 -.206E-03
-.127E+01 -.121E+01 0.441E+01 0.128E+01 0.114E+01 -.433E+01 -.997E-02 0.797E-02 0.291E-01 -.922E-03 -.240E-03 0.631E-03
0.493E+01 -.349E+01 -.300E+01 -.483E+01 0.345E+01 0.282E+01 0.377E-02 -.111E-01 -.361E-01 -.928E-03 0.166E-03 0.379E-03
-.244E+01 -.542E+01 0.570E+01 0.234E+01 0.555E+01 -.577E+01 -.435E-01 0.289E-01 -.776E-01 -.551E-03 0.250E-02 -.164E-02
-.790E+01 -.112E+01 -.614E+01 0.100E+02 -.178E+00 0.765E+01 -.178E+01 0.101E+01 -.165E+01 0.178E-02 -.108E-02 0.264E-03
-.548E+01 -.635E+01 0.102E+02 0.614E+01 0.694E+01 -.113E+02 -.703E+00 -.657E+00 0.119E+01 0.264E-02 -.103E-02 -.298E-03
-.209E+02 0.306E+02 -.114E+02 0.240E+02 -.347E+02 0.130E+02 -.305E+01 0.408E+01 -.158E+01 -.164E-02 0.161E-02 -.249E-03
-----------------------------------------------------------------------------------------------
0.647E+01 0.529E+01 -.383E+02 0.107E-13 -.711E-14 0.551E-13 -.648E+01 -.528E+01 0.383E+02 -.381E-02 -.116E-01 -.535E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030802 0.059040 0.113597
20.99245 3.37251 7.08180 0.589483 0.378446 0.884885
8.30489 2.11559 10.58645 -0.083367 0.452546 0.002267
21.92428 7.86574 1.22051 -0.057398 0.095774 -0.043301
1.57414 14.51651 7.13724 -0.482095 -0.207824 -0.162949
4.06905 12.12224 11.80575 0.018524 -0.620565 0.555226
14.90521 11.92393 9.11908 -0.324372 0.357791 -0.402466
0.94586 11.31669 5.99806 -0.215214 -0.241881 1.252100
11.69022 4.88570 3.08396 0.393706 0.003152 -0.215025
20.97004 1.94756 8.13515 0.432235 -0.000635 -0.186751
15.36791 5.37358 13.16242 -4.110744 1.596588 4.173181
14.83932 3.06189 0.00161 0.059203 0.486280 -0.364094
9.12151 8.23744 12.31449 0.595515 -0.133993 -0.402092
6.77212 11.10546 15.23751 -0.079619 0.001559 -0.082088
10.70867 4.95027 3.63115 -0.380631 -0.008363 0.188111
9.88650 13.80416 1.04133 -0.053698 -0.045511 -0.015118
6.03242 3.78537 2.17793 -0.030960 -0.006690 0.024657
2.38467 3.75135 10.13001 -0.524314 0.314291 -0.297125
7.77243 4.41341 10.78407 0.007243 -0.264755 0.004082
14.55187 5.74718 14.12921 3.534410 -1.683283 -3.856784
16.70042 9.47225 14.67329 -0.007900 -0.022034 -0.009577
0.67407 10.63315 6.95509 0.316256 0.958555 -1.052114
8.43604 4.04872 10.61589 0.053660 -0.263192 -0.018878
5.24728 7.69939 13.56912 0.075771 0.081039 0.011636
15.81134 11.50824 9.66391 0.283041 0.232970 -0.090654
4.32285 11.13392 12.36490 -0.091395 0.552694 -0.282792
11.66104 7.32321 11.81401 -0.541363 0.261499 0.254701
15.15699 14.41611 7.27565 0.064874 -0.608160 0.480154
17.89535 8.95066 6.57343 -0.010924 0.021571 0.017851
0.30657 4.78537 8.99142 -0.088327 -1.120664 -0.553802
0.54297 9.68886 12.03627 0.128433 0.067368 0.033500
7.07101 13.56876 9.03210 0.172330 -0.331232 0.321304
2.29489 2.01239 3.80588 -0.002298 -0.060712 0.111179
2.35066 12.62018 0.40809 0.107352 -0.046712 -0.219979
8.17169 11.06994 10.64569 -0.139787 0.159488 -0.145282
13.15636 6.82856 12.58011 0.350310 -0.289923 -0.134029
12.54057 7.17464 12.01595 -0.044781 -0.060041 0.115126
0.57467 6.99643 1.55840 0.056039 -0.064481 -0.008656
-----------------------------------------------------------------------------------
total drift: -0.015524 -0.001209 0.003005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.0929074221 eV
energy without entropy= -63.0680368690 energy(sigma->0) = -63.75128390
d Force =-0.2048055E+01[-0.120E+01,-0.289E+01] d Energy =-0.1940343E+01-0.108E+00
d Force = 0.4218459E+02[ 0.353E+02, 0.490E+02] d Ewald = 0.4180763E+02 0.377E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.384E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.6876
eigenvalue spectrum of G is 52.7454 2.6282 2.1101 2.1101 0.1358 0.7081 0.3759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3946209E-01 (-0.1767467E+01)
number of electron 88.0000034 magnetization
augmentation part 1.9068750 magnetization
free energy = -0.640534448921E+02 energy without entropy= -0.630565022887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7379279E+01 (-0.1619539E+01)
number of electron 88.0000038 magnetization
augmentation part 1.6442628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0642
0.0642
free energy = -0.714327242802E+02 energy without entropy= -0.707293415892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.3897042E+01 (-0.7018285E+00)
number of electron 88.0000031 magnetization
augmentation part 1.8899720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0529
0.0710 0.0347
free energy = -0.675356820541E+02 energy without entropy= -0.670912396238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1862997E+01 (-0.2886569E+00)
number of electron 88.0000035 magnetization
augmentation part 2.3167812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0511
0.0716 0.0408 0.0408
free energy = -0.656726850610E+02 energy without entropy= -0.650166447791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1391735E+01 (-0.2890812E+00)
number of electron 88.0000036 magnetization
augmentation part 2.0070651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0598
0.0877 0.0877 0.0319 0.0319
free energy = -0.642809498571E+02 energy without entropy= -0.634680479898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.6106711E-01 (-0.1403983E+00)
number of electron 88.0000028 magnetization
augmentation part 1.4114736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0691
0.1269 0.1269 0.0343 0.0286 0.0286
free energy = -0.643420169695E+02 energy without entropy= -0.632107375711E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.2341389E+00 (-0.1278989E+00)
number of electron 88.0000035 magnetization
augmentation part 2.2077046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0788
0.1633 0.1633 0.0600 0.0310 0.0310 0.0240
free energy = -0.641078780297E+02 energy without entropy= -0.631558999850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8324303E-01 (-0.9985184E-01)
number of electron 88.0000033 magnetization
augmentation part 1.6155360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
0.2388 0.2388 0.0527 0.0527 0.0285 0.0285 0.0222
free energy = -0.641911210619E+02 energy without entropy= -0.631685043077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.8711794E-01 (-0.7974360E-01)
number of electron 88.0000030 magnetization
augmentation part 2.0538750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0963
0.2884 0.2306 0.0801 0.0465 0.0465 0.0284 0.0284 0.0218
free energy = -0.641040031266E+02 energy without entropy= -0.632013450723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3158781E-01 (-0.5964200E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8344412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1016
0.3648 0.1887 0.1454 0.0463 0.0463 0.0451 0.0282 0.0282 0.0218
free energy = -0.640724153150E+02 energy without entropy= -0.631298812060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2815492E-01 (-0.5118254E-01)
number of electron 88.0000039 magnetization
augmentation part 2.0370841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1181
0.5039 0.2063 0.2063 0.0560 0.0560 0.0437 0.0283 0.0283 0.0218 0.0300
free energy = -0.641005702370E+02 energy without entropy= -0.631793441725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2518165E-01 (-0.3904576E-01)
number of electron 88.0000035 magnetization
augmentation part 1.9358753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1209
0.5923 0.2119 0.2119 0.0620 0.0620 0.0429 0.0429 0.0284 0.0284 0.0217
0.0253
free energy = -0.640753885900E+02 energy without entropy= -0.630781900751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3035142E-01 (-0.1046252E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8811061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1303
0.5756 0.2370 0.2370 0.1945 0.0728 0.0517 0.0517 0.0384 0.0284 0.0284
0.0217 0.0267
free energy = -0.640450371709E+02 energy without entropy= -0.630424136593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1606262E-01 (-0.5136492E-02)
number of electron 88.0000035 magnetization
augmentation part 1.9206496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1708
0.6951 0.6951 0.2224 0.2224 0.0751 0.0640 0.0514 0.0514 0.0381 0.0284
0.0284 0.0217 0.0265
free energy = -0.640610997924E+02 energy without entropy= -0.630619031915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2086445E-02 (-0.5638733E-02)
number of electron 88.0000035 magnetization
augmentation part 1.9159388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
0.9108 0.9108 0.2224 0.2224 0.0996 0.0739 0.0527 0.0527 0.0520 0.0380
0.0284 0.0284 0.0217 0.0265
free energy = -0.640631862377E+02 energy without entropy= -0.630202674873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1523534E-02 (-0.3907965E-02)
number of electron 88.0000033 magnetization
augmentation part 1.9077094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2143
1.0766 1.0766 0.2310 0.2310 0.1485 0.0860 0.0627 0.0552 0.0517 0.0517
0.0381 0.0284 0.0284 0.0217 0.0265
free energy = -0.640616627041E+02 energy without entropy= -0.630408485538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6993171E-03 (-0.2872200E-02)
number of electron 88.0000033 magnetization
augmentation part 1.8948053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
1.1891 1.1891 0.2596 0.2596 0.1750 0.1112 0.0682 0.0682 0.0518 0.0518
0.0483 0.0381 0.0284 0.0284 0.0217 0.0265
free energy = -0.640609633870E+02 energy without entropy= -0.630143424084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 18) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.7661906E-03 (-0.2519134E-02)
number of electron 88.0000034 magnetization
augmentation part 1.9143789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2387
1.4478 1.1903 0.2952 0.2952 0.2036 0.1362 0.0725 0.0725 0.0217 0.0284
0.0284 0.0265 0.0528 0.0528 0.0380 0.0481 0.0481
free energy = -0.640601971964E+02 energy without entropy= -0.630295909832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 19) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1856183E-02 (-0.1877904E-02)
number of electron 88.0000033 magnetization
augmentation part 1.8861023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2423
1.7953 0.9964 0.2926 0.2926 0.2417 0.1526 0.1017 0.0727 0.0727 0.0528
0.0528 0.0284 0.0284 0.0217 0.0265 0.0380 0.0492 0.0455
free energy = -0.640583410136E+02 energy without entropy= -0.630194562186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9677519E-03 (-0.4502332E-03)
number of electron 88.0000034 magnetization
augmentation part 1.8917310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
1.9575 0.8800 0.3116 0.2949 0.2949 0.1835 0.1345 0.0842 0.0680 0.0680
0.0217 0.0284 0.0284 0.0265 0.0525 0.0525 0.0380 0.0481 0.0453
free energy = -0.640593087654E+02 energy without entropy= -0.630222389454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3127332E-04 (-0.3145346E-03)
number of electron 88.0000034 magnetization
augmentation part 1.8989138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
2.1490 0.5937 0.5937 0.3438 0.3438 0.2161 0.1476 0.1007 0.0716 0.0716
0.0284 0.0284 0.0217 0.0265 0.0591 0.0527 0.0527 0.0380 0.0483 0.0454
free energy = -0.640593400388E+02 energy without entropy= -0.630249287448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1986950E-03 (-0.2068631E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9037695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
2.2025 0.6475 0.6475 0.3791 0.2592 0.2592 0.1505 0.1140 0.0851 0.0726
0.0726 0.0217 0.0284 0.0284 0.0265 0.0526 0.0526 0.0571 0.0380 0.0483
0.0453
free energy = -0.640595387338E+02 energy without entropy= -0.630280294174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8728847E-04 (-0.1346351E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9068736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
2.3137 0.8405 0.8405 0.4903 0.3056 0.3056 0.1952 0.1500 0.1022 0.0217
0.0284 0.0284 0.0265 0.0748 0.0687 0.0687 0.0380 0.0527 0.0527 0.0538
0.0485 0.0453
free energy = -0.640596260223E+02 energy without entropy= -0.630288875411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2472554E-04 (-0.1354760E-03)
number of electron 88.0000034 magnetization
augmentation part 1.8945934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
2.3242 0.9139 0.9139 0.4932 0.3132 0.3132 0.1991 0.1495 0.1032 0.0789
0.0706 0.0706 0.0217 0.0284 0.0284 0.0265 0.0629 0.0380 0.0527 0.0527
0.0530 0.0484 0.0453
free energy = -0.640596012967E+02 energy without entropy= -0.630230695775E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2043998E-04 (-0.7031415E-04)
number of electron 88.0000033 magnetization
augmentation part 1.8909934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
2.3383 1.0049 1.0049 0.3921 0.3921 0.2926 0.2926 0.1822 0.1524 0.1033
0.0217 0.0284 0.0284 0.0265 0.0748 0.0696 0.0696 0.0380 0.0527 0.0527
0.0586 0.0453 0.0485 0.0527
free energy = -0.640596217367E+02 energy without entropy= -0.630264613961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 26) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5293084E-05 (-0.2849833E-04)
number of electron 88.0000033 magnetization
augmentation part 1.8943958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.3478 1.0871 1.0871 0.4686 0.4686 0.2907 0.2907 0.1876 0.1521 0.1034
0.0217 0.0284 0.0284 0.0265 0.0766 0.0694 0.0694 0.0380 0.0622 0.0527
0.0527 0.0580 0.0453 0.0485 0.0517
free energy = -0.640596164436E+02 energy without entropy= -0.630283599527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 27) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2666367E-04 (-0.2091793E-04)
number of electron 88.0000033 magnetization
augmentation part 1.8993551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3033
2.4034 1.1872 1.1872 0.5354 0.5354 0.2981 0.2981 0.2637 0.1983 0.1500
0.1031 0.0217 0.0284 0.0284 0.0265 0.0753 0.0701 0.0701 0.0380 0.0617
0.0527 0.0527 0.0453 0.0485 0.0549 0.0516
free energy = -0.640595897799E+02 energy without entropy= -0.630315833930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 28) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2443853E-04 (-0.2127770E-04)
number of electron 88.0000034 magnetization
augmentation part 1.9046089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3054
2.4556 1.2289 1.2289 0.5886 0.5886 0.3053 0.3053 0.3086 0.1955 0.1503
0.1031 0.0217 0.0284 0.0284 0.0265 0.0728 0.0728 0.0679 0.0679 0.0380
0.0527 0.0527 0.0584 0.0453 0.0547 0.0486 0.0503
free energy = -0.640596142185E+02 energy without entropy= -0.630329616395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 29) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1178525E-04 (-0.1631411E-04)
number of electron 88.0000034 magnetization
augmentation part 1.9071333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3007
2.4571 1.1811 1.1811 0.6174 0.6174 0.3114 0.3114 0.2581 0.2581 0.1880
0.1508 0.1034 0.0217 0.0284 0.0284 0.0265 0.0759 0.0698 0.0698 0.0380
0.0628 0.0527 0.0527 0.0584 0.0453 0.0485 0.0539 0.0513
free energy = -0.640596024332E+02 energy without entropy= -0.630332797310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9546417E-05 (-0.4973328E-05)
number of electron 88.0000034 magnetization
augmentation part 1.9071333 magnetization
free energy = -0.640596119796E+02 energy without entropy= -0.630315768635E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0515 2 -94.5633 3 -62.8649 4 -62.0394 5 -62.9653
6 -62.1739 7 -62.0121 8 -61.9737 9 -62.0229 10 -60.3988
11 -80.1439 12 -80.1110 13 -79.9110 14 -79.9676 15 -43.3555
16 -41.7737 17 -41.4242 18 -41.5105 19 -43.1370 20 -41.8557
21 -41.6211 22 -42.8464 23 -43.0673 24 -41.6749 25 -43.2734
26 -43.0938 27 -43.6884 28 -41.4511 29 -41.3908 30 -41.8211
31 -41.4423 32 -41.5423 33 -41.4640 34 -41.6333 35 -41.9328
36 -43.6857 37 -43.8768 38 -43.3343
E-fermi : -5.7620 XC(G=0): -1.9999 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4611 2.00000
2 -20.7075 2.00000
3 -20.6324 2.00000
4 -20.6123 2.00000
5 -16.3249 2.00000
6 -16.3173 2.00000
7 -16.2232 2.00000
8 -16.1876 2.00000
9 -15.9180 2.00000
10 -15.4693 2.00000
11 -14.7010 2.00000
12 -14.1652 2.00000
13 -13.4791 2.00000
14 -12.6964 2.00000
15 -11.3909 2.00000
16 -9.4303 2.00000
17 -8.8061 2.00000
18 -8.0379 2.00000
19 -8.0367 2.00000
20 -8.0078 2.00000
21 -7.9522 2.00000
22 -7.9516 2.00000
23 -6.9470 2.00000
24 -6.4882 2.00000
25 -6.1903 2.00985
26 -6.1406 2.02222
27 -6.1108 2.03334
28 -5.9554 2.04282
29 -5.8918 1.88170
30 -5.8822 1.84130
31 -5.8690 1.77750
32 -5.8588 1.72269
33 -5.8510 1.67717
34 -5.8459 1.64574
35 -5.8388 1.60024
36 -5.8276 1.52346
37 -5.8258 1.51132
38 -5.8201 1.47002
39 -5.8108 1.39974
40 -5.8043 1.34997
41 -5.7850 1.19364
42 -5.7799 1.15116
43 -5.7770 1.12658
44 -5.7732 1.09488
45 -5.7588 0.97305
46 -5.7524 0.91886
47 -5.7497 0.89651
48 -5.7384 0.80215
49 -5.7223 0.67138
50 -5.7114 0.58670
51 -5.7003 0.50451
52 -5.6991 0.49614
53 -5.6891 0.42674
54 -5.6851 0.39969
55 -5.6841 0.39311
56 -5.6790 0.36027
57 -5.6728 0.32232
58 -5.6716 0.31525
59 -5.6198 0.07300
60 -5.6059 0.03024
61 -5.5847 -0.01792
62 -5.5579 -0.05421
63 -5.5322 -0.06895
64 -5.4795 -0.06261
65 -5.4313 -0.04125
66 -5.1800 -0.00031
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.926 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.518 0.188 -0.019 -0.016 -0.000 0.003 0.005 0.000
0.188 0.024 0.006 -0.002 -0.002 0.001 0.001 0.000
-0.019 0.006 0.494 -0.035 -0.032 0.030 -0.002 -0.001
-0.016 -0.002 -0.035 0.429 -0.029 -0.002 0.027 -0.002
-0.000 -0.002 -0.032 -0.029 0.508 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -144.32198 28.51634 -257.47066 -186.28965 -171.64547 -9.47889
Hartree 828.00392 947.70206 712.56639 -127.02990 -91.70379 -9.44748
E(xc) -296.68806 -296.84157 -297.21854 -0.65208 -0.56652 0.08243
Local -1557.07079 -1852.29162 -1329.42114 305.49733 270.49620 17.41568
n-local -23.21736 -15.28549 -17.22293 1.92746 2.76541 -0.58292
augment 12.09265 11.36571 11.70306 0.43373 0.68191 0.65456
Kinetic 1158.87910 1150.83433 1153.95252 8.92185 -9.85562 3.30254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4162224 -20.0939430 -17.2050027 2.8087422 0.1721186 1.9459238
in kB -5.3134746 -6.5038505 -5.5687809 0.9091117 0.0557100 0.6298414
external PRESSURE = -5.7953687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.247E+01 -.752E+00 0.158E+02 -.254E+01 0.609E+00 -.160E+02 0.100E+00 0.209E+00 0.353E+00 0.194E-02 -.675E-02 -.659E-04
0.110E+02 -.654E+02 0.512E+02 -.120E+02 0.596E+02 -.492E+02 0.159E+01 0.625E+01 -.112E+01 0.283E-02 0.122E-02 -.796E-02
-.239E+01 0.250E+02 0.516E+01 0.266E+01 -.273E+02 -.507E+01 -.356E+00 0.280E+01 -.808E-01 0.243E-02 0.338E-02 -.945E-02
0.205E+02 -.167E+02 0.706E+01 -.306E+02 0.302E+02 -.121E+02 0.101E+02 -.134E+02 0.502E+01 -.409E-02 -.209E-02 0.718E-02
-.937E+01 -.157E+01 0.369E+01 0.108E+02 0.201E+01 -.332E+01 -.194E+01 -.571E+00 -.508E+00 -.856E-02 -.580E-02 -.874E-02
0.192E+02 -.298E+02 0.166E+02 -.229E+02 0.439E+02 -.250E+02 0.360E+01 -.144E+02 0.889E+01 -.333E-01 0.959E-02 -.317E-01
0.163E+02 -.126E+02 0.169E+02 -.322E+02 0.171E+02 -.243E+02 0.155E+02 -.410E+01 0.704E+01 0.120E-01 -.836E-02 -.882E-02
0.220E+01 -.160E+00 0.260E+02 0.148E+01 0.791E+01 -.399E+02 -.381E+01 -.784E+01 0.149E+02 -.150E-01 0.730E-03 0.762E-02
-.184E+02 0.254E+01 -.515E+01 0.339E+02 -.340E+01 -.340E+01 -.155E+02 0.880E+00 0.855E+01 -.134E-01 0.683E-02 0.220E-01
0.173E+02 0.453E+02 -.391E+02 -.184E+02 -.509E+02 0.437E+02 0.146E+01 0.564E+01 -.484E+01 0.234E-02 -.999E-02 -.740E-02
-.546E+02 -.157E+02 0.489E+02 0.680E+02 0.922E+01 -.630E+02 -.176E+02 0.810E+01 0.182E+02 0.214E-01 0.710E-01 -.631E-01
-.988E+01 0.627E+02 -.360E+02 0.102E+02 -.635E+02 0.362E+02 -.267E+00 0.121E+01 -.499E+00 0.131E-02 0.506E-03 0.831E-02
-.160E+01 -.140E+01 0.234E+00 -.255E-01 0.210E+01 0.126E+01 0.206E+01 -.743E+00 -.184E+01 0.452E-01 -.291E-01 -.459E-01
-.313E+01 -.133E+02 -.338E+02 0.351E+01 0.132E+02 0.339E+02 -.444E+00 0.920E-01 -.197E+00 -.826E-02 0.101E-01 0.304E-02
0.333E+02 -.140E+01 -.209E+02 -.378E+02 0.166E+01 0.234E+02 0.453E+01 -.295E+00 -.251E+01 0.117E-01 -.969E-03 -.418E-02
-.356E+01 -.214E+01 -.330E+01 0.349E+01 0.207E+01 0.327E+01 0.123E-01 0.196E-01 0.122E-01 0.626E-02 0.705E-02 0.216E-02
0.131E+01 0.138E+01 -.872E+00 -.135E+01 -.140E+01 0.871E+00 0.889E-02 0.158E-01 0.226E-01 -.252E-02 -.135E-02 0.294E-02
-.267E+01 -.718E+00 -.392E+01 0.227E+01 0.929E+00 0.372E+01 -.298E-01 0.504E-01 -.387E-01 -.226E-02 -.699E-04 -.227E-02
0.199E+02 -.126E+02 -.373E+01 -.232E+02 0.143E+02 0.464E+01 0.375E+01 -.219E+01 -.101E+01 0.287E-02 -.689E-02 -.269E-02
0.276E+02 -.213E+02 -.381E+02 -.257E+02 0.203E+02 0.363E+02 0.161E+01 -.656E+00 -.201E+01 -.362E-02 0.166E-01 -.264E-02
-.230E+01 -.530E+01 -.254E+01 0.230E+01 0.527E+01 0.254E+01 -.117E-01 0.989E-02 -.448E-02 0.312E-02 0.167E-02 -.588E-03
0.102E+02 0.234E+02 -.282E+02 -.110E+02 -.253E+02 0.310E+02 0.104E+01 0.260E+01 -.367E+01 -.222E-02 0.413E-02 -.522E-02
-.162E+02 -.504E+00 0.547E+01 0.197E+02 -.125E+01 -.630E+01 -.385E+01 0.171E+01 0.922E+00 0.683E-03 -.886E-02 -.230E-02
0.583E+01 0.599E+01 -.169E+01 -.570E+01 -.589E+01 0.172E+01 -.422E-01 -.157E-01 -.220E-01 -.599E-02 -.978E-02 -.380E-02
-.313E+02 0.134E+02 -.180E+02 0.358E+02 -.152E+02 0.205E+02 -.421E+01 0.201E+01 -.259E+01 -.254E-01 0.116E-01 -.210E-01
-.336E+01 0.305E+02 -.158E+02 0.453E+01 -.346E+02 0.183E+02 -.118E+01 0.441E+01 -.261E+01 -.123E-01 0.128E-02 -.109E-01
0.985E+01 -.285E+01 0.973E+01 -.131E+02 0.352E+01 -.101E+02 0.266E+01 -.427E+00 0.619E+00 -.143E-02 0.215E-02 -.450E-02
0.317E+00 -.416E+01 0.493E+01 -.273E+00 0.364E+01 -.452E+01 0.174E-01 -.707E-01 0.573E-01 0.126E-02 -.994E-02 0.650E-02
0.969E+00 0.457E+00 0.160E+01 -.984E+00 -.446E+00 -.159E+01 0.410E-02 0.779E-02 0.122E-01 0.141E-04 0.337E-02 0.212E-02
-.276E+01 -.978E+01 -.618E+01 0.265E+01 0.884E+01 0.574E+01 -.106E+00 -.199E+00 -.229E+00 -.205E-02 0.255E-02 -.209E-02
0.459E+01 0.926E+00 0.520E+00 -.449E+01 -.864E+00 -.472E+00 0.362E-01 0.711E-02 -.135E-01 -.416E-02 -.415E-03 -.160E-02
-.169E+01 -.137E+01 0.528E+01 0.184E+01 0.108E+01 -.499E+01 0.166E-01 -.254E-01 0.255E-01 0.887E-03 0.244E-02 -.184E-02
-.127E+01 -.120E+01 0.444E+01 0.128E+01 0.112E+01 -.436E+01 -.100E-01 0.778E-02 0.296E-01 -.347E-03 0.965E-03 0.131E-02
0.490E+01 -.349E+01 -.299E+01 -.479E+01 0.345E+01 0.280E+01 0.380E-02 -.112E-01 -.359E-01 -.100E-01 0.224E-02 0.155E-02
-.244E+01 -.556E+01 0.580E+01 0.234E+01 0.567E+01 -.584E+01 -.419E-01 0.258E-01 -.759E-01 0.439E-02 0.548E-03 -.886E-02
-.725E+01 -.144E+01 -.587E+01 0.933E+01 0.149E+00 0.730E+01 -.166E+01 0.948E+00 -.154E+01 -.312E-02 0.503E-02 -.562E-02
-.607E+01 -.627E+01 0.973E+01 0.717E+01 0.678E+01 -.106E+02 -.102E+01 -.587E+00 0.101E+01 -.167E-02 0.347E-02 -.536E-02
-.208E+02 0.304E+02 -.114E+02 0.238E+02 -.345E+02 0.129E+02 -.301E+01 0.403E+01 -.156E+01 -.116E-01 0.122E-01 -.287E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.445E+01 -.384E+02 -.107E-13 -.426E-13 0.888E-14 -.686E+01 -.452E+01 0.386E+02 -.506E-01 0.803E-01 -.207E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030622 0.058284 0.114650
20.99444 3.37578 7.08655 0.626608 0.475277 0.919486
8.30529 2.10916 10.58589 -0.083445 0.457666 -0.000840
21.92314 7.86722 1.22003 -0.000872 0.019719 -0.014647
1.57824 14.54447 7.14396 -0.484522 -0.133921 -0.146650
4.06143 12.11559 11.79519 -0.055260 -0.339415 0.389928
14.90525 11.92110 9.12023 -0.285543 0.334913 -0.375006
0.94032 11.29431 5.99909 -0.147096 -0.092634 0.976014
11.69784 4.88516 3.07965 -0.011347 0.028970 0.010112
20.97065 1.94896 8.13672 0.451334 -0.035264 -0.159617
15.36240 5.38569 13.15537 -4.154737 1.661213 4.151268
14.83652 3.04871 0.01188 0.048263 0.447255 -0.329503
9.08806 8.25096 12.31990 0.475986 -0.077946 -0.388696
6.78586 11.10036 15.25474 -0.073024 0.003848 -0.076553
10.70083 4.95086 3.63561 0.025786 -0.035198 -0.037167
9.88640 13.80403 1.04135 -0.054495 -0.047332 -0.014900
6.03259 3.78541 2.17778 -0.030757 -0.007345 0.024440
2.41359 3.73746 10.14619 -0.429993 0.261128 -0.247676
7.76474 4.42038 10.78601 0.409729 -0.480992 -0.098164
14.55564 5.75163 14.12523 3.518181 -1.662031 -3.872720
16.70037 9.47222 14.67325 -0.007987 -0.022871 -0.009767
0.67409 10.62793 6.94676 0.237229 0.751030 -0.793323
8.44288 4.04755 10.61401 -0.350996 -0.058896 0.082977
5.24767 7.69889 13.56871 0.083326 0.078958 0.007406
15.81251 11.50407 9.66725 0.241863 0.243968 -0.109547
4.31867 11.14591 12.35659 -0.019719 0.272219 -0.126548
11.68593 7.31391 11.80697 -0.563158 0.246480 0.204320
15.15650 14.42389 7.26956 0.063887 -0.595599 0.469974
17.89539 8.95064 6.57338 -0.010337 0.021265 0.017915
0.27492 4.79394 8.97080 -0.223207 -1.138295 -0.669668
0.54286 9.68895 12.03586 0.131574 0.068665 0.033061
7.06854 13.57522 9.02872 0.167071 -0.312234 0.314315
2.29479 2.01193 3.80625 -0.002058 -0.064240 0.115574
2.34955 12.62066 0.41003 0.104961 -0.046727 -0.216518
8.17449 11.06266 10.65041 -0.129840 0.126305 -0.123774
13.16782 6.82220 12.58543 0.420873 -0.335584 -0.121005
12.54251 7.17507 12.01274 0.082412 -0.082974 0.139036
0.57589 6.99471 1.55921 -0.001312 0.012333 -0.038186
-----------------------------------------------------------------------------------
total drift: -0.028999 0.015181 -0.003584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.0596119796 eV
energy without entropy= -63.0315768635 energy(sigma->0) = -63.71693361
d Force =-0.3325718E-01[-0.351E-01,-0.314E-01] d Energy =-0.3329544E-01 0.383E-04
d Force = 0.2639422E+01[ 0.251E+01, 0.277E+01] d Ewald = 0.2638803E+01 0.619E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.375E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 32.9830
eigenvalue spectrum of G is255.0079 2.9797 2.9797 1.6442 0.6963 0.2116 0.2818 0.0629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.4306833E-01 (-0.8748241E-01)
number of electron 88.0000025 magnetization
augmentation part 1.8937999 magnetization
free energy = -0.640165340999E+02 energy without entropy= -0.629961129676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4239389E+00 (-0.1731513E+00)
number of electron 88.0000026 magnetization
augmentation part 1.7706679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0228
0.0228
free energy = -0.644404730179E+02 energy without entropy= -0.634040003220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4589821E+00 (-0.1664913E+00)
number of electron 88.0000035 magnetization
augmentation part 2.0455392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0394
0.0631 0.0157
free energy = -0.639814909024E+02 energy without entropy= -0.629947542322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6343105E-01 (-0.9253146E-01)
number of electron 88.0000029 magnetization
augmentation part 1.9957056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0412
0.0884 0.0217 0.0135
free energy = -0.640449219535E+02 energy without entropy= -0.631243564253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5439025E-01 (-0.3874526E-01)
number of electron 88.0000027 magnetization
augmentation part 1.9110878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0397
0.0945 0.0313 0.0197 0.0132
free energy = -0.639905317016E+02 energy without entropy= -0.630086801395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2943588E-01 (-0.7306778E-02)
number of electron 88.0000025 magnetization
augmentation part 1.7794237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0427
0.1050 0.0546 0.0242 0.0131 0.0165
free energy = -0.640199675862E+02 energy without entropy= -0.629609531875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.2038175E-01 (-0.1460673E-01)
number of electron 88.0000025 magnetization
augmentation part 2.0930246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0647
0.2224 0.0829 0.0331 0.0206 0.0131 0.0160
free energy = -0.640403493331E+02 energy without entropy= -0.630594992306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1062520E-01 (-0.1651844E-01)
number of electron 88.0000025 magnetization
augmentation part 1.8742141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1013
0.4977 0.0855 0.0477 0.0285 0.0209 0.0131 0.0156
free energy = -0.640297241357E+02 energy without entropy= -0.629790651065E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1822952E-01 (-0.1346746E-01)
number of electron 88.0000024 magnetization
augmentation part 1.9099164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1107
0.6145 0.0817 0.0733 0.0392 0.0275 0.0203 0.0131 0.0156
free energy = -0.640114946125E+02 energy without entropy= -0.630009984475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2848716E-02 (-0.3508770E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9165619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1205
0.6368 0.1928 0.0886 0.0553 0.0347 0.0268 0.0205 0.0131 0.0156
free energy = -0.640143433281E+02 energy without entropy= -0.629873311776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4677431E-02 (-0.1096068E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9236967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.5740 0.4657 0.0882 0.0620 0.0420 0.0332 0.0268 0.0205 0.0131 0.0156
free energy = -0.640190207587E+02 energy without entropy= -0.629992768088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1573014E-02 (-0.7166583E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8997864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.6274 0.6274 0.0992 0.0810 0.0585 0.0380 0.0131 0.0156 0.0205 0.0266
0.0321
free energy = -0.640174477449E+02 energy without entropy= -0.630002856289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2241882E-03 (-0.1014332E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9014486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
0.6974 0.6974 0.1470 0.0844 0.0638 0.0478 0.0131 0.0156 0.0205 0.0267
0.0368 0.0319
free energy = -0.640176719331E+02 energy without entropy= -0.629912944891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2454018E-03 (-0.3838543E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9018127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
0.7681 0.7681 0.2145 0.0833 0.0833 0.0595 0.0467 0.0131 0.0156 0.0205
0.0267 0.0366 0.0318
free energy = -0.640174265313E+02 energy without entropy= -0.629884443705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5854135E-04 (-0.1325941E-03)
number of electron 88.0000026 magnetization
augmentation part 1.8992579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2221
1.0936 1.0936 0.3990 0.1251 0.0863 0.0682 0.0563 0.0131 0.0156 0.0431
0.0205 0.0363 0.0267 0.0318
free energy = -0.640174850727E+02 energy without entropy= -0.629874564312E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8850639E-04 (-0.1277778E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9019237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2364
1.2435 1.2435 0.4457 0.1366 0.0878 0.0796 0.0667 0.0552 0.0131 0.0156
0.0205 0.0433 0.0267 0.0364 0.0318
free energy = -0.640175735791E+02 energy without entropy= -0.629894223105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5627663E-04 (-0.1185630E-03)
number of electron 88.0000026 magnetization
augmentation part 1.8976078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
1.2900 1.2900 0.4626 0.1564 0.1023 0.0849 0.0701 0.0571 0.0131 0.0156
0.0205 0.0267 0.0318 0.0363 0.0493 0.0427
free energy = -0.640175173024E+02 energy without entropy= -0.629855040162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7513965E-04 (-0.4927207E-04)
number of electron 88.0000026 magnetization
augmentation part 1.9016724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2398
1.5286 1.1399 0.4637 0.2655 0.1323 0.1020 0.0852 0.0688 0.0562 0.0131
0.0156 0.0205 0.0267 0.0318 0.0364 0.0431 0.0474
free energy = -0.640174421628E+02 energy without entropy= -0.629894589224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 19) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6059897E-04 (-0.2460154E-04)
number of electron 88.0000026 magnetization
augmentation part 1.8992096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2559
1.9550 0.9341 0.4800 0.4800 0.1431 0.1083 0.0853 0.0711 0.0605 0.0565
0.0131 0.0156 0.0205 0.0267 0.0318 0.0363 0.0428 0.0455
free energy = -0.640175027618E+02 energy without entropy= -0.629868229987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 20) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.3978846E-04 (-0.1749544E-04)
number of electron 88.0000026 magnetization
augmentation part 1.8999864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2491
1.9801 0.9121 0.4950 0.4950 0.1449 0.1230 0.0892 0.0829 0.0685 0.0131
0.0156 0.0205 0.0578 0.0267 0.0529 0.0318 0.0364 0.0429 0.0450
free energy = -0.640174629733E+02 energy without entropy= -0.629888054665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 21) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7063935E-05 (-0.5751891E-05)
number of electron 88.0000026 magnetization
augmentation part 1.8999864 magnetization
free energy = -0.640174700372E+02 energy without entropy= -0.629873674444E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0519 2 -94.5621 3 -62.8649 4 -62.0414 5 -62.9642
6 -62.1755 7 -62.0120 8 -61.9793 9 -62.0253 10 -60.3913
11 -80.1447 12 -80.1123 13 -79.9118 14 -79.9667 15 -43.3463
16 -41.7735 17 -41.4249 18 -41.5122 19 -43.1405 20 -41.8523
21 -41.6207 22 -42.8246 23 -43.0701 24 -41.6740 25 -43.2926
26 -43.0852 27 -43.6903 28 -41.4519 29 -41.3913 30 -41.8196
31 -41.4429 32 -41.5466 33 -41.4644 34 -41.6332 35 -41.9339
36 -43.6984 37 -43.8915 38 -43.3288
E-fermi : -5.7621 XC(G=0): -2.0031 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4469 2.00000
2 -20.7082 2.00000
3 -20.6319 2.00000
4 -20.6131 2.00000
5 -16.3189 2.00000
6 -16.3140 2.00000
7 -16.2367 2.00000
8 -16.1822 2.00000
9 -15.9025 2.00000
10 -15.4654 2.00000
11 -14.7037 2.00000
12 -14.1642 2.00000
13 -13.4942 2.00000
14 -12.6968 2.00000
15 -11.3918 2.00000
16 -9.4249 2.00000
17 -8.7910 2.00000
18 -8.0383 2.00000
19 -8.0373 2.00000
20 -8.0078 2.00000
21 -7.9539 2.00000
22 -7.9514 2.00000
23 -6.9381 2.00000
24 -6.4856 2.00000
25 -6.1920 2.00958
26 -6.1400 2.02244
27 -6.1080 2.03455
28 -5.9569 2.04447
29 -5.8920 1.88203
30 -5.8820 1.83956
31 -5.8698 1.78144
32 -5.8583 1.71927
33 -5.8510 1.67664
34 -5.8456 1.64349
35 -5.8391 1.60152
36 -5.8276 1.52321
37 -5.8254 1.50718
38 -5.8197 1.46639
39 -5.8106 1.39733
40 -5.8035 1.34239
41 -5.7854 1.19591
42 -5.7797 1.14850
43 -5.7771 1.12671
44 -5.7731 1.09344
45 -5.7589 0.97290
46 -5.7529 0.92294
47 -5.7501 0.89934
48 -5.7386 0.80270
49 -5.7214 0.66393
50 -5.7117 0.58806
51 -5.7005 0.50567
52 -5.6993 0.49678
53 -5.6896 0.42878
54 -5.6855 0.40157
55 -5.6844 0.39478
56 -5.6794 0.36203
57 -5.6732 0.32411
58 -5.6720 0.31678
59 -5.6216 0.07854
60 -5.6058 0.02988
61 -5.5849 -0.01773
62 -5.5581 -0.05415
63 -5.5329 -0.06879
64 -5.4791 -0.06244
65 -5.4318 -0.04141
66 -5.1813 -0.00032
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.926 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.206
0.001 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.206 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.518 0.189 -0.019 -0.016 -0.000 0.003 0.005 0.000
0.189 0.024 0.006 -0.002 -0.002 0.001 0.001 0.000
-0.019 0.006 0.492 -0.035 -0.032 0.030 -0.002 -0.001
-0.016 -0.002 -0.035 0.427 -0.029 -0.002 0.026 -0.002
-0.000 -0.002 -0.032 -0.029 0.506 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.026 -0.002 -0.000 0.002 -0.000
0.000 0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -143.85570 27.74493 -257.55061 -186.16467 -171.93764 -9.38778
Hartree 827.80028 946.53241 712.01064 -126.71159 -91.67301 -9.48456
E(xc) -296.66371 -296.82085 -297.19907 -0.65433 -0.56765 0.08394
Local -1557.51003 -1850.43857 -1329.16244 305.04683 270.56882 17.28784
n-local -23.10870 -15.16427 -17.14239 1.93441 2.71213 -0.66181
augment 12.02275 11.28853 11.64316 0.42661 0.68482 0.67313
Kinetic 1158.61825 1150.48111 1153.94343 8.96341 -9.55751 3.51657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7905567 -20.4704111 -17.5509950 2.8406670 0.2299585 2.0273276
in kB -5.4346362 -6.6257027 -5.6807689 0.9194449 0.0744312 0.6561896
external PRESSURE = -5.9137026 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.249E+01 -.761E+00 0.158E+02 -.255E+01 0.615E+00 -.160E+02 0.100E+00 0.208E+00 0.352E+00 -.812E-02 -.382E-02 -.639E-02
0.110E+02 -.653E+02 0.514E+02 -.120E+02 0.596E+02 -.493E+02 0.155E+01 0.617E+01 -.118E+01 0.427E-02 -.137E-01 0.641E-02
-.237E+01 0.251E+02 0.515E+01 0.264E+01 -.274E+02 -.507E+01 -.355E+00 0.282E+01 -.803E-01 -.267E-02 -.233E-02 0.324E-02
0.205E+02 -.167E+02 0.706E+01 -.306E+02 0.301E+02 -.121E+02 0.101E+02 -.134E+02 0.502E+01 -.601E-02 -.233E-02 0.201E-03
-.936E+01 -.166E+01 0.365E+01 0.108E+02 0.210E+01 -.328E+01 -.194E+01 -.593E+00 -.515E+00 -.115E-01 0.156E-01 -.375E-02
0.192E+02 -.298E+02 0.165E+02 -.228E+02 0.438E+02 -.250E+02 0.361E+01 -.144E+02 0.890E+01 -.292E-01 0.928E-02 -.308E-02
0.164E+02 -.127E+02 0.170E+02 -.323E+02 0.171E+02 -.244E+02 0.156E+02 -.410E+01 0.704E+01 0.142E-01 0.208E-02 -.665E-02
0.223E+01 -.391E-01 0.259E+02 0.143E+01 0.772E+01 -.398E+02 -.380E+01 -.781E+01 0.149E+02 -.104E-01 0.107E-01 0.135E-02
-.184E+02 0.256E+01 -.515E+01 0.338E+02 -.340E+01 -.336E+01 -.155E+02 0.883E+00 0.855E+01 0.141E-01 -.819E-02 -.856E-02
0.173E+02 0.452E+02 -.392E+02 -.183E+02 -.508E+02 0.439E+02 0.144E+01 0.559E+01 -.481E+01 0.713E-02 0.475E-02 -.621E-02
-.545E+02 -.159E+02 0.488E+02 0.678E+02 0.950E+01 -.627E+02 -.175E+02 0.803E+01 0.181E+02 0.164E-02 -.278E-01 0.149E-01
-.979E+01 0.629E+02 -.362E+02 0.101E+02 -.637E+02 0.363E+02 -.259E+00 0.123E+01 -.519E+00 0.152E-01 0.510E-02 -.355E-02
-.139E+01 -.157E+01 0.162E+00 -.265E+00 0.226E+01 0.129E+01 0.214E+01 -.781E+00 -.185E+01 0.116E-01 -.546E-02 0.249E-02
-.312E+01 -.133E+02 -.337E+02 0.350E+01 0.132E+02 0.338E+02 -.441E+00 0.906E-01 -.195E+00 -.121E-01 0.204E-01 0.864E-02
0.333E+02 -.140E+01 -.209E+02 -.377E+02 0.166E+01 0.233E+02 0.452E+01 -.295E+00 -.251E+01 -.179E-02 -.198E-02 -.144E-03
-.355E+01 -.214E+01 -.330E+01 0.348E+01 0.207E+01 0.327E+01 0.122E-01 0.196E-01 0.121E-01 0.283E-02 0.380E-02 0.141E-02
0.131E+01 0.138E+01 -.870E+00 -.135E+01 -.140E+01 0.870E+00 0.888E-02 0.158E-01 0.226E-01 -.382E-02 -.267E-02 0.128E-02
-.272E+01 -.695E+00 -.395E+01 0.230E+01 0.921E+00 0.373E+01 -.336E-01 0.526E-01 -.405E-01 -.440E-02 -.196E-02 -.123E-02
0.199E+02 -.126E+02 -.373E+01 -.232E+02 0.143E+02 0.464E+01 0.375E+01 -.219E+01 -.101E+01 -.297E-02 0.430E-02 0.197E-02
0.275E+02 -.212E+02 -.377E+02 -.255E+02 0.202E+02 0.358E+02 0.158E+01 -.646E+00 -.197E+01 0.732E-02 -.898E-02 -.426E-02
-.230E+01 -.530E+01 -.254E+01 0.230E+01 0.527E+01 0.254E+01 -.117E-01 0.985E-02 -.447E-02 0.209E-02 -.149E-02 0.437E-03
0.102E+02 0.234E+02 -.281E+02 -.110E+02 -.252E+02 0.309E+02 0.104E+01 0.258E+01 -.365E+01 -.398E-02 -.127E-02 0.372E-02
-.162E+02 -.548E+00 0.546E+01 0.197E+02 -.122E+01 -.630E+01 -.385E+01 0.170E+01 0.921E+00 0.495E-03 0.823E-02 0.156E-02
0.581E+01 0.598E+01 -.168E+01 -.568E+01 -.588E+01 0.171E+01 -.423E-01 -.156E-01 -.219E-01 -.505E-02 -.363E-02 0.314E-03
-.314E+02 0.135E+02 -.181E+02 0.359E+02 -.153E+02 0.206E+02 -.423E+01 0.202E+01 -.260E+01 0.153E-01 -.570E-02 0.529E-02
-.338E+01 0.304E+02 -.158E+02 0.455E+01 -.345E+02 0.183E+02 -.118E+01 0.440E+01 -.260E+01 -.844E-02 0.251E-02 -.174E-02
0.966E+01 -.281E+01 0.970E+01 -.129E+02 0.349E+01 -.101E+02 0.264E+01 -.426E+00 0.608E+00 0.667E-02 -.263E-02 0.768E-03
0.319E+00 -.417E+01 0.494E+01 -.276E+00 0.364E+01 -.452E+01 0.175E-01 -.710E-01 0.575E-01 0.363E-02 0.347E-02 -.282E-02
0.964E+00 0.462E+00 0.160E+01 -.982E+00 -.447E+00 -.159E+01 0.409E-02 0.782E-02 0.122E-01 0.255E-02 -.127E-02 -.338E-03
-.267E+01 -.969E+01 -.607E+01 0.259E+01 0.876E+01 0.566E+01 -.968E-01 -.194E+00 -.219E+00 -.860E-03 -.415E-02 -.110E-02
0.458E+01 0.926E+00 0.519E+00 -.448E+01 -.864E+00 -.472E+00 0.362E-01 0.710E-02 -.135E-01 -.249E-02 0.503E-03 -.624E-03
-.169E+01 -.137E+01 0.528E+01 0.184E+01 0.108E+01 -.499E+01 0.168E-01 -.259E-01 0.257E-01 -.350E-02 0.441E-03 -.212E-02
-.127E+01 -.119E+01 0.444E+01 0.128E+01 0.112E+01 -.435E+01 -.101E-01 0.785E-02 0.295E-01 -.158E-02 -.133E-03 0.862E-03
0.489E+01 -.349E+01 -.298E+01 -.479E+01 0.345E+01 0.280E+01 0.385E-02 -.112E-01 -.359E-01 -.480E-02 0.268E-02 0.488E-03
-.243E+01 -.553E+01 0.576E+01 0.234E+01 0.564E+01 -.581E+01 -.422E-01 0.266E-01 -.764E-01 0.860E-04 0.172E-02 -.857E-03
-.748E+01 -.133E+01 -.599E+01 0.958E+01 0.401E-01 0.745E+01 -.169E+01 0.962E+00 -.157E+01 0.667E-02 -.458E-02 0.174E-02
-.602E+01 -.625E+01 0.983E+01 0.706E+01 0.677E+01 -.108E+02 -.968E+00 -.598E+00 0.105E+01 0.583E-02 -.310E-02 0.963E-03
-.208E+02 0.304E+02 -.114E+02 0.238E+02 -.344E+02 0.129E+02 -.301E+01 0.402E+01 -.156E+01 -.123E-02 -.269E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.674E+01 0.473E+01 -.385E+02 -.391E-13 -.355E-13 0.195E-13 -.675E+01 -.472E+01 0.385E+02 -.342E-02 -.142E-01 0.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.030219 0.058309 0.114035
20.99200 3.37271 7.08274 0.612086 0.453878 0.895069
8.30545 2.11027 10.58611 -0.084205 0.465375 -0.000823
21.92294 7.86744 1.21995 0.014916 -0.001476 -0.006410
1.57914 14.54075 7.14370 -0.483578 -0.140773 -0.149090
4.06041 12.11610 11.79386 -0.050657 -0.359748 0.401756
14.90600 11.92105 9.12077 -0.303864 0.342426 -0.386143
0.94086 11.29584 5.99776 -0.160216 -0.121601 1.030194
11.69829 4.88507 3.07940 -0.046514 0.031604 0.029449
20.96918 1.94894 8.13648 0.446634 -0.037714 -0.158960
15.36707 5.38172 13.15583 -4.143895 1.640447 4.154962
14.83721 3.05098 0.00994 0.052405 0.456996 -0.339325
9.09629 8.24724 12.31950 0.505174 -0.091527 -0.392233
6.78699 11.09961 15.25623 -0.072249 0.003614 -0.075909
10.70036 4.95097 3.63591 0.057843 -0.036952 -0.055332
9.88656 13.80420 1.04138 -0.055126 -0.047340 -0.015132
6.03263 3.78542 2.17775 -0.031185 -0.007006 0.024318
2.40726 3.74032 10.14265 -0.456389 0.276299 -0.260760
7.76461 4.42013 10.78602 0.413268 -0.485489 -0.099215
14.55393 5.75072 14.12707 3.528015 -1.666089 -3.867611
16.70040 9.47230 14.67329 -0.008287 -0.022479 -0.009838
0.67405 10.62876 6.94844 0.250824 0.785191 -0.842778
8.44307 4.04721 10.61402 -0.354603 -0.060383 0.083570
5.24729 7.69896 13.56886 0.080835 0.079049 0.008227
15.81164 11.50449 9.66670 0.264734 0.236021 -0.097490
4.31840 11.14613 12.35646 -0.025842 0.292718 -0.138686
11.68183 7.31562 11.80870 -0.598892 0.256469 0.206108
15.15645 14.42340 7.26993 0.064052 -0.596946 0.471287
17.89539 8.95059 6.57334 -0.010868 0.021627 0.017897
0.28394 4.79537 8.97840 -0.181409 -1.128125 -0.631119
0.54252 9.68875 12.03587 0.131289 0.069076 0.032884
7.06872 13.57420 9.02878 0.167766 -0.315629 0.315504
2.29481 2.01220 3.80584 -0.002472 -0.063388 0.114780
2.34971 12.62062 0.40993 0.104441 -0.046339 -0.216594
8.17400 11.06450 10.64935 -0.132396 0.133940 -0.129125
13.16280 6.82535 12.58411 0.412920 -0.329128 -0.113461
12.54040 7.17535 12.01306 0.081589 -0.077113 0.131912
0.57607 6.99445 1.55937 -0.016363 0.032208 -0.045917
-----------------------------------------------------------------------------------
total drift: -0.013024 0.003268 0.002016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.0174700372 eV
energy without entropy= -62.9873674444 energy(sigma->0) = -63.67410251
d Force =-0.4224883E-01[-0.415E-01,-0.430E-01] d Energy =-0.4214194E-01-0.107E-03
d Force = 0.3850929E+00[ 0.379E+00, 0.391E+00] d Ewald = 0.3850922E+00 0.732E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.376E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 31.7825
eigenvalue spectrum of G is259.1311 16.6049 6.1457 1.3701 1.3701 0.7093 0.1303 0.2489 0.3319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1542510E+01 (-0.2318019E+02)
number of electron 87.9999958 magnetization
augmentation part 1.6530820 magnetization
free energy = -0.624749531043E+02 energy without entropy= -0.613379952299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1863595E+02 (-0.8304417E+01)
number of electron 87.9999864 magnetization
augmentation part 3.3245465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
0.2116
free energy = -0.811108987623E+02 energy without entropy= -0.809364632193E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7387418E+00 (-0.4896732E+01)
number of electron 87.9999887 magnetization
augmentation part 0.8506469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
0.2436 0.0760
free energy = -0.803721570056E+02 energy without entropy= -0.802142872547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1091078E+02 (-0.8840327E+00)
number of electron 87.9999920 magnetization
augmentation part 2.5693306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.1877 0.1877 0.0603
free energy = -0.694613761596E+02 energy without entropy= -0.693646236135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3540096E+01 (-0.4928855E+00)
number of electron 87.9999915 magnetization
augmentation part 1.6676219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1190
0.1788 0.1788 0.0801 0.0384
free energy = -0.659212803903E+02 energy without entropy= -0.654910473386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1065087E+01 (-0.6786601E+00)
number of electron 87.9999908 magnetization
augmentation part 2.0267069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1193
0.1869 0.1869 0.1431 0.0553 0.0245
free energy = -0.648561930467E+02 energy without entropy= -0.642514832061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4593903E+00 (-0.4893113E+00)
number of electron 87.9999913 magnetization
augmentation part 2.0588661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1415
0.2826 0.2826 0.1406 0.0736 0.0479 0.0219
free energy = -0.643968027439E+02 energy without entropy= -0.638991608047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1566186E+00 (-0.2956419E+00)
number of electron 87.9999984 magnetization
augmentation part 1.7513962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1301
0.2885 0.2885 0.1501 0.0836 0.0492 0.0293 0.0215
free energy = -0.642401841761E+02 energy without entropy= -0.634519122904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5173912E+00 (-0.2944569E+00)
number of electron 87.9999901 magnetization
augmentation part 2.4290041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1435
0.3577 0.3577 0.1345 0.1345 0.0614 0.0545 0.0266 0.0214
free energy = -0.637227929592E+02 energy without entropy= -0.630320786523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6143758E-01 (-0.3837326E+00)
number of electron 87.9999942 magnetization
augmentation part 1.5354140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.3959 0.3959 0.1612 0.1612 0.0775 0.0504 0.0380 0.0213 0.0242
free energy = -0.636613553787E+02 energy without entropy= -0.628667173794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3265341E+00 (-0.3094219E+00)
number of electron 87.9999935 magnetization
augmentation part 2.3065135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
0.4376 0.4376 0.1796 0.1796 0.0786 0.0653 0.0523 0.0319 0.0213 0.0247
free energy = -0.633348212545E+02 energy without entropy= -0.626234654915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4762434E-01 (-0.1949057E+00)
number of electron 87.9999949 magnetization
augmentation part 1.3186979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1499
0.4297 0.4297 0.2088 0.2088 0.1274 0.0736 0.0505 0.0464 0.0290 0.0212
0.0234
free energy = -0.633824455944E+02 energy without entropy= -0.623092190699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1440654E+00 (-0.1593902E+00)
number of electron 87.9999957 magnetization
augmentation part 1.5767245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1499
0.4203 0.4203 0.2219 0.2219 0.2082 0.0834 0.0592 0.0518 0.0382 0.0286
0.0213 0.0238
free energy = -0.632383802137E+02 energy without entropy= -0.623325991598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1095098E+00 (-0.1304321E+00)
number of electron 87.9999931 magnetization
augmentation part 1.9389582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.4388 0.4388 0.2449 0.2449 0.2010 0.1118 0.0737 0.0533 0.0533 0.0384
0.0285 0.0213 0.0238
free energy = -0.631288704432E+02 energy without entropy= -0.621757765780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2016537E-01 (-0.4921264E-01)
number of electron 87.9999934 magnetization
augmentation part 1.9978906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1628
0.4811 0.4811 0.3123 0.3123 0.1687 0.1687 0.0743 0.0694 0.0502 0.0502
0.0378 0.0285 0.0213 0.0238
free energy = -0.631490358129E+02 energy without entropy= -0.621240416780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2273164E-01 (-0.5456605E-01)
number of electron 87.9999925 magnetization
augmentation part 2.0218834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1882
0.6297 0.6297 0.3737 0.3737 0.1881 0.1881 0.1010 0.0701 0.0643 0.0467
0.0467 0.0373 0.0285 0.0213 0.0238
free energy = -0.631717674492E+02 energy without entropy= -0.622751290094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1186779E-01 (-0.5460074E-01)
number of electron 87.9999934 magnetization
augmentation part 1.8143890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2033
0.7723 0.7723 0.3921 0.3921 0.2008 0.2008 0.1148 0.0725 0.0725 0.0579
0.0468 0.0468 0.0374 0.0285 0.0213 0.0238
free energy = -0.631836352379E+02 energy without entropy= -0.621953375172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1105584E-01 (-0.6480075E-01)
number of electron 87.9999930 magnetization
augmentation part 1.8543286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
0.8323 0.8323 0.4030 0.4030 0.2090 0.2090 0.1440 0.0810 0.0810 0.0597
0.0213 0.0238 0.0285 0.0504 0.0472 0.0374 0.0432
free energy = -0.631946910787E+02 energy without entropy= -0.621112027139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4992473E-01 (-0.4366891E-01)
number of electron 87.9999932 magnetization
augmentation part 1.9079842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
0.8598 0.8598 0.4040 0.4040 0.2887 0.1688 0.1688 0.1173 0.0768 0.0706
0.0601 0.0213 0.0238 0.0285 0.0501 0.0374 0.0443 0.0443
free energy = -0.631447663487E+02 energy without entropy= -0.621544560384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5711072E-02 (-0.3711911E-01)
number of electron 87.9999929 magnetization
augmentation part 1.9634062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2081
0.8703 0.8703 0.4033 0.4033 0.3218 0.1945 0.1945 0.1600 0.0931 0.0741
0.0648 0.0562 0.0213 0.0238 0.0285 0.0483 0.0468 0.0374 0.0416
free energy = -0.631504774204E+02 energy without entropy= -0.621551120901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1202096E-01 (-0.2015419E-01)
number of electron 87.9999926 magnetization
augmentation part 1.9726597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2348
1.0670 0.7643 0.7643 0.4074 0.4074 0.3171 0.1744 0.1744 0.1083 0.0753
0.0753 0.0620 0.0213 0.0238 0.0285 0.0530 0.0486 0.0374 0.0453 0.0417
free energy = -0.631624983776E+02 energy without entropy= -0.621908154701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7482964E-02 (-0.1612717E-01)
number of electron 87.9999925 magnetization
augmentation part 2.0519527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
1.0450 0.8949 0.7246 0.4110 0.4110 0.3591 0.1736 0.1736 0.1146 0.0836
0.0746 0.0746 0.0613 0.0213 0.0238 0.0285 0.0533 0.0486 0.0374 0.0454
0.0419
free energy = -0.631699813413E+02 energy without entropy= -0.622520943896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3255683E-01 (-0.1238648E-01)
number of electron 87.9999932 magnetization
augmentation part 2.0141329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.3277 1.0042 0.5124 0.5124 0.4146 0.4146 0.2506 0.1761 0.1761 0.1084
0.0802 0.0747 0.0639 0.0213 0.0238 0.0285 0.0590 0.0527 0.0374 0.0483
0.0456 0.0417
free energy = -0.631374245110E+02 energy without entropy= -0.621481820352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6710308E-02 (-0.3840460E-02)
number of electron 87.9999934 magnetization
augmentation part 1.9183681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2600
1.5207 0.9674 0.6280 0.6280 0.4103 0.4103 0.2952 0.1744 0.1744 0.1083
0.0939 0.0748 0.0748 0.0213 0.0238 0.0285 0.0615 0.0586 0.0374 0.0520
0.0486 0.0455 0.0418
free energy = -0.631441348192E+02 energy without entropy= -0.621196693317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5383985E-03 (-0.4139116E-02)
number of electron 87.9999937 magnetization
augmentation part 1.8834925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2690
1.7067 0.7909 0.7909 0.7794 0.4127 0.4127 0.3324 0.1740 0.1740 0.1318
0.1111 0.0772 0.0772 0.0683 0.0213 0.0238 0.0285 0.0615 0.0569 0.0374
0.0521 0.0485 0.0455 0.0417
free energy = -0.631446732176E+02 energy without entropy= -0.620976096202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4033128E-02 (-0.2653987E-02)
number of electron 87.9999936 magnetization
augmentation part 1.8746144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2782
1.8426 0.9597 0.9597 0.5906 0.4138 0.4138 0.3669 0.1988 0.1753 0.1753
0.1191 0.1040 0.0787 0.0736 0.0213 0.0238 0.0285 0.0661 0.0599 0.0572
0.0374 0.0521 0.0485 0.0455 0.0418
free energy = -0.631406400901E+02 energy without entropy= -0.620982702055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5838179E-02 (-0.2127936E-02)
number of electron 87.9999938 magnetization
augmentation part 1.8740121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2920
2.1651 1.0126 1.0126 0.4901 0.4901 0.4135 0.4135 0.3001 0.1756 0.1756
0.1376 0.1085 0.0794 0.0720 0.0720 0.0213 0.0238 0.0285 0.0374 0.0613
0.0599 0.0418 0.0455 0.0485 0.0535 0.0515
free energy = -0.631464782686E+02 energy without entropy= -0.620947742790E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3990279E-02 (-0.1400540E-02)
number of electron 87.9999935 magnetization
augmentation part 1.8932912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
2.2612 0.9772 0.9772 0.5132 0.5132 0.4129 0.4129 0.3246 0.1767 0.1767
0.1615 0.1315 0.1108 0.0796 0.0213 0.0238 0.0285 0.0737 0.0701 0.0374
0.0618 0.0590 0.0418 0.0455 0.0485 0.0534 0.0514
free energy = -0.631424879892E+02 energy without entropy= -0.620965739371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1615592E-02 (-0.5669664E-03)
number of electron 87.9999935 magnetization
augmentation part 1.8978407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
2.3170 0.9207 0.9207 0.5493 0.5493 0.4130 0.4130 0.3847 0.2501 0.1761
0.1761 0.1375 0.1101 0.0799 0.0213 0.0238 0.0285 0.0731 0.0705 0.0374
0.0643 0.0594 0.0594 0.0418 0.0455 0.0485 0.0515 0.0532
free energy = -0.631441035808E+02 energy without entropy= -0.621051243029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5770981E-03 (-0.4255575E-03)
number of electron 87.9999936 magnetization
augmentation part 1.9007264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
2.3594 0.9266 0.9266 0.5680 0.5680 0.4134 0.4134 0.4131 0.3087 0.1756
0.1756 0.1353 0.1337 0.1082 0.0796 0.0213 0.0238 0.0285 0.0724 0.0724
0.0374 0.0620 0.0418 0.0593 0.0455 0.0485 0.0556 0.0526 0.0515
free energy = -0.631435264827E+02 energy without entropy= -0.620964376867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3642779E-03 (-0.1700016E-03)
number of electron 87.9999936 magnetization
augmentation part 1.9014281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
2.3740 0.9448 0.9448 0.6102 0.6102 0.4136 0.4136 0.3728 0.3728 0.1766
0.1766 0.1773 0.1384 0.1089 0.0213 0.0238 0.0285 0.0804 0.0749 0.0749
0.0677 0.0374 0.0621 0.0418 0.0589 0.0455 0.0485 0.0540 0.0520 0.0520
free energy = -0.631438907605E+02 energy without entropy= -0.621033896428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 32) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1707146E-03 (-0.1014612E-03)
number of electron 87.9999936 magnetization
augmentation part 1.8980050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3042
2.4538 1.0726 1.0726 0.6885 0.6885 0.4134 0.4134 0.4056 0.4056 0.2579
0.1762 0.1762 0.1532 0.1286 0.1095 0.0793 0.0213 0.0238 0.0285 0.0734
0.0709 0.0374 0.0659 0.0614 0.0594 0.0418 0.0455 0.0485 0.0541 0.0516
0.0516
free energy = -0.631437200459E+02 energy without entropy= -0.620975333079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 33) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4364507E-03 (-0.1804752E-03)
number of electron 87.9999935 magnetization
augmentation part 1.8974795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
2.4850 1.1363 1.1363 0.7496 0.7496 0.4134 0.4134 0.4232 0.4232 0.2793
0.1761 0.1761 0.1587 0.1322 0.1094 0.0213 0.0238 0.0793 0.0285 0.0740
0.0712 0.0702 0.0374 0.0613 0.0613 0.0418 0.0455 0.0574 0.0485 0.0540
0.0516 0.0516
free energy = -0.631441564966E+02 energy without entropy= -0.621016746310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2420243E-03 (-0.1481731E-03)
number of electron 87.9999935 magnetization
augmentation part 1.8992140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
2.4666 1.0599 1.0599 0.7053 0.7053 0.6696 0.4131 0.4131 0.3814 0.3814
0.2463 0.1762 0.1762 0.1507 0.1337 0.1096 0.0213 0.0238 0.0794 0.0285
0.0738 0.0709 0.0689 0.0374 0.0418 0.0617 0.0592 0.0455 0.0485 0.0547
0.0530 0.0509 0.0509
free energy = -0.631439144723E+02 energy without entropy= -0.620958953273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 35) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1421261E-03 (-0.6777182E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8921553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3058
2.4744 1.1044 1.1044 0.7192 0.6835 0.6835 0.4132 0.4132 0.4031 0.4031
0.2582 0.1761 0.1761 0.1523 0.1369 0.1147 0.1094 0.0213 0.0238 0.0795
0.0285 0.0726 0.0726 0.0374 0.0679 0.0418 0.0618 0.0592 0.0455 0.0485
0.0546 0.0530 0.0511 0.0511
free energy = -0.631440565984E+02 energy without entropy= -0.620942307090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 36) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.8697939E-06 (-0.1266387E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8938756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
2.5149 1.2154 1.2154 0.8296 0.8296 0.5491 0.5491 0.4135 0.4135 0.3394
0.3394 0.2359 0.1763 0.1763 0.1507 0.1330 0.1096 0.0213 0.0238 0.0285
0.0796 0.0374 0.0742 0.0742 0.0699 0.0691 0.0418 0.0617 0.0592 0.0455
0.0485 0.0547 0.0530 0.0510 0.0510
free energy = -0.631440574682E+02 energy without entropy= -0.620959182057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 37) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.2778177E-04 (-0.1771860E-04)
number of electron 87.9999936 magnetization
augmentation part 1.9023088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3346
2.4981 1.3831 1.3831 0.9440 0.7291 0.7291 0.4871 0.4871 0.4135 0.4135
0.3301 0.3301 0.2289 0.1764 0.1764 0.1514 0.1327 0.1095 0.0213 0.0238
0.0285 0.0794 0.0374 0.0736 0.0731 0.0713 0.0681 0.0418 0.0617 0.0592
0.0455 0.0485 0.0546 0.0530 0.0511 0.0511
free energy = -0.631440296864E+02 energy without entropy= -0.620995500304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 38) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1510675E-03 (-0.9329888E-05)
number of electron 87.9999936 magnetization
augmentation part 1.9018360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3458
2.5543 1.6008 1.0586 0.9478 0.9478 0.7077 0.7077 0.4135 0.4135 0.4475
0.4475 0.3123 0.3123 0.2339 0.1764 0.1764 0.1514 0.1326 0.1095 0.0213
0.0238 0.0285 0.0794 0.0374 0.0735 0.0730 0.0713 0.0681 0.0418 0.0617
0.0592 0.0455 0.0485 0.0546 0.0530 0.0511 0.0511
free energy = -0.631441807539E+02 energy without entropy= -0.621012098322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 39) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1006630E-03 (-0.1902018E-05)
number of electron 87.9999935 magnetization
augmentation part 1.9027081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
2.6278 2.0807 0.9965 0.9965 0.9156 0.7115 0.7115 0.4135 0.4135 0.4731
0.4731 0.4612 0.3148 0.3148 0.2311 0.1764 0.1764 0.1514 0.1326 0.1095
0.0213 0.0238 0.0285 0.0794 0.0374 0.0735 0.0731 0.0713 0.0681 0.0418
0.0617 0.0592 0.0455 0.0485 0.0546 0.0530 0.0511 0.0511
free energy = -0.631442814168E+02 energy without entropy= -0.621014306023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 40) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5977176E-04 (-0.5460791E-05)
number of electron 87.9999936 magnetization
augmentation part 1.8998453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
2.7237 2.1012 1.2137 1.2137 0.9873 0.6956 0.6956 0.5107 0.5107 0.4135
0.4135 0.4060 0.4060 0.3169 0.3169 0.2305 0.1764 0.1764 0.1514 0.1326
0.1095 0.0213 0.0238 0.0285 0.0794 0.0374 0.0735 0.0730 0.0713 0.0681
0.0418 0.0617 0.0592 0.0455 0.0485 0.0546 0.0530 0.0511 0.0511
free energy = -0.631443411886E+02 energy without entropy= -0.621002047584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 41) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5485747E-04 (-0.8298832E-06)
number of electron 87.9999936 magnetization
augmentation part 1.9012193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
2.6867 2.0206 1.2586 1.2586 1.0422 0.6784 0.6784 0.5250 0.5250 0.4135
0.4135 0.4187 0.4187 0.3508 0.3224 0.3224 0.2302 0.1764 0.1764 0.1514
0.1326 0.1095 0.0213 0.0238 0.0285 0.0794 0.0374 0.0735 0.0730 0.0713
0.0681 0.0418 0.0617 0.0592 0.0455 0.0485 0.0546 0.0530 0.0511 0.0511
free energy = -0.631443960461E+02 energy without entropy= -0.621004250891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 42) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2376361E-04 (-0.1065603E-05)
number of electron 87.9999936 magnetization
augmentation part 1.8995083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3915
2.6899 2.0408 1.2673 1.2673 1.0617 0.7121 0.7121 0.6212 0.6212 0.4135
0.4135 0.4633 0.4633 0.4309 0.3209 0.3209 0.3110 0.2297 0.1764 0.1764
0.1514 0.1326 0.1095 0.0213 0.0238 0.0285 0.0794 0.0374 0.0735 0.0730
0.0713 0.0681 0.0418 0.0617 0.0592 0.0455 0.0485 0.0546 0.0530 0.0511
0.0511
free energy = -0.631444198097E+02 energy without entropy= -0.620997281225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2795250E-04 (-0.1306303E-05)
number of electron 87.9999936 magnetization
augmentation part 1.8995711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
3.1459 2.4986 1.4127 1.4127 0.9389 0.9389 0.8545 0.7001 0.7001 0.5581
0.4135 0.4135 0.4526 0.4526 0.4506 0.3221 0.3221 0.2981 0.2297 0.1764
0.1764 0.1514 0.1326 0.1095 0.0213 0.0238 0.0285 0.0794 0.0374 0.0735
0.0730 0.0713 0.0681 0.0418 0.0617 0.0592 0.0455 0.0485 0.0546 0.0530
0.0511 0.0511
free energy = -0.631444477622E+02 energy without entropy= -0.620996354386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 44) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6775441E-04 (-0.1716814E-05)
number of electron 87.9999936 magnetization
augmentation part 1.9015492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
3.3962 2.5763 1.4283 1.4283 0.9731 0.9731 0.6852 0.6852 0.6817 0.6817
0.5351 0.4135 0.4135 0.4282 0.4282 0.3309 0.3309 0.3174 0.3174 0.2298
0.1764 0.1764 0.1514 0.1326 0.1095 0.0213 0.0238 0.0285 0.0794 0.0374
0.0735 0.0730 0.0713 0.0681 0.0418 0.0617 0.0592 0.0455 0.0485 0.0546
0.0530 0.0511 0.0511
free energy = -0.631445155166E+02 energy without entropy= -0.621010923594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 45) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1910499E-04 (-0.3738766E-06)
number of electron 87.9999936 magnetization
augmentation part 1.9018139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4635
3.6939 2.6336 1.4879 1.4879 1.0268 1.0268 0.7736 0.7736 0.7169 0.7169
0.6561 0.4135 0.4135 0.4562 0.4562 0.4053 0.3920 0.3245 0.3245 0.2943
0.2297 0.1764 0.1764 0.1514 0.1326 0.1095 0.0213 0.0238 0.0285 0.0794
0.0374 0.0735 0.0730 0.0713 0.0681 0.0418 0.0617 0.0592 0.0455 0.0485
0.0546 0.0530 0.0511 0.0511
free energy = -0.631445346216E+02 energy without entropy= -0.621012093736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 46) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1594563E-04 (-0.3789283E-06)
number of electron 87.9999936 magnetization
augmentation part 1.9008721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
4.4253 2.5363 1.4470 1.4470 1.0716 1.0716 0.6503 0.6503 0.5094 0.5094
0.5118 0.4276 0.4276 0.3879 0.3879 0.3513 0.2983 0.1821 0.1474 0.1474
0.1257 0.0144 0.0228 0.0228 0.0312 0.0365 0.0400 0.0760 0.0742 0.0666
0.0666 0.0697 0.0635 0.0635 0.0478 0.0590 0.0505 0.0546 0.0517 0.0528
free energy = -0.631445505672E+02 energy without entropy= -0.621007415127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 47) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1737360E-04 (-0.2386248E-06)
number of electron 87.9999936 magnetization
augmentation part 1.9008930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
5.2611 2.5912 1.6281 1.2619 1.2619 0.9850 0.9850 0.6472 0.6472 0.4887
0.4887 0.4723 0.4197 0.4197 0.3868 0.3868 0.3471 0.2978 0.1864 0.1497
0.1497 0.1249 0.0150 0.0231 0.0231 0.0313 0.0354 0.0398 0.0767 0.0744
0.0680 0.0680 0.0692 0.0609 0.0600 0.0600 0.0475 0.0475 0.0547 0.0532
0.0515
free energy = -0.631445679408E+02 energy without entropy= -0.621007302578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9554581E-05 (-0.1762697E-06)
number of electron 87.9999936 magnetization
augmentation part 1.9008930 magnetization
free energy = -0.631445774954E+02 energy without entropy= -0.621006745386E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0474 2 -94.5829 3 -62.8605 4 -62.0111 5 -62.9628
6 -62.1827 7 -61.9743 8 -61.9541 9 -61.9976 10 -60.3634
11 -80.1829 12 -80.1107 13 -79.9071 14 -79.9620 15 -43.4562
16 -41.7768 17 -41.4208 18 -41.5420 19 -43.2043 20 -41.8470
21 -41.6116 22 -43.0047 23 -43.1418 24 -41.6628 25 -43.4777
26 -42.9458 27 -43.9772 28 -41.4661 29 -41.3843 30 -41.8191
31 -41.4428 32 -41.5430 33 -41.4581 34 -41.6233 35 -41.9193
36 -43.9493 37 -44.3042 38 -43.4731
E-fermi : -5.7581 XC(G=0): -2.0088 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2887 2.00000
2 -20.7044 2.00000
3 -20.6276 2.00000
4 -20.6108 2.00000
5 -16.4051 2.00000
6 -16.3881 2.00000
7 -16.3557 2.00000
8 -16.0830 2.00000
9 -16.0419 2.00000
10 -15.4220 2.00000
11 -14.7044 2.00000
12 -14.1741 2.00000
13 -13.8876 2.00000
14 -12.6926 2.00000
15 -11.4494 2.00000
16 -9.4106 2.00000
17 -8.6003 2.00000
18 -8.0314 2.00000
19 -8.0308 2.00000
20 -8.0065 2.00000
21 -7.9619 2.00000
22 -7.9507 2.00000
23 -6.8141 2.00000
24 -6.4378 2.00002
25 -6.1822 2.01062
26 -6.1150 2.03007
27 -6.1018 2.03548
28 -5.9502 2.04106
29 -5.8868 1.87736
30 -5.8748 1.82503
31 -5.8621 1.76164
32 -5.8529 1.71122
33 -5.8464 1.67297
34 -5.8370 1.61362
35 -5.8319 1.58036
36 -5.8236 1.52294
37 -5.8220 1.51117
38 -5.8161 1.46920
39 -5.8010 1.35450
40 -5.7974 1.32538
41 -5.7865 1.23755
42 -5.7771 1.16057
43 -5.7747 1.13970
44 -5.7715 1.11299
45 -5.7550 0.97402
46 -5.7497 0.92883
47 -5.7465 0.90212
48 -5.7346 0.80318
49 -5.7170 0.66025
50 -5.7077 0.58850
51 -5.6967 0.50701
52 -5.6961 0.50240
53 -5.6855 0.42862
54 -5.6816 0.40257
55 -5.6807 0.39637
56 -5.6769 0.37145
57 -5.6697 0.32702
58 -5.6667 0.30877
59 -5.6209 0.09046
60 -5.6088 0.04979
61 -5.5839 -0.01212
62 -5.5617 -0.04631
63 -5.5395 -0.06457
64 -5.4871 -0.06656
65 -5.4346 -0.04454
66 -5.2104 -0.00075
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.925 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.001 0.001 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.002
0.000 0.000 0.001 0.001 8.205 0.002 0.002 15.323
total augmentation occupancy for first ion, spin component: 1
1.518 0.188 -0.020 -0.016 0.000 0.003 0.005 0.000
0.188 0.024 0.006 -0.002 -0.002 0.001 0.001 -0.000
-0.020 0.006 0.494 -0.033 -0.032 0.030 -0.002 -0.001
-0.016 -0.002 -0.033 0.429 -0.029 -0.002 0.027 -0.002
0.000 -0.002 -0.032 -0.029 0.508 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -142.53025 4.48263 -249.04800 -185.91406 -174.53730 -9.69169
Hartree 825.57409 930.63485 715.40360 -124.30639 -91.39944 -11.66300
E(xc) -296.68813 -296.93841 -297.19919 -0.68273 -0.59736 0.11173
Local -1555.67883 -1809.71934 -1342.54159 302.77000 272.75543 18.87838
n-local -23.70269 -15.05920 -18.05964 2.28701 2.86183 -1.37252
augment 11.91657 11.23329 11.59582 0.38880 0.66859 0.76281
Kinetic 1159.59582 1149.82875 1157.06955 8.29263 -9.36830 5.61930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6071232 -19.6311247 -16.8731603 2.8352636 0.3834424 2.6450174
in kB -5.0515917 -6.3540491 -5.4613727 0.9176960 0.1241096 0.8561186
external PRESSURE = -5.6223378 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.251E+01 -.791E+00 0.154E+02 -.258E+01 0.640E+00 -.157E+02 0.962E-01 0.211E+00 0.344E+00 0.148E-03 -.276E-03 -.153E-03
0.115E+02 -.628E+02 0.532E+02 -.122E+02 0.577E+02 -.509E+02 0.120E+01 0.521E+01 -.155E+01 -.213E-03 0.405E-04 -.210E-03
-.236E+01 0.253E+02 0.499E+01 0.264E+01 -.276E+02 -.491E+01 -.364E+00 0.274E+01 -.820E-01 -.703E-04 -.250E-03 0.188E-03
0.208E+02 -.175E+02 0.752E+01 -.311E+02 0.312E+02 -.127E+02 0.101E+02 -.134E+02 0.504E+01 0.344E-03 0.342E-03 0.155E-03
-.971E+01 -.507E+00 0.415E+01 0.111E+02 0.690E+00 -.379E+01 -.192E+01 -.170E+00 -.482E+00 0.914E-04 0.135E-03 0.133E-03
0.184E+02 -.271E+02 0.156E+02 -.226E+02 0.401E+02 -.246E+02 0.420E+01 -.137E+02 0.959E+01 0.440E-03 -.603E-05 0.642E-03
0.172E+02 -.133E+02 0.176E+02 -.334E+02 0.181E+02 -.254E+02 0.154E+02 -.433E+01 0.718E+01 -.198E-03 0.206E-02 -.182E-02
0.192E+01 -.105E+01 0.272E+02 0.171E+01 0.857E+01 -.417E+02 -.371E+01 -.745E+01 0.152E+02 -.251E-04 -.194E-03 -.132E-03
-.191E+02 0.274E+01 -.462E+01 0.348E+02 -.365E+01 -.407E+01 -.154E+02 0.924E+00 0.856E+01 -.669E-03 -.387E-04 0.956E-03
0.167E+02 0.433E+02 -.413E+02 -.177E+02 -.485E+02 0.460E+02 0.139E+01 0.529E+01 -.497E+01 -.357E-03 -.227E-04 -.181E-03
-.525E+02 -.165E+02 0.466E+02 0.644E+02 0.108E+02 -.584E+02 -.159E+02 0.728E+01 0.159E+02 0.113E-03 0.326E-02 -.215E-02
-.878E+01 0.619E+02 -.360E+02 0.909E+01 -.627E+02 0.362E+02 -.250E+00 0.123E+01 -.529E+00 -.103E-02 0.872E-03 0.518E-03
-.338E+00 -.218E+01 0.364E+00 -.141E+01 0.291E+01 0.111E+01 0.230E+01 -.847E+00 -.188E+01 -.469E-03 0.628E-03 0.680E-03
-.186E+01 -.134E+02 -.318E+02 0.213E+01 0.133E+02 0.318E+02 -.288E+00 0.112E+00 -.530E-01 0.571E-03 0.460E-03 0.465E-03
0.337E+02 -.149E+01 -.212E+02 -.386E+02 0.179E+01 0.239E+02 0.468E+01 -.318E+00 -.260E+01 0.958E-03 -.130E-03 -.444E-03
-.357E+01 -.232E+01 -.317E+01 0.349E+01 0.224E+01 0.314E+01 0.123E-01 0.206E-01 0.112E-01 -.280E-03 -.108E-03 -.971E-04
0.133E+01 0.142E+01 -.833E+00 -.137E+01 -.144E+01 0.835E+00 0.897E-02 0.155E-01 0.224E-01 0.669E-04 -.673E-04 -.353E-04
-.283E+01 -.577E+00 -.398E+01 0.230E+01 0.882E+00 0.371E+01 -.451E-01 0.614E-01 -.456E-01 0.506E-04 0.410E-04 -.241E-04
0.202E+02 -.128E+02 -.378E+01 -.241E+02 0.149E+02 0.481E+01 0.392E+01 -.229E+01 -.104E+01 -.328E-04 0.236E-04 0.795E-05
0.251E+02 -.200E+02 -.332E+02 -.228E+02 0.189E+02 0.310E+02 0.127E+01 -.499E+00 -.154E+01 0.128E-03 0.573E-03 -.472E-03
-.226E+01 -.527E+01 -.254E+01 0.226E+01 0.523E+01 0.253E+01 -.127E-01 0.982E-02 -.525E-02 -.983E-04 0.963E-05 -.666E-05
0.101E+02 0.221E+02 -.299E+02 -.110E+02 -.241E+02 0.334E+02 0.107E+01 0.252E+01 -.403E+01 -.673E-04 -.182E-03 0.231E-03
-.163E+02 -.288E+00 0.549E+01 0.203E+02 -.175E+01 -.646E+01 -.401E+01 0.181E+01 0.958E+00 -.150E-04 0.810E-04 -.138E-04
0.578E+01 0.562E+01 -.160E+01 -.566E+01 -.554E+01 0.162E+01 -.418E-01 -.154E-01 -.217E-01 0.479E-04 0.184E-03 0.115E-03
-.318E+02 0.140E+02 -.186E+02 0.369E+02 -.161E+02 0.215E+02 -.443E+01 0.216E+01 -.277E+01 0.930E-03 -.251E-03 0.363E-03
-.516E+01 0.283E+02 -.178E+02 0.633E+01 -.317E+02 0.201E+02 -.131E+01 0.399E+01 -.271E+01 0.272E-04 0.459E-03 -.682E-04
0.104E+02 -.278E+01 0.101E+02 -.145E+02 0.359E+01 -.107E+02 0.292E+01 -.453E+00 0.675E+00 0.142E-03 -.417E-04 -.532E-04
0.386E+00 -.396E+01 0.480E+01 -.338E+00 0.347E+01 -.441E+01 0.177E-01 -.641E-01 0.528E-01 -.112E-04 0.288E-03 -.247E-03
0.977E+00 0.453E+00 0.160E+01 -.992E+00 -.438E+00 -.159E+01 0.419E-02 0.791E-02 0.128E-01 -.640E-04 -.168E-04 -.199E-04
-.187E+01 -.884E+01 -.514E+01 0.200E+01 0.796E+01 0.492E+01 -.341E-01 -.153E+00 -.145E+00 0.714E-04 0.756E-04 -.758E-04
0.453E+01 0.948E+00 0.424E+00 -.443E+01 -.877E+00 -.383E+00 0.371E-01 0.878E-02 -.144E-01 0.172E-03 0.129E-03 -.576E-04
-.173E+01 -.132E+01 0.513E+01 0.187E+01 0.103E+01 -.484E+01 0.156E-01 -.251E-01 0.272E-01 -.294E-04 -.125E-04 0.161E-03
-.129E+01 -.114E+01 0.448E+01 0.130E+01 0.106E+01 -.438E+01 -.107E-01 0.779E-02 0.307E-01 0.110E-03 0.529E-04 -.887E-04
0.455E+01 -.340E+01 -.281E+01 -.447E+01 0.337E+01 0.265E+01 0.385E-02 -.998E-02 -.349E-01 0.258E-03 0.136E-04 -.110E-03
-.227E+01 -.546E+01 0.547E+01 0.218E+01 0.558E+01 -.553E+01 -.421E-01 0.267E-01 -.757E-01 -.108E-03 0.152E-03 0.135E-03
-.878E+01 -.780E+00 -.720E+01 0.110E+02 -.532E+00 0.892E+01 -.174E+01 0.955E+00 -.170E+01 0.554E-04 0.361E-04 -.403E-04
-.704E+01 -.582E+01 0.101E+02 0.875E+01 0.631E+01 -.111E+02 -.121E+01 -.567E+00 0.113E+01 0.636E-04 -.159E-04 -.242E-04
-.212E+02 0.309E+02 -.116E+02 0.245E+02 -.354E+02 0.133E+02 -.314E+01 0.420E+01 -.163E+01 0.490E-03 -.457E-03 0.256E-03
-----------------------------------------------------------------------------------------------
0.533E+01 0.554E+01 -.368E+02 -.533E-13 -.213E-13 0.142E-13 -.531E+01 -.554E+01 0.368E+02 0.154E-02 0.785E-02 -.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.028054 0.059469 0.111994
20.95277 3.32826 7.02502 0.483173 0.145947 0.802250
8.30913 2.11239 10.58755 -0.084811 0.436411 -0.002436
21.92767 7.85985 1.22319 -0.230673 0.327875 -0.132063
1.61361 14.60482 7.17109 -0.497215 0.013434 -0.123821
3.98910 12.12187 11.69654 0.045063 -0.686508 0.601158
14.92018 11.91080 9.13008 -0.741834 0.512658 -0.630394
0.92583 11.22223 5.97562 -0.073789 0.066902 0.675670
11.69077 4.88457 3.08319 0.241792 0.012826 -0.132782
20.94380 1.94728 8.14472 0.449310 0.069974 -0.291844
15.42969 5.35313 13.13549 -4.079973 1.575629 4.095562
14.83981 3.04098 0.01380 0.061633 0.464039 -0.345872
9.11533 8.23227 12.33225 0.549463 -0.113149 -0.400137
6.88546 11.05512 15.38126 -0.016085 0.011186 -0.038456
10.70452 4.95235 3.63433 -0.231867 -0.017851 0.105828
9.88831 13.80635 1.04181 -0.064223 -0.057044 -0.015100
6.03358 3.78596 2.17668 -0.031856 -0.006863 0.024311
2.40597 3.73865 10.14257 -0.576159 0.365442 -0.312418
7.77022 4.41923 10.78397 0.057600 -0.284428 -0.008522
14.54406 5.75239 14.14628 3.559187 -1.670446 -3.789410
16.70048 9.47369 14.67381 -0.009128 -0.022276 -0.009892
0.67194 10.61817 6.94365 0.141158 0.464423 -0.520072
8.43483 4.05272 10.61620 -0.000450 -0.232701 -0.006049
5.24153 7.69925 13.57036 0.073268 0.067871 0.007326
15.80435 11.49500 9.67132 0.697745 0.025041 0.174858
4.29585 11.18472 12.32335 -0.148566 0.612562 -0.379800
11.69127 7.31265 11.80950 -1.232368 0.358665 0.081797
15.15365 14.44482 7.25319 0.065169 -0.555156 0.439678
17.89534 8.94980 6.57255 -0.011699 0.022530 0.018680
0.32579 4.85854 9.03970 0.096980 -1.035607 -0.362062
0.53638 9.68610 12.03448 0.143174 0.079752 0.026117
7.06218 13.58069 9.01714 0.163488 -0.312134 0.317005
2.29437 2.01504 3.80026 -0.004988 -0.066291 0.124267
2.34883 12.62145 0.41495 0.085109 -0.040393 -0.196893
8.17528 11.06998 10.64804 -0.134046 0.140690 -0.138794
13.11985 6.85626 12.58580 0.489621 -0.357832 0.025561
12.51703 7.18353 12.00439 0.509357 -0.076773 0.122349
0.57154 6.99964 1.55884 0.229388 -0.297877 0.082405
-----------------------------------------------------------------------------------
total drift: 0.028483 0.008468 0.004294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.1445774954 eV
energy without entropy= -62.1006745386 energy(sigma->0) = -62.79660984
d Force =-0.8750418E+00[-0.860E+00,-0.890E+00] d Energy =-0.8728925E+00-0.215E-02
d Force = 0.1345291E+02[ 0.128E+02, 0.141E+02] d Ewald = 0.1343424E+02 0.187E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.376E+01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.4002
eigenvalue spectrum of G is333.2282 15.7272 7.6099 3.6818 1.1813 1.1813 0.7074 0.1587 0.2630 0.2630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5555597E+01 (-0.7487640E+02)
number of electron 87.9999994 magnetization
augmentation part 1.3467962 magnetization
free energy = -0.575889705190E+02 energy without entropy= -0.567471345647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.6159097E+02 (-0.2221406E+02)
number of electron 88.0000067 magnetization
augmentation part 1.8758712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2573
0.2573
free energy = -0.119179942135E+03 energy without entropy= -0.119201896098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2270187E+02 (-0.1007524E+02)
number of electron 88.0000048 magnetization
augmentation part 3.6025828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2356
0.2923 0.1790
free energy = -0.964780758227E+02 energy without entropy= -0.962623022652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1816451E+02 (-0.4351230E+01)
number of electron 88.0000022 magnetization
augmentation part 3.3212866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
0.1981 0.1981 0.1515
free energy = -0.783135615040E+02 energy without entropy= -0.782764538976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8579927E+01 (-0.1755922E+01)
number of electron 88.0000016 magnetization
augmentation part 2.4016513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1611
0.2169 0.2169 0.1053 0.1053
free energy = -0.697336346253E+02 energy without entropy= -0.695029966760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2107684E+01 (-0.4969587E+00)
number of electron 88.0000053 magnetization
augmentation part 3.0829771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1640
0.2301 0.2301 0.1724 0.1370 0.0504
free energy = -0.676259509755E+02 energy without entropy= -0.672578134216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1311144E+01 (-0.1025033E+01)
number of electron 88.0000033 magnetization
augmentation part 2.6146971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
0.2840 0.2840 0.1671 0.1671 0.0501 0.0501
free energy = -0.663148064769E+02 energy without entropy= -0.660712141914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1016612E+01 (-0.6620858E+00)
number of electron 88.0000038 magnetization
augmentation part 1.8207885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.3659 0.3659 0.1732 0.1732 0.0719 0.0431 0.0431
free energy = -0.652981942133E+02 energy without entropy= -0.646752597794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1264502E+01 (-0.9823880E+00)
number of electron 88.0000040 magnetization
augmentation part 2.4866362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
0.4071 0.4071 0.1589 0.1589 0.0761 0.0761 0.0420 0.0420
free energy = -0.640336921738E+02 energy without entropy= -0.636201993587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1764625E+01 (-0.4191942E+00)
number of electron 88.0000049 magnetization
augmentation part 1.6709242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1801
0.4510 0.4510 0.1943 0.1943 0.1311 0.0573 0.0573 0.0512 0.0333
free energy = -0.622690675873E+02 energy without entropy= -0.614114915157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6432291E+00 (-0.7628645E+00)
number of electron 88.0000039 magnetization
augmentation part 1.9143315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1768
0.4513 0.4513 0.2356 0.2356 0.1517 0.0718 0.0541 0.0541 0.0341 0.0280
free energy = -0.629122966888E+02 energy without entropy= -0.622069436348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7223471E+00 (-0.6736292E+00)
number of electron 88.0000032 magnetization
augmentation part 2.6066102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
0.5244 0.5244 0.2222 0.2222 0.1684 0.0970 0.0644 0.0644 0.0525 0.0375
0.0281
free energy = -0.621899495882E+02 energy without entropy= -0.616031956004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2505727E+00 (-0.3995258E+00)
number of electron 88.0000040 magnetization
augmentation part 1.9721423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1896
0.5785 0.5785 0.2749 0.2061 0.2061 0.1448 0.0646 0.0646 0.0471 0.0471
0.0347 0.0285
free energy = -0.619393769183E+02 energy without entropy= -0.614466679525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3283898E+00 (-0.3086721E+00)
number of electron 88.0000043 magnetization
augmentation part 1.8250924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1835
0.5960 0.5960 0.2591 0.2163 0.2163 0.1491 0.0737 0.0737 0.0521 0.0521
0.0369 0.0369 0.0273
free energy = -0.616109871117E+02 energy without entropy= -0.608737563548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1736783E+00 (-0.1948237E+00)
number of electron 88.0000037 magnetization
augmentation part 2.0769694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1865
0.6167 0.6167 0.2517 0.2517 0.2063 0.2063 0.1372 0.0702 0.0562 0.0562
0.0448 0.0277 0.0348 0.0348
free energy = -0.614373088098E+02 energy without entropy= -0.605687081836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1053801E+00 (-0.1796546E+00)
number of electron 88.0000028 magnetization
augmentation part 2.1860147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2073
0.7076 0.7076 0.3683 0.3683 0.2099 0.2099 0.1426 0.0775 0.0613 0.0613
0.0492 0.0492 0.0347 0.0347 0.0275
free energy = -0.615426889496E+02 energy without entropy= -0.607629135728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7657798E-01 (-0.2659255E+00)
number of electron 88.0000028 magnetization
augmentation part 2.2389307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2138
0.7773 0.7773 0.3854 0.3854 0.2112 0.2112 0.1675 0.1275 0.0612 0.0612
0.0581 0.0505 0.0505 0.0275 0.0345 0.0345
free energy = -0.614661109688E+02 energy without entropy= -0.607117127453E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1247357E+00 (-0.1434910E+00)
number of electron 88.0000027 magnetization
augmentation part 1.8500746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2097
0.7993 0.7993 0.3746 0.3746 0.2028 0.2028 0.2171 0.1364 0.0746 0.0746
0.0575 0.0575 0.0485 0.0485 0.0346 0.0346 0.0275
free energy = -0.613413752405E+02 energy without entropy= -0.603851665227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2519996E-01 (-0.8711116E-01)
number of electron 88.0000030 magnetization
augmentation part 2.0258595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.8334 0.8334 0.4095 0.4095 0.2155 0.2155 0.2188 0.2188 0.1336 0.0696
0.0603 0.0603 0.0506 0.0506 0.0473 0.0346 0.0346 0.0275
free energy = -0.613161752784E+02 energy without entropy= -0.604097919566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6880940E-01 (-0.5704871E-01)
number of electron 88.0000030 magnetization
augmentation part 1.8027236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.9062 0.9062 0.4690 0.4690 0.2618 0.2618 0.2144 0.2144 0.1331 0.0756
0.0618 0.0618 0.0526 0.0526 0.0524 0.0473 0.0275 0.0346 0.0346
free energy = -0.613849846794E+02 energy without entropy= -0.603994129132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1134644E+00 (-0.9712714E-01)
number of electron 88.0000031 magnetization
augmentation part 2.2256624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2387
0.9859 0.9859 0.5226 0.5226 0.2862 0.2862 0.2134 0.2134 0.1376 0.1376
0.0602 0.0602 0.0624 0.0600 0.0500 0.0500 0.0275 0.0346 0.0346 0.0434
free energy = -0.614984491140E+02 energy without entropy= -0.607607877589E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1282862E+00 (-0.4990360E-01)
number of electron 88.0000028 magnetization
augmentation part 2.1276404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2549
1.1019 1.1019 0.5814 0.5814 0.3281 0.3281 0.2147 0.2147 0.1943 0.1328
0.0892 0.0678 0.0603 0.0603 0.0275 0.0346 0.0346 0.0510 0.0510 0.0529
0.0444
free energy = -0.613701629503E+02 energy without entropy= -0.605319688259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7690201E-01 (-0.6195322E-01)
number of electron 88.0000027 magnetization
augmentation part 2.2458695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.1793 1.1793 0.6445 0.6445 0.3719 0.3719 0.2136 0.2136 0.2139 0.1265
0.1265 0.0720 0.0607 0.0607 0.0275 0.0346 0.0346 0.0505 0.0505 0.0576
0.0576 0.0440
free energy = -0.614470649572E+02 energy without entropy= -0.606630522606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1368376E+00 (-0.6950739E-01)
number of electron 88.0000022 magnetization
augmentation part 1.9597629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2586
1.1600 1.1600 0.6518 0.6518 0.3833 0.3833 0.2400 0.2127 0.2127 0.1300
0.1300 0.0917 0.0603 0.0603 0.0622 0.0622 0.0275 0.0346 0.0346 0.0505
0.0505 0.0540 0.0442
free energy = -0.613102273570E+02 energy without entropy= -0.602530462276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4279851E-01 (-0.3285950E-01)
number of electron 88.0000028 magnetization
augmentation part 1.7506503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2546
1.1396 1.1396 0.6652 0.6652 0.3762 0.3762 0.3006 0.2121 0.2121 0.1396
0.1315 0.1315 0.0789 0.0677 0.0606 0.0606 0.0275 0.0346 0.0346 0.0506
0.0506 0.0557 0.0557 0.0441
free energy = -0.612674288469E+02 energy without entropy= -0.601294249246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4805118E-02 (-0.3417668E-01)
number of electron 88.0000023 magnetization
augmentation part 2.0032158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
1.1177 1.1177 0.6820 0.6820 0.4217 0.4217 0.2130 0.2130 0.2239 0.1725
0.1725 0.1334 0.1089 0.0695 0.0606 0.0606 0.0275 0.0346 0.0346 0.0579
0.0579 0.0503 0.0503 0.0442 0.0478
free energy = -0.612722339650E+02 energy without entropy= -0.602318805809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8472902E-02 (-0.3764186E-01)
number of electron 88.0000027 magnetization
augmentation part 1.6997043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2550
1.1218 1.1218 0.6938 0.6938 0.4201 0.4201 0.3028 0.3028 0.2148 0.2148
0.2047 0.1288 0.1288 0.0757 0.0606 0.0606 0.0648 0.0275 0.0346 0.0346
0.0556 0.0556 0.0502 0.0502 0.0442 0.0478
free energy = -0.612637610632E+02 energy without entropy= -0.601523437844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1247053E-01 (-0.6951481E-02)
number of electron 88.0000025 magnetization
augmentation part 1.8382637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
1.1447 1.1447 0.6953 0.6953 0.4338 0.4338 0.3656 0.3656 0.2143 0.2143
0.2058 0.1338 0.1338 0.1285 0.0787 0.0678 0.0607 0.0607 0.0275 0.0346
0.0346 0.0563 0.0563 0.0502 0.0502 0.0443 0.0473
free energy = -0.612512905306E+02 energy without entropy= -0.601383458694E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1226557E-01 (-0.5981783E-02)
number of electron 88.0000029 magnetization
augmentation part 1.7952379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2782
1.1773 1.1773 0.8626 0.8626 0.5636 0.5636 0.3647 0.3647 0.2139 0.2139
0.2109 0.2109 0.1314 0.1314 0.0797 0.0731 0.0607 0.0607 0.0656 0.0275
0.0346 0.0346 0.0561 0.0561 0.0502 0.0502 0.0443 0.0470
free energy = -0.612635561039E+02 energy without entropy= -0.601397663501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2089912E-01 (-0.1809684E-01)
number of electron 88.0000031 magnetization
augmentation part 1.6951303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
1.3663 1.3663 0.9091 0.9091 0.5809 0.5809 0.3817 0.3817 0.2145 0.2145
0.2093 0.2093 0.1843 0.1307 0.1307 0.0773 0.0669 0.0607 0.0607 0.0275
0.0346 0.0346 0.0619 0.0560 0.0560 0.0502 0.0502 0.0443 0.0472
free energy = -0.612844552198E+02 energy without entropy= -0.601912355268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2198297E-01 (-0.3193891E-01)
number of electron 88.0000024 magnetization
augmentation part 1.5685403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
1.4247 1.4247 0.9455 0.9455 0.5961 0.5961 0.3856 0.3856 0.2145 0.2145
0.2236 0.2236 0.2046 0.1305 0.1305 0.0771 0.0275 0.0346 0.0346 0.0607
0.0607 0.0670 0.0614 0.0614 0.0556 0.0556 0.0502 0.0502 0.0443 0.0473
free energy = -0.613064381870E+02 energy without entropy= -0.601646716399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6220692E-01 (-0.1802736E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7549688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.5016 1.5016 1.0074 1.0074 0.5924 0.5924 0.3887 0.3382 0.3382 0.2142
0.2142 0.2236 0.2236 0.1403 0.1357 0.1357 0.0777 0.0275 0.0346 0.0346
0.0607 0.0607 0.0683 0.0663 0.0502 0.0502 0.0560 0.0560 0.0563 0.0443
0.0472
free energy = -0.612442312690E+02 energy without entropy= -0.601661664702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1493934E-02 (-0.2481880E-01)
number of electron 88.0000027 magnetization
augmentation part 2.0228516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3052
1.5275 1.5275 1.0525 1.0525 0.5954 0.5954 0.4123 0.4123 0.3060 0.3060
0.2144 0.2144 0.1861 0.1861 0.1337 0.1294 0.1294 0.0773 0.0275 0.0346
0.0346 0.0607 0.0607 0.0667 0.0648 0.0502 0.0502 0.0560 0.0560 0.0562
0.0443 0.0472
free energy = -0.612427373354E+02 energy without entropy= -0.602314756512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2857027E-01 (-0.1285446E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7936372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
1.9138 1.2411 1.0640 1.0640 0.6030 0.6030 0.4539 0.4539 0.3200 0.3200
0.2142 0.2142 0.1987 0.1987 0.1536 0.1317 0.1317 0.0775 0.0275 0.0346
0.0346 0.0607 0.0607 0.0664 0.0664 0.0613 0.0561 0.0561 0.0502 0.0502
0.0443 0.0472 0.0544
free energy = -0.612713076046E+02 energy without entropy= -0.601799448126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4384086E-02 (-0.3814831E-02)
number of electron 88.0000021 magnetization
augmentation part 1.6883378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.9573 1.2308 1.0651 1.0651 0.6016 0.6016 0.4721 0.4721 0.3357 0.3357
0.2142 0.2142 0.1993 0.1993 0.1633 0.1314 0.1314 0.0275 0.0776 0.0346
0.0346 0.0606 0.0606 0.0666 0.0443 0.0502 0.0502 0.0472 0.0644 0.0574
0.0574 0.0554 0.0554 0.0588
free energy = -0.612669235191E+02 energy without entropy= -0.601403175708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3054455E-01 (-0.3247724E-02)
number of electron 88.0000023 magnetization
augmentation part 1.8491780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
2.1942 1.0778 1.0778 1.1008 0.6296 0.6296 0.5395 0.5395 0.3503 0.3503
0.2143 0.2143 0.2117 0.2117 0.1694 0.1391 0.1391 0.1268 0.1006 0.0770
0.0275 0.0346 0.0346 0.0607 0.0607 0.0670 0.0651 0.0443 0.0502 0.0502
0.0472 0.0560 0.0560 0.0575 0.0538
free energy = -0.612363789647E+02 energy without entropy= -0.601593993634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1983985E-01 (-0.2413435E-02)
number of electron 88.0000022 magnetization
augmentation part 1.7611509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3082
2.2451 1.0676 1.0676 1.0756 0.6262 0.6262 0.6052 0.6052 0.3572 0.3572
0.2143 0.2143 0.2213 0.2213 0.1678 0.1678 0.1310 0.1310 0.0992 0.0275
0.0770 0.0346 0.0346 0.0607 0.0607 0.0672 0.0649 0.0588 0.0561 0.0561
0.0502 0.0502 0.0443 0.0472 0.0539 0.0505
free energy = -0.612562188172E+02 energy without entropy= -0.601603981506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 38) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1082100E-01 (-0.1448129E-02)
number of electron 88.0000024 magnetization
augmentation part 1.8064477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
2.3432 1.0393 1.0393 1.0264 0.7600 0.7600 0.5971 0.5971 0.3719 0.3719
0.2545 0.2545 0.2143 0.2143 0.1883 0.1883 0.1530 0.1312 0.1312 0.0825
0.0763 0.0275 0.0346 0.0346 0.0607 0.0607 0.0666 0.0663 0.0443 0.0502
0.0502 0.0472 0.0561 0.0561 0.0583 0.0566 0.0510
free energy = -0.612453978158E+02 energy without entropy= -0.601632645052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6462637E-02 (-0.4594124E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8177382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
2.3632 1.0617 1.0617 1.0307 0.8005 0.8005 0.5857 0.5857 0.3807 0.3807
0.2142 0.2142 0.2413 0.2413 0.2205 0.2205 0.1638 0.1356 0.1356 0.1313
0.0858 0.0766 0.0275 0.0346 0.0346 0.0607 0.0607 0.0670 0.0654 0.0443
0.0502 0.0502 0.0472 0.0561 0.0561 0.0584 0.0570 0.0517
free energy = -0.612518604529E+02 energy without entropy= -0.601750584143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 40) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2813979E-02 (-0.2534945E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8118901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3330
2.4616 1.0602 1.0602 1.0078 1.0078 0.9195 0.5839 0.5839 0.5020 0.5020
0.3472 0.3472 0.2143 0.2143 0.2123 0.2123 0.2057 0.1509 0.1509 0.1309
0.1309 0.0842 0.0765 0.0275 0.0346 0.0346 0.0607 0.0607 0.0670 0.0656
0.0443 0.0502 0.0502 0.0472 0.0561 0.0561 0.0585 0.0569 0.0516
free energy = -0.612546744315E+02 energy without entropy= -0.601689431533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5966012E-03 (-0.1204217E-03)
number of electron 88.0000024 magnetization
augmentation part 1.8273210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
2.5020 1.0489 1.0489 1.0777 1.0777 0.8663 0.5954 0.5954 0.6233 0.6233
0.3563 0.3563 0.2143 0.2143 0.2593 0.2593 0.2093 0.2093 0.1562 0.1474
0.1312 0.1312 0.0844 0.0765 0.0275 0.0346 0.0346 0.0607 0.0607 0.0670
0.0656 0.0443 0.0502 0.0502 0.0472 0.0561 0.0561 0.0584 0.0569 0.0516
free energy = -0.612552710327E+02 energy without entropy= -0.601739724337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 42) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1612569E-02 (-0.3189834E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8638543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
2.5076 1.2304 1.2304 1.0325 1.0325 0.9021 0.6090 0.6090 0.6086 0.6086
0.3700 0.3700 0.3563 0.3563 0.2143 0.2143 0.2285 0.2073 0.2073 0.1503
0.1503 0.1312 0.1312 0.0844 0.0765 0.0275 0.0346 0.0346 0.0607 0.0607
0.0670 0.0656 0.0443 0.0502 0.0502 0.0472 0.0561 0.0561 0.0584 0.0569
0.0516
free energy = -0.612536584638E+02 energy without entropy= -0.601773620578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 43) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3420376E-02 (-0.3437489E-04)
number of electron 88.0000025 magnetization
augmentation part 1.8549988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
2.5027 1.2691 1.2691 1.0351 1.0351 0.8412 0.7008 0.7008 0.5880 0.5880
0.4988 0.4988 0.3603 0.3603 0.2143 0.2143 0.2519 0.2519 0.2078 0.2078
0.1541 0.1478 0.1312 0.1312 0.0844 0.0765 0.0275 0.0346 0.0346 0.0607
0.0607 0.0670 0.0656 0.0443 0.0502 0.0502 0.0472 0.0561 0.0561 0.0584
0.0569 0.0516
free energy = -0.612570788401E+02 energy without entropy= -0.601770866561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3080135E-03 (-0.1312814E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8673920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
2.4850 1.3767 1.3767 1.0388 1.0388 0.9703 0.7393 0.7393 0.5853 0.5853
0.5310 0.5310 0.3565 0.3565 0.2143 0.2143 0.2666 0.2666 0.2078 0.2078
0.2167 0.1539 0.1476 0.1312 0.1312 0.0844 0.0765 0.0275 0.0346 0.0346
0.0607 0.0607 0.0670 0.0656 0.0443 0.0502 0.0502 0.0472 0.0561 0.0561
0.0584 0.0569 0.0516
free energy = -0.612567708267E+02 energy without entropy= -0.601799188743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 45) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4290523E-03 (-0.4805781E-04)
number of electron 88.0000025 magnetization
augmentation part 1.8725491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3876
2.4715 1.7001 1.7001 1.0485 1.0485 0.9932 0.7794 0.7794 0.5879 0.5879
0.5410 0.5410 0.3580 0.3580 0.3422 0.3422 0.2143 0.2143 0.2431 0.2431
0.2073 0.2073 0.1540 0.1476 0.1312 0.1312 0.0844 0.0765 0.0275 0.0346
0.0346 0.0607 0.0607 0.0670 0.0656 0.0443 0.0502 0.0502 0.0472 0.0561
0.0561 0.0584 0.0569 0.0516
free energy = -0.612571998789E+02 energy without entropy= -0.601848390912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 46) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3601366E-03 (-0.3321981E-05)
number of electron 88.0000025 magnetization
augmentation part 1.8724302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3853
2.4427 1.5233 1.5233 1.1020 1.1020 1.1564 1.1564 0.5589 0.5589 0.4824
0.4824 0.3949 0.3761 0.3761 0.2483 0.2483 0.2333 0.1466 0.1375 0.0951
0.0951 0.0147 0.0170 0.0367 0.0367 0.0299 0.0777 0.0777 0.0610 0.0610
0.0427 0.0464 0.0675 0.0526 0.0526 0.0580 0.0580 0.0571 0.0628 0.0618
free energy = -0.612575600156E+02 energy without entropy= -0.601854047170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 47) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1553002E-03 (-0.2504196E-05)
number of electron 88.0000025 magnetization
augmentation part 1.8785344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
2.3600 2.1198 1.1577 1.1577 1.1188 1.1079 1.1079 0.6552 0.6552 0.4527
0.4527 0.4692 0.4692 0.3789 0.3367 0.2491 0.2491 0.2342 0.1481 0.1455
0.1350 0.0131 0.0171 0.0883 0.0300 0.0324 0.0756 0.0756 0.0601 0.0601
0.0425 0.0464 0.0591 0.0591 0.0523 0.0523 0.0625 0.0612 0.0558 0.0585
0.0517
free energy = -0.612577153158E+02 energy without entropy= -0.601874560303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 48) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.7997384E-05 (-0.5628834E-05)
number of electron 88.0000025 magnetization
augmentation part 1.8785344 magnetization
free energy = -0.612577073184E+02 energy without entropy= -0.601888455974E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0412 2 -94.5795 3 -62.8569 4 -62.0413 5 -62.9509
6 -62.2025 7 -61.9875 8 -62.0548 9 -62.0102 10 -60.2845
11 -80.2403 12 -80.0906 13 -79.9089 14 -79.9561 15 -43.3182
16 -41.7797 17 -41.4131 18 -41.6376 19 -43.1634 20 -42.0233
21 -41.5933 22 -42.6476 23 -43.1175 24 -41.6479 25 -43.3528
26 -42.7122 27 -44.3960 28 -41.4875 29 -41.3729 30 -41.8245
31 -41.4380 32 -41.5206 33 -41.4452 34 -41.6005 35 -41.8832
36 -44.3980 37 -44.9297 38 -43.2564
E-fermi : -5.7495 XC(G=0): -2.0100 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0550 2.00000
2 -20.6871 2.00000
3 -20.6198 2.00000
4 -20.6115 2.00000
5 -16.2951 2.00000
6 -16.2841 2.00000
7 -16.2622 2.00000
8 -15.9090 2.00000
9 -15.7997 2.00000
10 -15.3407 2.00000
11 -14.6443 2.00000
12 -14.4743 2.00000
13 -14.1835 2.00000
14 -12.6851 2.00000
15 -11.4601 2.00000
16 -9.3843 2.00000
17 -8.1769 2.00000
18 -8.0266 2.00000
19 -8.0258 2.00000
20 -8.0001 2.00000
21 -7.9780 2.00000
22 -7.9535 2.00000
23 -6.5935 2.00000
24 -6.3248 2.00037
25 -6.1558 2.01442
26 -6.0822 2.04031
27 -6.0748 2.04369
28 -5.9232 2.01108
29 -5.8779 1.87599
30 -5.8663 1.82566
31 -5.8454 1.71707
32 -5.8428 1.70249
33 -5.8379 1.67335
34 -5.8290 1.61771
35 -5.8194 1.55352
36 -5.8134 1.51177
37 -5.8124 1.50397
38 -5.8073 1.46737
39 -5.7882 1.32101
40 -5.7848 1.29381
41 -5.7778 1.23713
42 -5.7717 1.18652
43 -5.7653 1.13341
44 -5.7619 1.10442
45 -5.7469 0.97778
46 -5.7406 0.92496
47 -5.7367 0.89209
48 -5.7250 0.79420
49 -5.7114 0.68416
50 -5.6996 0.59182
51 -5.6895 0.51692
52 -5.6893 0.51521
53 -5.6771 0.42943
54 -5.6736 0.40615
55 -5.6724 0.39851
56 -5.6692 0.37741
57 -5.6622 0.33385
58 -5.6599 0.31972
59 -5.6215 0.12560
60 -5.6053 0.06599
61 -5.5896 0.02007
62 -5.5667 -0.02744
63 -5.5487 -0.05102
64 -5.4938 -0.07010
65 -5.4497 -0.05539
66 -5.2856 -0.00500
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.885 0.000 0.000 0.000 0.001 0.001 0.000
27.885 38.923 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.517 0.189 -0.019 -0.015 0.001 0.003 0.005 0.000
0.189 0.024 0.005 -0.002 -0.002 0.001 0.001 -0.000
-0.019 0.005 0.494 -0.030 -0.032 0.030 -0.002 -0.001
-0.015 -0.002 -0.030 0.427 -0.027 -0.002 0.027 -0.002
0.001 -0.002 -0.032 -0.027 0.511 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -145.96151 -48.91268 -230.50603 -182.08571 -172.43855 -9.53252
Hartree 818.03213 894.18076 721.01545 -119.63636 -88.74308 -15.89942
E(xc) -296.09933 -296.51150 -296.52589 -0.73007 -0.65468 0.16441
Local -1544.29323 -1718.38583 -1368.94440 295.93002 268.32216 21.27391
n-local -22.44823 -13.50210 -17.41639 2.78672 2.78766 -2.52503
augment 11.66749 11.27634 11.51279 0.32234 0.55151 0.90574
Kinetic 1156.93958 1146.60191 1157.29870 7.26498 -7.59831 8.91023
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2568003 -19.3467981 -17.6594664 3.8519156 2.2267027 3.2973156
in kB -5.2618741 -6.2620205 -5.7158781 1.2467580 0.7207217 1.0672494
external PRESSURE = -5.7465909 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.250E+01 -.784E+00 0.148E+02 -.257E+01 0.632E+00 -.150E+02 0.869E-01 0.213E+00 0.333E+00 0.646E-02 -.366E-03 -.317E-03
0.129E+02 -.569E+02 0.586E+02 -.131E+02 0.529E+02 -.554E+02 0.539E+00 0.367E+01 -.252E+01 -.686E-02 0.137E-01 -.139E-01
-.249E+01 0.249E+02 0.464E+01 0.277E+01 -.268E+02 -.454E+01 -.360E+00 0.228E+01 -.115E+00 0.403E-02 -.241E-02 0.518E-02
0.197E+02 -.167E+02 0.754E+01 -.297E+02 0.299E+02 -.126E+02 0.101E+02 -.134E+02 0.509E+01 0.115E-02 0.179E-02 -.264E-03
-.103E+02 0.113E+01 0.466E+01 0.116E+02 -.133E+01 -.430E+01 -.182E+01 0.422E+00 -.475E+00 0.759E-02 -.501E-02 0.188E-03
0.171E+02 -.228E+02 0.143E+02 -.219E+02 0.341E+02 -.240E+02 0.502E+01 -.125E+02 0.107E+02 0.124E-01 0.112E-02 0.133E-01
0.167E+02 -.134E+02 0.174E+02 -.321E+02 0.186E+02 -.253E+02 0.150E+02 -.493E+01 0.750E+01 -.531E-02 -.803E-02 0.666E-02
0.235E+01 -.491E+00 0.257E+02 0.783E+00 0.646E+01 -.397E+02 -.342E+01 -.640E+01 0.156E+02 0.447E-03 -.414E-02 -.678E-02
-.185E+02 0.290E+01 -.463E+01 0.338E+02 -.389E+01 -.392E+01 -.154E+02 0.103E+01 0.859E+01 0.250E-02 0.323E-03 -.335E-02
0.150E+02 0.389E+02 -.465E+02 -.157E+02 -.432E+02 0.513E+02 0.108E+01 0.446E+01 -.531E+01 -.545E-02 -.439E-02 0.665E-02
-.485E+02 -.163E+02 0.419E+02 0.575E+02 0.120E+02 -.500E+02 -.126E+02 0.568E+01 0.116E+02 -.159E-01 0.116E-02 0.150E-02
-.697E+01 0.584E+02 -.344E+02 0.730E+01 -.592E+02 0.346E+02 -.245E+00 0.113E+01 -.453E+00 -.536E-02 0.261E-01 -.186E-01
0.864E+00 -.265E+01 0.541E+00 -.276E+01 0.343E+01 0.998E+00 0.252E+01 -.931E+00 -.198E+01 0.773E-03 0.122E-01 0.119E-01
-.161E+00 -.137E+02 -.291E+02 0.309E+00 0.135E+02 0.290E+02 -.114E+00 0.184E+00 0.107E+00 -.534E-02 0.683E-02 -.102E-01
0.331E+02 -.166E+01 -.209E+02 -.375E+02 0.196E+01 0.234E+02 0.449E+01 -.339E+00 -.251E+01 0.479E-02 -.353E-03 -.286E-02
-.356E+01 -.263E+01 -.292E+01 0.347E+01 0.254E+01 0.290E+01 0.121E-01 0.217E-01 0.971E-02 -.292E-02 -.201E-02 -.203E-02
0.137E+01 0.150E+01 -.776E+00 -.141E+01 -.152E+01 0.779E+00 0.892E-02 0.148E-01 0.221E-01 0.158E-02 -.300E-03 -.119E-02
-.286E+01 -.285E+00 -.389E+01 0.214E+01 0.766E+00 0.356E+01 -.664E-01 0.810E-01 -.529E-01 0.308E-02 -.637E-03 0.206E-02
0.205E+02 -.128E+02 -.377E+01 -.250E+02 0.152E+02 0.496E+01 0.414E+01 -.242E+01 -.109E+01 0.181E-02 -.309E-02 0.824E-03
0.200E+02 -.171E+02 -.251E+02 -.175E+02 0.158E+02 0.228E+02 0.752E+00 -.258E+00 -.910E+00 0.900E-02 -.495E-02 -.106E-01
-.213E+01 -.518E+01 -.253E+01 0.214E+01 0.515E+01 0.253E+01 -.141E-01 0.989E-02 -.596E-02 -.209E-02 -.169E-02 -.119E-02
0.910E+01 0.175E+02 -.302E+02 -.963E+01 -.186E+02 0.325E+02 0.866E+00 0.182E+01 -.375E+01 -.984E-03 -.219E-02 0.211E-02
-.165E+02 0.626E+00 0.551E+01 0.211E+02 -.303E+01 -.662E+01 -.422E+01 0.199E+01 0.100E+01 0.104E-02 -.342E-02 0.933E-03
0.577E+01 0.502E+01 -.150E+01 -.566E+01 -.496E+01 0.153E+01 -.414E-01 -.152E-01 -.209E-01 0.192E-02 0.343E-02 0.253E-02
-.310E+02 0.142E+02 -.185E+02 0.356E+02 -.162E+02 0.212E+02 -.423E+01 0.215E+01 -.269E+01 -.103E-01 0.277E-02 -.432E-02
-.736E+01 0.246E+02 -.206E+02 0.839E+01 -.269E+02 0.225E+02 -.143E+01 0.331E+01 -.282E+01 0.399E-02 0.622E-03 0.436E-02
0.109E+02 -.216E+01 0.107E+02 -.158E+02 0.297E+01 -.115E+02 0.307E+01 -.379E+00 0.728E+00 0.346E-02 -.841E-03 -.109E-03
0.494E+00 -.339E+01 0.439E+01 -.448E+00 0.298E+01 -.407E+01 0.153E-01 -.495E-01 0.413E-01 -.165E-02 -.211E-02 0.178E-02
0.999E+00 0.419E+00 0.158E+01 -.101E+01 -.402E+00 -.158E+01 0.385E-02 0.737E-02 0.128E-01 -.248E-02 0.251E-04 0.522E-03
-.411E+00 -.717E+01 -.346E+01 0.922E+00 0.637E+01 0.357E+01 0.604E-01 -.101E+00 -.416E-01 0.934E-03 0.169E-02 0.129E-02
0.441E+01 0.940E+00 0.286E+00 -.429E+01 -.858E+00 -.257E+00 0.377E-01 0.112E-01 -.144E-01 0.267E-03 0.538E-03 0.167E-02
-.178E+01 -.113E+01 0.488E+01 0.192E+01 0.881E+00 -.460E+01 0.130E-01 -.191E-01 0.277E-01 0.171E-02 0.306E-03 0.224E-02
-.134E+01 -.104E+01 0.454E+01 0.134E+01 0.965E+00 -.442E+01 -.118E-01 0.718E-02 0.330E-01 0.147E-02 0.585E-04 -.239E-02
0.397E+01 -.326E+01 -.245E+01 -.392E+01 0.324E+01 0.233E+01 0.256E-02 -.828E-02 -.317E-01 0.370E-02 -.962E-03 -.419E-03
-.203E+01 -.543E+01 0.507E+01 0.195E+01 0.552E+01 -.513E+01 -.392E-01 0.225E-01 -.733E-01 0.550E-03 0.199E-02 0.277E-02
-.105E+02 0.629E-01 -.102E+02 0.130E+02 -.142E+01 0.127E+02 -.182E+01 0.959E+00 -.214E+01 0.493E-02 -.303E-02 0.777E-03
-.822E+01 -.555E+01 0.114E+02 0.104E+02 0.622E+01 -.130E+02 -.134E+01 -.649E+00 0.155E+01 0.389E-02 -.130E-02 0.111E-03
-.208E+02 0.301E+02 -.113E+02 0.236E+02 -.339E+02 0.128E+02 -.295E+01 0.394E+01 -.155E+01 -.103E-02 0.266E-02 -.102E-02
-----------------------------------------------------------------------------------------------
0.228E+01 0.886E+01 -.343E+02 0.178E-13 -.213E-13 -.142E-13 -.228E+01 -.890E+01 0.344E+02 0.178E-01 0.261E-01 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.025623 0.061283 0.109829
20.84985 3.20920 6.88314 0.299836 -0.327571 0.687584
8.31947 2.09308 10.58999 -0.084361 0.328353 -0.015559
21.92137 7.86534 1.22207 0.111074 -0.128930 0.046536
1.69476 14.73559 7.22686 -0.518017 0.216270 -0.116309
3.87790 12.12752 11.52666 0.288533 -1.114792 1.005992
14.92673 11.88783 9.14961 -0.419482 0.316404 -0.400199
0.90370 11.08732 5.89345 -0.289105 -0.438127 1.555703
11.69296 4.88139 3.08095 -0.080132 0.036820 0.045144
20.88153 1.95787 8.15286 0.426668 0.198920 -0.531622
15.57624 5.30140 13.07912 -3.640976 1.305152 3.535525
14.84208 2.99968 0.03788 0.073169 0.438747 -0.320885
9.12075 8.21212 12.37329 0.621369 -0.139435 -0.428396
7.05645 10.98247 15.59516 0.028089 0.042323 -0.008145
10.69618 4.95734 3.64140 0.089205 -0.039742 -0.071870
9.89325 13.81154 1.04326 -0.078581 -0.075911 -0.013276
6.03670 3.78724 2.17364 -0.031571 -0.006405 0.024141
2.42340 3.72521 10.15446 -0.782416 0.561692 -0.379555
7.77525 4.43356 10.78137 -0.369257 0.002012 0.100171
14.52133 5.75888 14.18646 3.226554 -1.476733 -3.255609
16.70097 9.47717 14.67514 -0.008729 -0.021064 -0.009506
0.65814 10.56518 6.96858 0.326297 0.766238 -1.447918
8.42244 4.07312 10.61979 0.418565 -0.423175 -0.111559
5.22745 7.69462 13.57225 0.062970 0.049752 0.003162
15.81014 11.45227 9.70339 0.386501 0.119081 0.023787
4.25297 11.25489 12.26091 -0.392684 1.027099 -0.839399
11.69586 7.30088 11.79079 -1.868749 0.430662 -0.014589
15.14585 14.51342 7.19941 0.058864 -0.454308 0.361546
17.89574 8.94747 6.57037 -0.011039 0.024018 0.019543
0.41646 5.02655 9.18612 0.572005 -0.897132 0.072518
0.52075 9.67923 12.03001 0.158140 0.093413 0.016669
7.04230 13.60781 8.98183 0.152597 -0.263613 0.309311
2.29355 2.02250 3.78613 -0.007472 -0.069432 0.143976
2.34034 12.62579 0.43541 0.054987 -0.030823 -0.154189
8.18423 11.07214 10.65206 -0.122849 0.113254 -0.130843
13.03466 6.92120 12.60420 0.634240 -0.403215 0.349285
12.50462 7.20079 11.98257 0.804380 0.017317 -0.065262
0.57831 6.98855 1.56733 -0.114244 0.161598 -0.095731
-----------------------------------------------------------------------------------
total drift: 0.024423 -0.009748 -0.007729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.2577073184 eV
energy without entropy= -60.1888455974 energy(sigma->0) = -60.90142008
d Force =-0.1897552E+01[-0.175E+01,-0.205E+01] d Energy =-0.1886870E+01-0.107E-01
d Force = 0.3839788E+02[ 0.367E+02, 0.401E+02] d Ewald = 0.3828458E+02 0.113E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.347E+01 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 43.9039
eigenvalue spectrum of G is397.4406 64.0856 8.4686 6.3581 2.7037 1.0547 1.0547 0.6799 0.4921 0.4921
0.1129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8941583E-01 (-0.3275921E+00)
number of electron 88.0000031 magnetization
augmentation part 1.8672608 magnetization
free energy = -0.611682994903E+02 energy without entropy= -0.601067909716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1182829E+01 (-0.2630989E+00)
number of electron 88.0000030 magnetization
augmentation part 1.9074590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0271
0.0271
free energy = -0.623511284081E+02 energy without entropy= -0.615831716521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9432803E+00 (-0.2260020E+00)
number of electron 88.0000037 magnetization
augmentation part 2.3574193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0317
0.0419 0.0216
free energy = -0.614078480645E+02 energy without entropy= -0.605686314860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2855994E+00 (-0.1283113E+00)
number of electron 88.0000033 magnetization
augmentation part 1.9279224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0301
0.0476 0.0239 0.0190
free energy = -0.611222486603E+02 energy without entropy= -0.600976498813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4424182E-01 (-0.3857573E-01)
number of electron 88.0000031 magnetization
augmentation part 1.7383450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0458
0.1008 0.0467 0.0212 0.0145
free energy = -0.611664904789E+02 energy without entropy= -0.600755171753E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5131610E-01 (-0.3548591E-01)
number of electron 88.0000029 magnetization
augmentation part 2.1392598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0869
0.3204 0.0526 0.0263 0.0217 0.0137
free energy = -0.612178065744E+02 energy without entropy= -0.602745175124E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1461603E-01 (-0.2964912E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8772467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1089
0.4931 0.0570 0.0460 0.0219 0.0219 0.0136
free energy = -0.612031905457E+02 energy without entropy= -0.600917073663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4189709E-01 (-0.2615112E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8872874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1074
0.5343 0.0762 0.0500 0.0347 0.0215 0.0215 0.0136
free energy = -0.611612934589E+02 energy without entropy= -0.601044208739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1128465E-01 (-0.1056527E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8934787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1197
0.5681 0.2062 0.0527 0.0452 0.0136 0.0215 0.0215 0.0288
free energy = -0.611725781057E+02 energy without entropy= -0.601143336928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5057332E-02 (-0.7505777E-02)
number of electron 88.0000030 magnetization
augmentation part 1.8843476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1270
0.6100 0.3102 0.0524 0.0484 0.0397 0.0136 0.0214 0.0214 0.0263
free energy = -0.611776354380E+02 energy without entropy= -0.601188358817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5879250E-02 (-0.8207791E-02)
number of electron 88.0000031 magnetization
augmentation part 1.9091084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
0.6591 0.4576 0.0911 0.0571 0.0465 0.0136 0.0331 0.0214 0.0214 0.0264
free energy = -0.611717561881E+02 energy without entropy= -0.601315026816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8491542E-03 (-0.2151682E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8761724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1527
0.6693 0.5798 0.1532 0.0668 0.0522 0.0444 0.0136 0.0322 0.0214 0.0214
0.0259
free energy = -0.611726053423E+02 energy without entropy= -0.600984789721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5547972E-03 (-0.1982564E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8932807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
0.6958 0.6958 0.2332 0.0853 0.0518 0.0518 0.0429 0.0136 0.0214 0.0214
0.0321 0.0261
free energy = -0.611720505451E+02 energy without entropy= -0.601032691805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3889716E-03 (-0.6449583E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8863159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1845
0.8015 0.8015 0.3594 0.1159 0.0622 0.0566 0.0459 0.0413 0.0136 0.0214
0.0214 0.0320 0.0260
free energy = -0.611716615735E+02 energy without entropy= -0.601026457904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3398028E-03 (-0.4932486E-03)
number of electron 88.0000031 magnetization
augmentation part 1.8833623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.9337 0.9337 0.4172 0.1329 0.0730 0.0579 0.0520 0.0450 0.0136 0.0214
0.0214 0.0260 0.0320 0.0388
free energy = -0.611720013763E+02 energy without entropy= -0.600895978435E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6039589E-03 (-0.4961686E-03)
number of electron 88.0000031 magnetization
augmentation part 1.8805793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2133
1.0511 1.0511 0.4615 0.1628 0.1104 0.0663 0.0541 0.0136 0.0481 0.0214
0.0214 0.0260 0.0424 0.0320 0.0379
free energy = -0.611713974174E+02 energy without entropy= -0.601085530877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4525325E-03 (-0.4082191E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8860824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
1.2044 1.2044 0.5181 0.2335 0.1253 0.0703 0.0572 0.0534 0.0136 0.0214
0.0214 0.0463 0.0422 0.0260 0.0320 0.0364
free energy = -0.611718499499E+02 energy without entropy= -0.601007605553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5248494E-03 (-0.2263081E-03)
number of electron 88.0000031 magnetization
augmentation part 1.8768971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.2518 1.2518 0.5444 0.2586 0.1228 0.1010 0.0711 0.0540 0.0540 0.0136
0.0214 0.0214 0.0260 0.0446 0.0415 0.0320 0.0361
free energy = -0.611713251005E+02 energy without entropy= -0.600960956657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1690208E-03 (-0.1289321E-03)
number of electron 88.0000031 magnetization
augmentation part 1.8829295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2392
1.4258 1.0954 0.6461 0.3576 0.1859 0.1268 0.0724 0.0555 0.0555 0.0136
0.0214 0.0214 0.0260 0.0482 0.0437 0.0419 0.0320 0.0359
free energy = -0.611714941213E+02 energy without entropy= -0.601023491408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1323022E-03 (-0.9724214E-04)
number of electron 88.0000031 magnetization
augmentation part 1.8806139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2492
1.7373 0.8499 0.8499 0.4260 0.2043 0.1289 0.0778 0.0645 0.0136 0.0214
0.0214 0.0589 0.0508 0.0508 0.0260 0.0320 0.0438 0.0411 0.0359
free energy = -0.611716264236E+02 energy without entropy= -0.601004530561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1477295E-03 (-0.7957692E-04)
number of electron 88.0000031 magnetization
augmentation part 1.8836590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
2.0098 0.8878 0.8878 0.4676 0.2162 0.1634 0.1194 0.0719 0.0629 0.0136
0.0214 0.0214 0.0533 0.0533 0.0260 0.0320 0.0454 0.0428 0.0407 0.0359
free energy = -0.611714786941E+02 energy without entropy= -0.601025628316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 22) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4739507E-04 (-0.3749188E-04)
number of electron 88.0000031 magnetization
augmentation part 1.8842944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
2.1536 0.8962 0.8962 0.4805 0.2135 0.2135 0.1240 0.0873 0.0735 0.0136
0.0214 0.0214 0.0598 0.0535 0.0535 0.0260 0.0320 0.0460 0.0433 0.0408
0.0359
free energy = -0.611715260891E+02 energy without entropy= -0.601008993879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 23) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1346181E-05 (-0.1898119E-04)
number of electron 88.0000031 magnetization
augmentation part 1.8841442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2805
2.3364 0.9150 0.9150 0.5596 0.3698 0.2263 0.1488 0.1177 0.0730 0.0136
0.0214 0.0214 0.0650 0.0260 0.0579 0.0529 0.0529 0.0320 0.0456 0.0431
0.0408 0.0359
free energy = -0.611715247430E+02 energy without entropy= -0.601009599790E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 24) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1437643E-04 (-0.6741035E-05)
number of electron 88.0000031 magnetization
augmentation part 1.8840689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2765
2.3570 0.9276 0.9276 0.5709 0.3723 0.2280 0.1601 0.1215 0.1171 0.0722
0.0136 0.0214 0.0214 0.0642 0.0260 0.0561 0.0530 0.0530 0.0320 0.0456
0.0432 0.0408 0.0359
free energy = -0.611715391194E+02 energy without entropy= -0.601010548737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 25) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1261628E-04 (-0.5219001E-05)
number of electron 88.0000031 magnetization
augmentation part 1.8840634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
2.3948 0.9802 0.9802 0.6063 0.4228 0.4228 0.2234 0.1464 0.1177 0.0725
0.0136 0.0214 0.0214 0.0260 0.0650 0.0573 0.0573 0.0526 0.0526 0.0320
0.0359 0.0456 0.0431 0.0408
free energy = -0.611715517357E+02 energy without entropy= -0.601008878996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 26) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7296490E-05 (-0.2348288E-05)
number of electron 88.0000031 magnetization
augmentation part 1.8840634 magnetization
free energy = -0.611715590322E+02 energy without entropy= -0.601009742387E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0436 2 -94.5673 3 -62.8591 4 -62.0440 5 -62.9541
6 -62.1978 7 -61.9917 8 -62.0657 9 -62.0141 10 -60.2713
11 -80.2395 12 -80.0885 13 -79.9135 14 -79.9579 15 -43.3085
16 -41.7827 17 -41.4156 18 -41.6441 19 -43.1142 20 -42.0295
21 -41.5956 22 -42.6179 23 -43.0692 24 -41.6502 25 -43.3491
26 -42.7397 27 -44.3391 28 -41.4929 29 -41.3746 30 -41.8270
31 -41.4412 32 -41.5180 33 -41.4458 34 -41.6004 35 -41.8815
36 -44.3632 37 -44.8515 38 -43.2516
E-fermi : -5.7508 XC(G=0): -2.0188 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0490 2.00000
2 -20.6865 2.00000
3 -20.6214 2.00000
4 -20.6143 2.00000
5 -16.2892 2.00000
6 -16.2839 2.00000
7 -16.2595 2.00000
8 -15.9292 2.00000
9 -15.7782 2.00000
10 -15.3506 2.00000
11 -14.6303 2.00000
12 -14.4092 2.00000
13 -14.1873 2.00000
14 -12.6867 2.00000
15 -11.4324 2.00000
16 -9.3701 2.00000
17 -8.1643 2.00000
18 -8.0280 2.00000
19 -8.0274 2.00000
20 -8.0029 2.00000
21 -7.9804 2.00000
22 -7.9565 2.00000
23 -6.5772 2.00000
24 -6.3152 2.00049
25 -6.1540 2.01517
26 -6.0814 2.04128
27 -6.0774 2.04311
28 -5.9225 2.00706
29 -5.8794 1.87685
30 -5.8683 1.82870
31 -5.8457 1.71159
32 -5.8443 1.70324
33 -5.8395 1.67476
34 -5.8305 1.61830
35 -5.8213 1.55759
36 -5.8145 1.50993
37 -5.8135 1.50266
38 -5.8088 1.46840
39 -5.7884 1.31153
40 -5.7864 1.29595
41 -5.7791 1.23692
42 -5.7730 1.18622
43 -5.7664 1.13179
44 -5.7634 1.10607
45 -5.7482 0.97808
46 -5.7415 0.92132
47 -5.7374 0.88675
48 -5.7259 0.79093
49 -5.7135 0.69002
50 -5.7008 0.59079
51 -5.6910 0.51807
52 -5.6906 0.51521
53 -5.6784 0.42949
54 -5.6749 0.40616
55 -5.6738 0.39841
56 -5.6705 0.37737
57 -5.6635 0.33321
58 -5.6615 0.32146
59 -5.6242 0.13118
60 -5.6069 0.06705
61 -5.5920 0.02305
62 -5.5708 -0.02286
63 -5.5505 -0.05055
64 -5.4975 -0.07041
65 -5.4531 -0.05630
66 -5.2968 -0.00608
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.924 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.516 0.189 -0.019 -0.015 0.001 0.003 0.005 0.000
0.189 0.025 0.005 -0.002 -0.002 0.001 0.001 -0.000
-0.019 0.005 0.492 -0.030 -0.032 0.030 -0.002 -0.001
-0.015 -0.002 -0.030 0.425 -0.027 -0.002 0.027 -0.002
0.001 -0.002 -0.032 -0.027 0.510 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -147.08570 -51.96664 -228.82702 -181.91128 -172.25000 -9.57994
Hartree 817.64848 892.36374 721.58423 -119.52124 -88.41202 -16.06878
E(xc) -296.06148 -296.48093 -296.47838 -0.72969 -0.65482 0.16352
Local -1542.95546 -1713.38784 -1371.08346 295.76514 267.67461 21.40610
n-local -22.36498 -13.53056 -17.37846 2.79838 2.75789 -2.54185
augment 11.66519 11.30302 11.52327 0.32397 0.53130 0.90674
Kinetic 1156.89566 1146.79959 1157.24736 7.19237 -7.47238 9.03834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3519879 -18.9933234 -17.5061539 3.9176587 2.1745857 3.3241113
in kB -5.2926837 -6.1476105 -5.6662551 1.2680372 0.7038529 1.0759224
external PRESSURE = -5.7021831 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.248E+01 -.774E+00 0.148E+02 -.255E+01 0.622E+00 -.150E+02 0.860E-01 0.214E+00 0.333E+00 0.587E-02 -.114E-02 -.493E-03
0.131E+02 -.568E+02 0.594E+02 -.133E+02 0.527E+02 -.561E+02 0.495E+00 0.373E+01 -.273E+01 -.740E-02 0.792E-02 -.676E-02
-.253E+01 0.246E+02 0.462E+01 0.280E+01 -.265E+02 -.451E+01 -.356E+00 0.220E+01 -.123E+00 0.444E-02 -.133E-02 -.584E-03
0.197E+02 -.167E+02 0.755E+01 -.297E+02 0.299E+02 -.126E+02 0.101E+02 -.134E+02 0.509E+01 0.168E-02 -.223E-02 0.111E-01
-.104E+02 0.127E+01 0.468E+01 0.117E+02 -.150E+01 -.431E+01 -.182E+01 0.467E+00 -.470E+00 0.199E-02 0.317E-02 -.746E-02
0.171E+02 -.228E+02 0.144E+02 -.219E+02 0.342E+02 -.241E+02 0.501E+01 -.124E+02 0.107E+02 0.175E-01 0.535E-02 0.732E-02
0.167E+02 -.134E+02 0.174E+02 -.320E+02 0.187E+02 -.253E+02 0.150E+02 -.499E+01 0.753E+01 -.601E-02 -.473E-03 -.483E-02
0.238E+01 -.498E+00 0.255E+02 0.720E+00 0.640E+01 -.394E+02 -.340E+01 -.636E+01 0.155E+02 -.255E-02 -.140E-01 -.127E-01
-.185E+02 0.288E+01 -.463E+01 0.338E+02 -.389E+01 -.391E+01 -.154E+02 0.104E+01 0.860E+01 -.783E-03 -.264E-03 0.262E-02
0.149E+02 0.388E+02 -.472E+02 -.155E+02 -.430E+02 0.520E+02 0.106E+01 0.431E+01 -.525E+01 -.140E-01 0.890E-02 -.146E-02
-.483E+02 -.160E+02 0.415E+02 0.572E+02 0.117E+02 -.496E+02 -.125E+02 0.563E+01 0.115E+02 -.103E-01 -.681E-02 -.175E-02
-.698E+01 0.580E+02 -.341E+02 0.731E+01 -.587E+02 0.342E+02 -.249E+00 0.111E+01 -.435E+00 -.951E-02 0.119E-02 0.273E-02
0.691E+00 -.247E+01 0.581E+00 -.256E+01 0.324E+01 0.982E+00 0.247E+01 -.910E+00 -.199E+01 0.175E-02 0.484E-02 -.676E-02
-.103E+00 -.137E+02 -.291E+02 0.242E+00 0.136E+02 0.290E+02 -.110E+00 0.190E+00 0.109E+00 0.185E-02 0.673E-02 0.117E-02
0.330E+02 -.168E+01 -.209E+02 -.374E+02 0.198E+01 0.233E+02 0.448E+01 -.340E+00 -.250E+01 0.299E-02 -.111E-03 -.691E-03
-.356E+01 -.265E+01 -.292E+01 0.347E+01 0.255E+01 0.289E+01 0.120E-01 0.217E-01 0.954E-02 -.871E-03 0.622E-04 -.802E-03
0.137E+01 0.150E+01 -.776E+00 -.141E+01 -.152E+01 0.778E+00 0.888E-02 0.147E-01 0.221E-01 0.549E-03 -.465E-03 0.406E-03
-.281E+01 -.280E+00 -.386E+01 0.209E+01 0.762E+00 0.354E+01 -.650E-01 0.804E-01 -.520E-01 0.203E-02 0.570E-03 0.461E-03
0.204E+02 -.127E+02 -.375E+01 -.248E+02 0.150E+02 0.490E+01 0.410E+01 -.240E+01 -.108E+01 0.214E-02 -.421E-02 -.165E-02
0.198E+02 -.169E+02 -.250E+02 -.173E+02 0.157E+02 0.226E+02 0.741E+00 -.251E+00 -.898E+00 -.135E-02 -.165E-02 -.222E-03
-.213E+01 -.518E+01 -.253E+01 0.214E+01 0.515E+01 0.253E+01 -.141E-01 0.994E-02 -.595E-02 -.128E-02 -.339E-03 0.861E-03
0.902E+01 0.173E+02 -.301E+02 -.953E+01 -.183E+02 0.323E+02 0.851E+00 0.178E+01 -.371E+01 -.496E-03 -.181E-02 -.517E-02
-.164E+02 0.735E+00 0.550E+01 0.209E+02 -.307E+01 -.658E+01 -.418E+01 0.198E+01 0.990E+00 0.610E-03 -.584E-02 -.118E-02
0.579E+01 0.501E+01 -.151E+01 -.568E+01 -.495E+01 0.153E+01 -.415E-01 -.151E-01 -.209E-01 0.196E-02 0.369E-03 0.107E-02
-.309E+02 0.142E+02 -.185E+02 0.355E+02 -.162E+02 0.212E+02 -.422E+01 0.215E+01 -.269E+01 0.423E-03 -.129E-02 -.368E-03
-.738E+01 0.246E+02 -.207E+02 0.844E+01 -.270E+02 0.228E+02 -.143E+01 0.334E+01 -.286E+01 0.660E-02 -.352E-02 0.661E-02
0.107E+02 -.201E+01 0.107E+02 -.154E+02 0.277E+01 -.114E+02 0.298E+01 -.348E+00 0.706E+00 0.129E-03 -.694E-03 -.102E-02
0.503E+00 -.332E+01 0.434E+01 -.458E+00 0.293E+01 -.403E+01 0.150E-01 -.479E-01 0.401E-01 -.123E-02 0.209E-03 -.308E-03
0.100E+01 0.416E+00 0.158E+01 -.101E+01 -.399E+00 -.158E+01 0.384E-02 0.736E-02 0.127E-01 -.111E-02 -.540E-03 -.806E-03
-.352E+00 -.706E+01 -.338E+01 0.869E+00 0.627E+01 0.350E+01 0.623E-01 -.977E-01 -.384E-01 -.397E-03 0.266E-03 -.145E-02
0.441E+01 0.933E+00 0.284E+00 -.429E+01 -.851E+00 -.255E+00 0.378E-01 0.113E-01 -.143E-01 -.373E-03 -.521E-03 0.153E-02
-.179E+01 -.110E+01 0.488E+01 0.192E+01 0.861E+00 -.460E+01 0.128E-01 -.179E-01 0.275E-01 0.384E-02 0.341E-03 0.121E-02
-.134E+01 -.104E+01 0.454E+01 0.134E+01 0.959E+00 -.443E+01 -.118E-01 0.700E-02 0.331E-01 0.644E-03 0.140E-02 -.285E-02
0.395E+01 -.326E+01 -.243E+01 -.390E+01 0.323E+01 0.231E+01 0.260E-02 -.822E-02 -.314E-01 0.172E-02 0.838E-03 0.230E-02
-.203E+01 -.547E+01 0.509E+01 0.195E+01 0.555E+01 -.514E+01 -.387E-01 0.213E-01 -.725E-01 0.129E-02 0.117E-02 -.112E-02
-.103E+02 0.274E-01 -.104E+02 0.127E+02 -.136E+01 0.129E+02 -.178E+01 0.955E+00 -.217E+01 -.956E-03 -.103E-02 -.575E-03
-.813E+01 -.567E+01 0.116E+02 0.101E+02 0.637E+01 -.132E+02 -.128E+01 -.673E+00 0.159E+01 -.534E-03 -.828E-03 -.557E-03
-.207E+02 0.301E+02 -.113E+02 0.236E+02 -.339E+02 0.127E+02 -.295E+01 0.394E+01 -.154E+01 -.181E-02 0.246E-02 0.878E-03
-----------------------------------------------------------------------------------------------
0.237E+01 0.908E+01 -.342E+02 0.711E-14 -.711E-13 -.195E-13 -.234E+01 -.908E+01 0.342E+02 -.917E-03 -.330E-02 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.025287 0.061616 0.109931
20.84128 3.19760 6.87379 0.291358 -0.282807 0.622653
8.32038 2.08681 10.58983 -0.084367 0.310402 -0.017886
21.92119 7.86539 1.22217 0.120457 -0.141470 0.051468
1.70050 14.74836 7.23080 -0.518874 0.234917 -0.113784
3.87680 12.12691 11.52147 0.267544 -1.069374 0.968879
14.92732 11.88452 9.15235 -0.394593 0.299983 -0.380009
0.90217 11.07745 5.88762 -0.305329 -0.475009 1.623938
11.69333 4.88109 3.08066 -0.106900 0.038658 0.059875
20.87702 1.96110 8.15113 0.427342 0.139314 -0.480546
15.58257 5.30283 13.07472 -3.623734 1.300186 3.516798
14.84131 2.99234 0.04332 0.071186 0.428209 -0.313751
9.11073 8.21501 12.37799 0.609635 -0.132834 -0.430962
7.06351 10.98063 15.60328 0.029150 0.043715 -0.008760
10.69562 4.95772 3.64198 0.116937 -0.041924 -0.087631
9.89355 13.81171 1.04343 -0.079507 -0.077142 -0.013219
6.03704 3.78732 2.17337 -0.031578 -0.006354 0.024026
2.43084 3.72201 10.15916 -0.777295 0.563283 -0.374545
7.77353 4.43790 10.78175 -0.269250 -0.043457 0.075121
14.52286 5.75950 14.18603 3.214035 -1.462719 -3.242617
16.70104 9.47741 14.67524 -0.008866 -0.021316 -0.009708
0.65665 10.55763 6.96962 0.340387 0.790748 -1.521921
8.42338 4.07574 10.61960 0.315749 -0.364769 -0.086406
5.22656 7.69350 13.57205 0.063917 0.048947 0.002135
15.81031 11.44744 9.70690 0.363768 0.124039 0.014208
4.24953 11.25811 12.25567 -0.371461 0.980129 -0.803608
11.69360 7.29841 11.78505 -1.689054 0.402599 0.023805
15.14507 14.52203 7.19265 0.057639 -0.443333 0.352719
17.89585 8.94726 6.57020 -0.011215 0.024116 0.019410
0.41862 5.04180 9.19464 0.578799 -0.884593 0.083711
0.51972 9.67882 12.02944 0.158029 0.093201 0.016030
7.04000 13.61246 8.97798 0.150614 -0.252206 0.306602
2.29350 2.02295 3.78534 -0.007605 -0.070339 0.145762
2.33868 12.62646 0.43839 0.053784 -0.030451 -0.151887
8.18611 11.06938 10.65415 -0.119182 0.101035 -0.123184
13.03425 6.92289 12.61014 0.595935 -0.382871 0.311200
12.51218 7.20216 11.97947 0.671091 0.023867 -0.066972
0.57851 6.98814 1.56786 -0.123833 0.174007 -0.100873
-----------------------------------------------------------------------------------
total drift: 0.029361 -0.008599 -0.003382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.1715590322 eV
energy without entropy= -60.1009742387 energy(sigma->0) = -60.81469743
d Force =-0.8660175E-01[-0.872E-01,-0.860E-01] d Energy =-0.8614829E-01-0.453E-03
d Force = 0.2499200E+01[ 0.249E+01, 0.251E+01] d Ewald = 0.2499143E+01 0.577E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.339E+01 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 61.1445
eigenvalue spectrum of G is592.9420115.7406 12.0844 4.7910 2.9207 2.1799 0.7054 0.7054 0.6799 0.4351
0.4351 0.1143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2304084E+00 (-0.3123829E+01)
number of electron 88.0000020 magnetization
augmentation part 1.8681146 magnetization
free energy = -0.609411433570E+02 energy without entropy= -0.598613835499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3037863E+01 (-0.5564678E+00)
number of electron 87.9999995 magnetization
augmentation part 1.9614813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0348
0.0348
free energy = -0.639790067864E+02 energy without entropy= -0.634588489617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2451065E+01 (-0.2721449E+00)
number of electron 88.0000050 magnetization
augmentation part 2.1190045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0397
0.0575 0.0219
free energy = -0.615279420291E+02 energy without entropy= -0.607058688074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.3285612E+00 (-0.1430448E+00)
number of electron 87.9999993 magnetization
augmentation part 2.3042317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0408
0.0677 0.0342 0.0205
free energy = -0.611993808209E+02 energy without entropy= -0.605055231347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2170567E+00 (-0.1178139E+00)
number of electron 88.0000029 magnetization
augmentation part 1.4970927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0938
0.2756 0.0579 0.0222 0.0194
free energy = -0.609823241030E+02 energy without entropy= -0.598515605791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2519901E+00 (-0.9640558E-01)
number of electron 88.0000021 magnetization
augmentation part 2.3240660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1394
0.5657 0.0511 0.0401 0.0211 0.0191
free energy = -0.612343141860E+02 energy without entropy= -0.602905283526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7588850E-01 (-0.1952215E+00)
number of electron 88.0000009 magnetization
augmentation part 1.8738274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1465
0.7034 0.0608 0.0487 0.0276 0.0193 0.0193
free energy = -0.611584256857E+02 energy without entropy= -0.601110501843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2039928E+00 (-0.9248305E-01)
number of electron 88.0000013 magnetization
augmentation part 1.9983240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.7254 0.1503 0.0500 0.0500 0.0283 0.0193 0.0193
free energy = -0.609544328973E+02 energy without entropy= -0.599499627324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5673473E-01 (-0.2808759E-01)
number of electron 88.0000012 magnetization
augmentation part 1.9917085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
0.7314 0.2256 0.0553 0.0455 0.0455 0.0275 0.0193 0.0193
free energy = -0.610111676267E+02 energy without entropy= -0.600207360066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2219458E-01 (-0.1458644E-01)
number of electron 88.0000014 magnetization
augmentation part 1.9948836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
0.5671 0.5671 0.1110 0.0579 0.0455 0.0193 0.0193 0.0276 0.0378
free energy = -0.609889730509E+02 energy without entropy= -0.599906717628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1614104E-01 (-0.1434897E-01)
number of electron 88.0000018 magnetization
augmentation part 1.9192147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1764
0.6876 0.6876 0.1375 0.0544 0.0544 0.0193 0.0193 0.0414 0.0275 0.0350
free energy = -0.610051140865E+02 energy without entropy= -0.599350210198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1469469E-01 (-0.1257140E-01)
number of electron 88.0000018 magnetization
augmentation part 1.8813359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1910
0.8003 0.8003 0.1678 0.0917 0.0546 0.0480 0.0193 0.0193 0.0275 0.0383
0.0338
free energy = -0.609904193997E+02 energy without entropy= -0.599278833997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5275223E-02 (-0.6315947E-02)
number of electron 88.0000020 magnetization
augmentation part 1.9060700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
0.9459 0.9459 0.2484 0.1202 0.0577 0.0577 0.0193 0.0193 0.0446 0.0397
0.0275 0.0318
free energy = -0.609956946226E+02 energy without entropy= -0.599255256630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1092164E-02 (-0.6018593E-02)
number of electron 88.0000021 magnetization
augmentation part 1.8442028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.9841 0.9841 0.2900 0.1215 0.0908 0.0546 0.0520 0.0193 0.0193 0.0447
0.0275 0.0376 0.0325
free energy = -0.609946024582E+02 energy without entropy= -0.599171738486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1777006E-02 (-0.2428005E-02)
number of electron 88.0000020 magnetization
augmentation part 1.8626490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.0951 1.0951 0.4079 0.1857 0.1230 0.0193 0.0193 0.0596 0.0521 0.0521
0.0275 0.0415 0.0390 0.0320
free energy = -0.609928254520E+02 energy without entropy= -0.599121476026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3814558E-02 (-0.3402288E-02)
number of electron 88.0000021 magnetization
augmentation part 1.8752933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.6179 0.8630 0.5833 0.2200 0.1249 0.0705 0.0541 0.0541 0.0193 0.0193
0.0444 0.0275 0.0321 0.0390 0.0363
free energy = -0.609966400103E+02 energy without entropy= -0.599275732650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4439566E-02 (-0.2272413E-02)
number of electron 88.0000019 magnetization
augmentation part 1.8756322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
1.7410 0.7954 0.6562 0.2253 0.1254 0.0807 0.0559 0.0559 0.0193 0.0193
0.0275 0.0459 0.0426 0.0319 0.0371 0.0371
free energy = -0.609922004441E+02 energy without entropy= -0.599237101532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2735162E-03 (-0.1529021E-02)
number of electron 88.0000019 magnetization
augmentation part 1.8811803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2542
1.8551 0.7339 0.7339 0.2540 0.1851 0.1255 0.0691 0.0546 0.0546 0.0193
0.0193 0.0465 0.0275 0.0392 0.0392 0.0322 0.0322
free energy = -0.609919269279E+02 energy without entropy= -0.599110836390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2025115E-02 (-0.6382435E-03)
number of electron 88.0000019 magnetization
augmentation part 1.8979751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2587
1.9866 0.7369 0.7369 0.3657 0.2105 0.1259 0.0742 0.0193 0.0193 0.0595
0.0547 0.0535 0.0275 0.0449 0.0389 0.0389 0.0320 0.0322
free energy = -0.609939520427E+02 energy without entropy= -0.599372782368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7679599E-03 (-0.5748535E-03)
number of electron 88.0000018 magnetization
augmentation part 1.8893737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2681
2.0961 0.7720 0.7720 0.4936 0.2224 0.1361 0.1186 0.0714 0.0193 0.0193
0.0548 0.0548 0.0275 0.0488 0.0449 0.0387 0.0387 0.0321 0.0319
free energy = -0.609931840827E+02 energy without entropy= -0.599206530094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6797101E-03 (-0.4119677E-03)
number of electron 88.0000019 magnetization
augmentation part 1.8953478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2736
2.1685 0.8280 0.8280 0.5731 0.2382 0.1702 0.1240 0.0736 0.0193 0.0193
0.0593 0.0550 0.0550 0.0275 0.0473 0.0433 0.0388 0.0388 0.0321 0.0319
free energy = -0.609938637929E+02 energy without entropy= -0.599325054221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 22) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5806759E-03 (-0.3018896E-03)
number of electron 88.0000019 magnetization
augmentation part 1.8896398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
2.2592 0.8768 0.8768 0.5952 0.2908 0.1960 0.1312 0.1217 0.0727 0.0193
0.0193 0.0567 0.0567 0.0531 0.0275 0.0472 0.0432 0.0387 0.0387 0.0321
0.0319
free energy = -0.609932831170E+02 energy without entropy= -0.599228869208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 23) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2142980E-03 (-0.1160948E-03)
number of electron 88.0000019 magnetization
augmentation part 1.8887758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
2.3155 0.9099 0.9099 0.5781 0.3672 0.2050 0.1529 0.1236 0.0740 0.0669
0.0193 0.0193 0.0555 0.0555 0.0275 0.0516 0.0471 0.0430 0.0388 0.0388
0.0321 0.0319
free energy = -0.609934974150E+02 energy without entropy= -0.599228525546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1641125E-03 (-0.6217169E-04)
number of electron 88.0000019 magnetization
augmentation part 1.8874606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
2.3532 0.9439 0.9439 0.5687 0.5687 0.2491 0.2210 0.1403 0.1239 0.0732
0.0193 0.0193 0.0615 0.0554 0.0554 0.0275 0.0517 0.0469 0.0431 0.0387
0.0387 0.0321 0.0319
free energy = -0.609933333025E+02 energy without entropy= -0.599227935612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1049044E-03 (-0.3006444E-04)
number of electron 88.0000019 magnetization
augmentation part 1.8859228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
2.3809 0.9831 0.9831 0.6428 0.6428 0.2848 0.2141 0.1432 0.1238 0.0193
0.0193 0.0736 0.0715 0.0275 0.0613 0.0551 0.0551 0.0516 0.0469 0.0431
0.0387 0.0387 0.0321 0.0319
free energy = -0.609934382069E+02 energy without entropy= -0.599220798344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 26) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5759932E-04 (-0.2717858E-04)
number of electron 88.0000019 magnetization
augmentation part 1.8858126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
2.4182 1.0755 1.0755 0.6765 0.6765 0.3304 0.2323 0.2164 0.1422 0.1234
0.0733 0.0193 0.0193 0.0275 0.0649 0.0597 0.0554 0.0554 0.0517 0.0469
0.0431 0.0387 0.0387 0.0319 0.0321
free energy = -0.609933806076E+02 energy without entropy= -0.599221778275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 27) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5603281E-04 (-0.1348628E-04)
number of electron 88.0000019 magnetization
augmentation part 1.8853681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.4509 1.1848 1.1848 0.6969 0.6969 0.4351 0.2666 0.2141 0.1426 0.1235
0.0193 0.0193 0.0735 0.0694 0.0275 0.0617 0.0561 0.0561 0.0544 0.0519
0.0469 0.0431 0.0387 0.0387 0.0319 0.0321
free energy = -0.609934366404E+02 energy without entropy= -0.599216356448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 28) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1546378E-04 (-0.1014285E-04)
number of electron 88.0000019 magnetization
augmentation part 1.8851461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3100
2.4739 1.2089 1.2089 0.6917 0.6917 0.4772 0.2761 0.2127 0.1447 0.1408
0.1236 0.0193 0.0193 0.0734 0.0685 0.0275 0.0615 0.0556 0.0556 0.0551
0.0518 0.0469 0.0431 0.0387 0.0387 0.0319 0.0321
free energy = -0.609934211766E+02 energy without entropy= -0.599220956596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1760613E-04 (-0.4778183E-05)
number of electron 88.0000019 magnetization
augmentation part 1.8848935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3318
2.5399 1.3665 1.2819 0.7413 0.7413 0.7312 0.3724 0.2527 0.2153 0.1427
0.1234 0.0193 0.0193 0.0275 0.0739 0.0724 0.0319 0.0321 0.0387 0.0387
0.0431 0.0635 0.0469 0.0572 0.0558 0.0558 0.0518 0.0534
free energy = -0.609934387827E+02 energy without entropy= -0.599222408195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 30) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1129951E-04 (-0.1424709E-06)
number of electron 88.0000019 magnetization
augmentation part 1.8842185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
2.5423 1.3594 1.3594 0.7293 0.7293 0.7273 0.3784 0.2863 0.2648 0.2166
0.1426 0.1235 0.0193 0.0193 0.0738 0.0724 0.0275 0.0319 0.0321 0.0387
0.0387 0.0631 0.0431 0.0469 0.0558 0.0558 0.0569 0.0518 0.0539
free energy = -0.609934500822E+02 energy without entropy= -0.599217216357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5002532E-05 ( 0.1820649E-05)
number of electron 88.0000019 magnetization
augmentation part 1.8842185 magnetization
free energy = -0.609934550848E+02 energy without entropy= -0.599216515228E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0473 2 -94.5663 3 -62.8625 4 -62.0485 5 -62.9575
6 -62.1831 7 -62.0016 8 -62.0625 9 -62.0176 10 -60.2669
11 -80.2341 12 -80.0804 13 -79.9179 14 -79.9599 15 -43.3029
16 -41.7877 17 -41.4182 18 -41.6476 19 -43.0411 20 -42.0322
21 -41.5981 22 -42.6641 23 -43.0020 24 -41.6564 25 -43.3121
26 -42.8000 27 -44.3098 28 -41.5027 29 -41.3766 30 -41.8291
31 -41.4412 32 -41.5080 33 -41.4469 34 -41.6001 35 -41.8803
36 -44.3059 37 -44.7703 38 -43.2376
E-fermi : -5.7521 XC(G=0): -2.0217 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0369 2.00000
2 -20.6825 2.00000
3 -20.6228 2.00000
4 -20.6160 2.00000
5 -16.2861 2.00000
6 -16.2634 2.00000
7 -16.2507 2.00000
8 -15.9721 2.00000
9 -15.8171 2.00000
10 -15.3544 2.00000
11 -14.6004 2.00000
12 -14.3392 2.00000
13 -14.1923 2.00000
14 -12.6889 2.00000
15 -11.3968 2.00000
16 -9.3663 2.00000
17 -8.1464 2.00000
18 -8.0295 2.00000
19 -8.0286 2.00000
20 -8.0064 2.00000
21 -7.9900 2.00000
22 -7.9611 2.00000
23 -6.5375 2.00000
24 -6.2903 2.00094
25 -6.1474 2.01722
26 -6.0855 2.04002
27 -6.0650 2.04940
28 -5.9185 1.99572
29 -5.8811 1.87851
30 -5.8713 1.83645
31 -5.8467 1.71015
32 -5.8452 1.70150
33 -5.8414 1.67896
34 -5.8318 1.61868
35 -5.8226 1.55736
36 -5.8149 1.50340
37 -5.8137 1.49490
38 -5.8099 1.46720
39 -5.7894 1.30987
40 -5.7884 1.30155
41 -5.7797 1.23116
42 -5.7742 1.18622
43 -5.7673 1.12809
44 -5.7651 1.10999
45 -5.7493 0.97660
46 -5.7418 0.91287
47 -5.7372 0.87441
48 -5.7258 0.77956
49 -5.7161 0.70055
50 -5.7022 0.59199
51 -5.6930 0.52320
52 -5.6915 0.51226
53 -5.6797 0.42988
54 -5.6764 0.40746
55 -5.6751 0.39873
56 -5.6719 0.37788
57 -5.6647 0.33314
58 -5.6644 0.33124
59 -5.6275 0.14012
60 -5.6078 0.06586
61 -5.5959 0.02997
62 -5.5778 -0.01222
63 -5.5512 -0.05111
64 -5.5034 -0.07081
65 -5.4585 -0.05812
66 -5.3287 -0.01076
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.001 0.001 0.000
27.886 38.925 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.323 0.002 0.002
0.001 0.001 0.001 8.208 0.001 0.002 15.327 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.019 -0.016 0.001 0.003 0.005 0.000
0.190 0.025 0.005 -0.002 -0.002 0.001 0.001 -0.000
-0.019 0.005 0.492 -0.028 -0.031 0.030 -0.002 -0.001
-0.016 -0.002 -0.028 0.424 -0.027 -0.002 0.027 -0.002
0.001 -0.002 -0.031 -0.027 0.511 -0.001 -0.002 0.031
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -149.53861 -59.41498 -224.48511 -181.83500 -171.52765 -9.46410
Hartree 815.33483 887.54081 723.08889 -119.46094 -87.74845 -16.33165
E(xc) -296.04737 -296.48693 -296.43526 -0.72965 -0.65677 0.16520
Local -1538.39028 -1701.00066 -1376.88472 296.10349 266.40558 21.48092
n-local -22.27500 -13.56392 -17.38321 2.90170 2.83159 -2.49827
augment 11.63524 11.32747 11.51897 0.33106 0.49855 0.88368
Kinetic 1156.86797 1147.13565 1157.31061 6.66765 -7.74442 9.03577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5069246 -18.5562771 -17.3635274 3.9783055 2.0584135 3.2715574
in kB -5.3428324 -6.0061508 -5.6200909 1.2876668 0.6662512 1.0589121
external PRESSURE = -5.6563580 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.243E+01 -.747E+00 0.147E+02 -.249E+01 0.592E+00 -.149E+02 0.843E-01 0.215E+00 0.335E+00 -.474E-03 0.147E-02 0.738E-04
0.136E+02 -.559E+02 0.604E+02 -.137E+02 0.520E+02 -.569E+02 0.441E+00 0.366E+01 -.288E+01 0.252E-02 -.853E-02 0.410E-02
-.263E+01 0.242E+02 0.455E+01 0.290E+01 -.259E+02 -.443E+01 -.351E+00 0.198E+01 -.144E+00 -.259E-03 -.373E-02 0.572E-03
0.196E+02 -.166E+02 0.761E+01 -.296E+02 0.298E+02 -.126E+02 0.101E+02 -.134E+02 0.510E+01 0.127E-02 0.111E-02 0.112E-02
-.107E+02 0.182E+01 0.480E+01 0.119E+02 -.215E+01 -.446E+01 -.181E+01 0.609E+00 -.451E+00 -.295E-02 0.140E-02 0.900E-03
0.172E+02 -.228E+02 0.146E+02 -.220E+02 0.342E+02 -.245E+02 0.508E+01 -.123E+02 0.109E+02 0.124E-02 0.236E-02 0.134E-02
0.165E+02 -.134E+02 0.173E+02 -.317E+02 0.188E+02 -.252E+02 0.149E+02 -.512E+01 0.762E+01 -.222E-02 -.480E-02 0.573E-02
0.227E+01 -.100E+01 0.256E+02 0.825E+00 0.686E+01 -.396E+02 -.338E+01 -.632E+01 0.156E+02 0.171E-02 0.382E-02 0.150E-02
-.185E+02 0.286E+01 -.456E+01 0.337E+02 -.388E+01 -.398E+01 -.154E+02 0.106E+01 0.860E+01 0.192E-02 -.210E-03 0.384E-03
0.146E+02 0.381E+02 -.481E+02 -.152E+02 -.422E+02 0.529E+02 0.104E+01 0.419E+01 -.529E+01 0.315E-02 -.298E-02 -.199E-02
-.478E+02 -.152E+02 0.408E+02 0.566E+02 0.109E+02 -.487E+02 -.124E+02 0.557E+01 0.114E+02 -.169E-02 -.394E-02 0.256E-02
-.713E+01 0.568E+02 -.332E+02 0.745E+01 -.575E+02 0.333E+02 -.258E+00 0.103E+01 -.388E+00 -.137E-02 -.323E-02 0.954E-03
0.231E+00 -.203E+01 0.709E+00 -.194E+01 0.272E+01 0.837E+00 0.224E+01 -.803E+00 -.197E+01 0.140E-02 0.704E-02 -.111E-02
0.121E+00 -.139E+02 -.290E+02 0.273E-02 0.137E+02 0.289E+02 -.844E-01 0.208E+00 0.130E+00 -.317E-02 0.114E-01 -.141E-02
0.330E+02 -.171E+01 -.209E+02 -.373E+02 0.201E+01 0.233E+02 0.446E+01 -.344E+00 -.250E+01 -.653E-03 0.193E-03 0.120E-02
-.357E+01 -.271E+01 -.288E+01 0.347E+01 0.261E+01 0.286E+01 0.117E-01 0.217E-01 0.931E-02 -.123E-02 -.755E-03 -.968E-03
0.137E+01 0.151E+01 -.767E+00 -.141E+01 -.153E+01 0.769E+00 0.885E-02 0.146E-01 0.221E-01 -.308E-03 -.705E-03 0.261E-04
-.263E+01 -.307E+00 -.379E+01 0.195E+01 0.776E+00 0.349E+01 -.586E-01 0.763E-01 -.487E-01 -.594E-04 -.141E-02 -.721E-03
0.204E+02 -.125E+02 -.374E+01 -.248E+02 0.149E+02 0.490E+01 0.412E+01 -.240E+01 -.108E+01 0.164E-03 -.231E-02 -.944E-03
0.195E+02 -.165E+02 -.249E+02 -.170E+02 0.153E+02 0.225E+02 0.724E+00 -.242E+00 -.885E+00 -.161E-02 -.531E-04 0.176E-02
-.212E+01 -.517E+01 -.254E+01 0.213E+01 0.514E+01 0.254E+01 -.141E-01 0.100E-01 -.584E-02 0.816E-05 0.482E-03 -.336E-04
0.896E+01 0.169E+02 -.305E+02 -.950E+01 -.180E+02 0.328E+02 0.855E+00 0.176E+01 -.379E+01 0.837E-03 0.157E-02 -.162E-02
-.165E+02 0.109E+01 0.550E+01 0.210E+02 -.345E+01 -.658E+01 -.419E+01 0.202E+01 0.994E+00 -.150E-03 -.280E-02 -.618E-03
0.586E+01 0.495E+01 -.154E+01 -.575E+01 -.489E+01 0.156E+01 -.417E-01 -.150E-01 -.206E-01 -.868E-03 0.177E-02 0.401E-03
-.307E+02 0.142E+02 -.185E+02 0.352E+02 -.162E+02 0.211E+02 -.416E+01 0.213E+01 -.267E+01 -.489E-02 0.213E-02 -.213E-02
-.767E+01 0.245E+02 -.213E+02 0.882E+01 -.271E+02 0.235E+02 -.148E+01 0.337E+01 -.295E+01 0.157E-02 -.148E-02 0.292E-02
0.111E+02 -.184E+01 0.108E+02 -.156E+02 0.250E+01 -.115E+02 0.299E+01 -.304E+00 0.720E+00 0.135E-02 0.827E-04 -.878E-03
0.518E+00 -.318E+01 0.422E+01 -.476E+00 0.280E+01 -.393E+01 0.143E-01 -.446E-01 0.376E-01 0.180E-03 -.113E-02 0.122E-02
0.101E+01 0.407E+00 0.158E+01 -.102E+01 -.390E+00 -.158E+01 0.401E-02 0.741E-02 0.127E-01 0.318E-03 0.244E-03 0.122E-03
-.287E+00 -.684E+01 -.327E+01 0.782E+00 0.608E+01 0.339E+01 0.599E-01 -.902E-01 -.364E-01 0.865E-03 -.200E-02 -.562E-03
0.440E+01 0.924E+00 0.266E+00 -.428E+01 -.842E+00 -.236E+00 0.380E-01 0.117E-01 -.143E-01 0.198E-03 0.426E-03 -.760E-04
-.178E+01 -.101E+01 0.485E+01 0.191E+01 0.806E+00 -.458E+01 0.123E-01 -.148E-01 0.269E-01 0.204E-03 0.165E-03 0.639E-03
-.134E+01 -.102E+01 0.457E+01 0.135E+01 0.937E+00 -.446E+01 -.121E-01 0.680E-02 0.338E-01 -.153E-02 -.121E-02 0.135E-02
0.388E+01 -.324E+01 -.238E+01 -.383E+01 0.321E+01 0.227E+01 0.247E-02 -.812E-02 -.308E-01 0.983E-03 -.764E-04 0.278E-03
-.200E+01 -.561E+01 0.515E+01 0.193E+01 0.565E+01 -.518E+01 -.371E-01 0.182E-01 -.709E-01 -.551E-04 0.194E-02 -.235E-03
-.964E+01 -.153E+00 -.105E+02 0.118E+02 -.111E+01 0.129E+02 -.166E+01 0.912E+00 -.212E+01 -.514E-03 0.464E-03 -.461E-03
-.840E+01 -.583E+01 0.115E+02 0.105E+02 0.651E+01 -.130E+02 -.141E+01 -.678E+00 0.153E+01 0.176E-03 0.385E-03 -.531E-03
-.207E+02 0.301E+02 -.113E+02 0.235E+02 -.338E+02 0.127E+02 -.293E+01 0.392E+01 -.154E+01 0.341E-03 -.234E-03 0.530E-03
-----------------------------------------------------------------------------------------------
0.247E+01 0.930E+01 -.342E+02 -.142E-13 -.213E-13 0.568E-13 -.244E+01 -.929E+01 0.342E+02 -.358E-02 -.316E-02 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.024802 0.061656 0.110604
20.82421 3.17594 6.85285 0.287555 -0.275197 0.586836
8.32202 2.07227 10.58906 -0.085310 0.257068 -0.026698
21.92072 7.86564 1.22234 0.147141 -0.176361 0.066178
1.71245 14.79415 7.24321 -0.533056 0.287678 -0.106446
3.86500 12.12433 11.50032 0.227241 -0.949318 0.877247
14.92819 11.87741 9.15676 -0.297019 0.242712 -0.310325
0.89547 11.04443 5.87987 -0.290639 -0.453453 1.536251
11.69322 4.88068 3.08047 -0.126247 0.040245 0.070701
20.86946 1.96359 8.15080 0.436919 0.111699 -0.467584
15.59130 5.30962 13.06317 -3.599991 1.311195 3.491043
14.83886 2.97306 0.05769 0.064103 0.398778 -0.293656
9.07910 8.22600 12.38759 0.535976 -0.095888 -0.427037
7.09144 10.97159 15.63641 0.035771 0.049108 -0.007563
10.69518 4.95830 3.64268 0.135946 -0.043893 -0.098234
9.89361 13.81154 1.04372 -0.082693 -0.081644 -0.012744
6.03764 3.78749 2.17284 -0.031225 -0.006403 0.024129
2.45454 3.71266 10.17401 -0.739147 0.544399 -0.352225
7.77329 4.44547 10.78172 -0.271610 -0.016485 0.076191
14.52945 5.76281 14.18410 3.185765 -1.435030 -3.237115
16.70108 9.47778 14.67537 -0.009002 -0.022204 -0.009853
0.65376 10.53883 6.96277 0.317343 0.729382 -1.449669
8.42160 4.08308 10.61997 0.311619 -0.350655 -0.086105
5.22517 7.69143 13.57149 0.069490 0.046697 -0.001252
15.81210 11.43619 9.71548 0.267781 0.157207 -0.035109
4.23926 11.27098 12.23886 -0.327341 0.857895 -0.717674
11.70208 7.28978 11.77292 -1.521207 0.360352 0.030205
15.14342 14.54191 7.17705 0.055290 -0.418832 0.333450
17.89601 8.94695 6.56989 -0.010837 0.024314 0.019753
0.41460 5.07481 9.20662 0.555477 -0.849214 0.081836
0.51826 9.67847 12.02811 0.159810 0.094509 0.014886
7.03472 13.62431 8.96988 0.145308 -0.221648 0.299448
2.29327 2.02326 3.78470 -0.008249 -0.072753 0.152754
2.33519 12.62783 0.44467 0.049940 -0.029581 -0.144993
8.19072 11.06051 10.66028 -0.107472 0.064074 -0.100061
13.03745 6.92395 12.62344 0.530272 -0.348825 0.215242
12.52317 7.20574 11.97150 0.647127 0.000181 0.011809
0.57898 6.98713 1.56891 -0.149630 0.208234 -0.114222
-----------------------------------------------------------------------------------
total drift: 0.028567 -0.000613 -0.009420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.9934550848 eV
energy without entropy= -59.9216515228 energy(sigma->0) = -60.63618723
d Force =-0.1781742E+00[-0.173E+00,-0.184E+00] d Energy =-0.1781039E+00-0.702E-04
d Force = 0.5560211E+01[ 0.549E+01, 0.563E+01] d Ewald = 0.5559341E+01 0.869E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.323E+01 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 70.0270
eigenvalue spectrum of G is746.4172125.8073 16.3095 8.4728 3.9474 3.9474 2.3852 0.7683 0.7683 0.6671
0.1100 0.3756 0.3756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5125170E+00 (-0.1245854E+02)
number of electron 87.9999949 magnetization
augmentation part 1.8433943 magnetization
free energy = -0.604809331106E+02 energy without entropy= -0.593330141530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1185730E+02 (-0.3018640E+01)
number of electron 87.9999960 magnetization
augmentation part 1.9625498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0843
0.0843
free energy = -0.723382376472E+02 energy without entropy= -0.718520044280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.6261650E+01 (-0.4890573E+00)
number of electron 87.9999916 magnetization
augmentation part 2.3553327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.1728 0.0627
free energy = -0.660765879525E+02 energy without entropy= -0.657848987904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3653174E+01 (-0.6595959E+00)
number of electron 87.9999936 magnetization
augmentation part 2.1293583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0931
0.1687 0.0660 0.0447
free energy = -0.624234139205E+02 energy without entropy= -0.617804816849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1090556E+01 (-0.4385819E+00)
number of electron 87.9999952 magnetization
augmentation part 1.3433748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0878
0.1322 0.1322 0.0616 0.0250
free energy = -0.613328582351E+02 energy without entropy= -0.604729558296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2076382E+00 (-0.4299207E+00)
number of electron 87.9999941 magnetization
augmentation part 2.2890995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1125
0.2161 0.2161 0.0651 0.0424 0.0230
free energy = -0.615404964307E+02 energy without entropy= -0.609488305838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3512778E+00 (-0.2461251E+00)
number of electron 87.9999940 magnetization
augmentation part 2.2181915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1162
0.2602 0.2602 0.0648 0.0447 0.0447 0.0227
free energy = -0.611892186503E+02 energy without entropy= -0.603548576303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2686719E+00 (-0.1859460E+00)
number of electron 87.9999954 magnetization
augmentation part 1.9045879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.3107 0.3107 0.0720 0.0720 0.0435 0.0221 0.0286
free energy = -0.609205467290E+02 energy without entropy= -0.601644093089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1168411E+00 (-0.2097321E+00)
number of electron 87.9999948 magnetization
augmentation part 1.8808096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.3623 0.3623 0.1264 0.0748 0.0413 0.0413 0.0228 0.0232
free energy = -0.610373878472E+02 energy without entropy= -0.602497421327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2285499E+00 (-0.1769719E+00)
number of electron 87.9999956 magnetization
augmentation part 1.8681881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1382
0.4652 0.2574 0.2574 0.0670 0.0670 0.0433 0.0418 0.0227 0.0220
free energy = -0.608088379742E+02 energy without entropy= -0.597068451898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1812877E-01 (-0.1097670E+00)
number of electron 87.9999946 magnetization
augmentation part 1.7712059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1486
0.6384 0.2638 0.2638 0.0754 0.0754 0.0444 0.0444 0.0352 0.0226 0.0220
free energy = -0.608269667407E+02 energy without entropy= -0.597662165767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1496891E+00 (-0.6100746E-01)
number of electron 87.9999947 magnetization
augmentation part 1.8586328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1512
0.6306 0.2886 0.2886 0.1467 0.0708 0.0708 0.0435 0.0435 0.0357 0.0226
0.0220
free energy = -0.606772776166E+02 energy without entropy= -0.596849489439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8768909E-01 (-0.3004410E-01)
number of electron 87.9999937 magnetization
augmentation part 2.0481276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1463
0.4563 0.4563 0.2418 0.2418 0.0723 0.0723 0.0525 0.0418 0.0418 0.0339
0.0220 0.0226
free energy = -0.607649667061E+02 energy without entropy= -0.598860148506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5155535E-01 (-0.2704226E-01)
number of electron 87.9999949 magnetization
augmentation part 1.8320903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1524
0.5303 0.5303 0.2345 0.2345 0.1046 0.0710 0.0710 0.0220 0.0226 0.0433
0.0433 0.0397 0.0344
free energy = -0.607134113594E+02 energy without entropy= -0.596778223634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8348960E-02 (-0.1072204E-01)
number of electron 87.9999944 magnetization
augmentation part 1.9484893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1580
0.5815 0.5815 0.2411 0.2411 0.1523 0.0716 0.0716 0.0655 0.0220 0.0226
0.0440 0.0440 0.0396 0.0336
free energy = -0.607217603189E+02 energy without entropy= -0.596809633133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3184503E-02 (-0.8186773E-02)
number of electron 87.9999951 magnetization
augmentation part 1.8260433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1705
0.6267 0.6267 0.3079 0.2512 0.2512 0.1058 0.0702 0.0702 0.0220 0.0226
0.0461 0.0428 0.0428 0.0336 0.0370
free energy = -0.607249448218E+02 energy without entropy= -0.596657638097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9879147E-02 (-0.1209265E-01)
number of electron 87.9999947 magnetization
augmentation part 1.9551036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1907
0.7986 0.7986 0.3854 0.2517 0.2517 0.1204 0.0721 0.0721 0.0602 0.0220
0.0226 0.0433 0.0433 0.0396 0.0336 0.0360
free energy = -0.607348239685E+02 energy without entropy= -0.596896011875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6302107E-02 (-0.1986853E-01)
number of electron 87.9999949 magnetization
augmentation part 1.8017204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.9600 0.9600 0.4974 0.2467 0.2467 0.1699 0.1042 0.0696 0.0696 0.0571
0.0220 0.0226 0.0435 0.0435 0.0398 0.0341 0.0335
free energy = -0.607285218613E+02 energy without entropy= -0.596402609344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7585275E-02 (-0.1442282E-01)
number of electron 87.9999948 magnetization
augmentation part 1.8558484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.0746 1.0746 0.5557 0.2456 0.2456 0.2357 0.1133 0.0701 0.0701 0.0631
0.0220 0.0226 0.0527 0.0434 0.0434 0.0396 0.0343 0.0334
free energy = -0.607361071363E+02 energy without entropy= -0.596685106812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1638989E-01 (-0.7336904E-02)
number of electron 87.9999946 magnetization
augmentation part 1.8778967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
1.3876 0.9999 0.5229 0.3687 0.2421 0.2421 0.1277 0.0976 0.0707 0.0707
0.0587 0.0220 0.0226 0.0476 0.0435 0.0435 0.0396 0.0342 0.0334
free energy = -0.607197172480E+02 energy without entropy= -0.596296766566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5115954E-02 (-0.6519246E-02)
number of electron 87.9999948 magnetization
augmentation part 1.8645843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2471
1.8632 0.7845 0.4977 0.4977 0.2445 0.2445 0.1515 0.1063 0.0703 0.0703
0.0727 0.0220 0.0226 0.0556 0.0436 0.0436 0.0445 0.0396 0.0342 0.0334
free energy = -0.607248332015E+02 energy without entropy= -0.596266956652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2953370E-02 (-0.3106489E-02)
number of electron 87.9999951 magnetization
augmentation part 1.8516372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.9825 0.6407 0.5768 0.5768 0.2498 0.2498 0.1825 0.1116 0.1116 0.0701
0.0701 0.0662 0.0220 0.0226 0.0537 0.0435 0.0435 0.0458 0.0395 0.0342
0.0334
free energy = -0.607218798310E+02 energy without entropy= -0.596238429190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 23) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1628402E-02 (-0.1367865E-02)
number of electron 87.9999950 magnetization
augmentation part 1.8885987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
2.0468 0.6424 0.6424 0.5902 0.2505 0.2505 0.2199 0.1309 0.1170 0.0789
0.0699 0.0699 0.0624 0.0220 0.0226 0.0544 0.0435 0.0435 0.0448 0.0395
0.0342 0.0334
free energy = -0.607202514287E+02 energy without entropy= -0.596499774067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3975559E-03 (-0.7498235E-03)
number of electron 87.9999948 magnetization
augmentation part 1.9056646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2629
2.1464 0.6984 0.6984 0.6808 0.2514 0.2514 0.2340 0.2340 0.1377 0.1060
0.0701 0.0701 0.0726 0.0220 0.0226 0.0590 0.0537 0.0435 0.0435 0.0451
0.0395 0.0342 0.0334
free energy = -0.607206489846E+02 energy without entropy= -0.596604004795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2167469E-02 (-0.7143217E-03)
number of electron 87.9999948 magnetization
augmentation part 1.8989222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2675
2.2211 0.7700 0.7700 0.6967 0.2503 0.2503 0.2700 0.2700 0.1403 0.1072
0.0768 0.0703 0.0703 0.0220 0.0226 0.0635 0.0560 0.0533 0.0435 0.0435
0.0450 0.0395 0.0334 0.0342
free energy = -0.607228164537E+02 energy without entropy= -0.596563854759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6626313E-03 (-0.6411762E-03)
number of electron 87.9999948 magnetization
augmentation part 1.8805943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
2.2726 0.9612 0.9612 0.5659 0.5659 0.2495 0.2495 0.2438 0.1940 0.1281
0.1063 0.0701 0.0701 0.0739 0.0220 0.0226 0.0624 0.0549 0.0530 0.0435
0.0435 0.0450 0.0395 0.0334 0.0342
free energy = -0.607221538224E+02 energy without entropy= -0.596481718740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2587786E-03 (-0.4598920E-03)
number of electron 87.9999947 magnetization
augmentation part 1.9057584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2967
2.3908 1.0801 1.0801 0.6121 0.6121 0.2499 0.2499 0.2409 0.2133 0.1316
0.1049 0.0831 0.0702 0.0702 0.0714 0.0220 0.0226 0.0619 0.0334 0.0342
0.0395 0.0435 0.0435 0.0450 0.0550 0.0529
free energy = -0.607224126010E+02 energy without entropy= -0.596648352879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 28) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2647188E-03 (-0.5173315E-03)
number of electron 87.9999947 magnetization
augmentation part 1.8974718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
2.4315 1.0089 1.0089 0.6316 0.6316 0.3438 0.2488 0.2488 0.2006 0.2006
0.1303 0.1074 0.0701 0.0701 0.0744 0.0220 0.0226 0.0639 0.0334 0.0342
0.0395 0.0435 0.0435 0.0450 0.0591 0.0547 0.0527
free energy = -0.607226773198E+02 energy without entropy= -0.596635911681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3963116E-04 (-0.2834641E-03)
number of electron 87.9999948 magnetization
augmentation part 1.8765421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
2.4383 0.9942 0.9942 0.7610 0.4746 0.4746 0.2493 0.2493 0.2142 0.2142
0.1313 0.1077 0.0780 0.0701 0.0701 0.0220 0.0226 0.0716 0.0638 0.0334
0.0342 0.0395 0.0435 0.0435 0.0450 0.0570 0.0549 0.0527
free energy = -0.607227169509E+02 energy without entropy= -0.596500282432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 30) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1296990E-03 (-0.9551055E-04)
number of electron 87.9999949 magnetization
augmentation part 1.8691067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
2.4649 1.0270 1.0270 0.5828 0.5774 0.5774 0.2495 0.2495 0.2642 0.2198
0.1582 0.1288 0.1062 0.0220 0.0226 0.0701 0.0701 0.0738 0.0706 0.0334
0.0342 0.0395 0.0435 0.0435 0.0619 0.0450 0.0564 0.0527 0.0547
free energy = -0.607225872520E+02 energy without entropy= -0.596442561347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 31) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.5228483E-03 (-0.5417044E-04)
number of electron 87.9999948 magnetization
augmentation part 1.8807631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
2.4795 1.0673 1.0673 0.6924 0.6924 0.4632 0.3481 0.2489 0.2489 0.1966
0.1966 0.1305 0.1066 0.0220 0.0226 0.0701 0.0701 0.0767 0.0735 0.0334
0.0342 0.0395 0.0435 0.0435 0.0450 0.0633 0.0620 0.0557 0.0527 0.0536
free energy = -0.607220644037E+02 energy without entropy= -0.596521023758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3081970E-03 (-0.3832391E-04)
number of electron 87.9999948 magnetization
augmentation part 1.8915418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3033
2.4856 1.0899 1.0899 0.7857 0.7857 0.4745 0.4745 0.2491 0.2491 0.2435
0.2204 0.1677 0.1289 0.1071 0.0220 0.0226 0.0701 0.0701 0.0747 0.0720
0.0334 0.0342 0.0395 0.0435 0.0435 0.0627 0.0450 0.0571 0.0560 0.0531
0.0525
free energy = -0.607223726007E+02 energy without entropy= -0.596584412198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 33) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2766796E-03 (-0.2464448E-04)
number of electron 87.9999948 magnetization
augmentation part 1.8914326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
2.4991 1.1232 1.1232 0.8777 0.8777 0.5179 0.5179 0.2492 0.2492 0.2650
0.2149 0.1719 0.1290 0.1070 0.0220 0.0226 0.0701 0.0701 0.0750 0.0721
0.0689 0.0334 0.0342 0.0395 0.0435 0.0435 0.0450 0.0620 0.0582 0.0556
0.0529 0.0522
free energy = -0.607226492803E+02 energy without entropy= -0.596599447150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 34) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.8293607E-05 (-0.2315145E-04)
number of electron 87.9999947 magnetization
augmentation part 1.8928583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.5225 1.5589 0.9507 0.9507 0.9335 0.5685 0.5685 0.2920 0.2920 0.2491
0.2491 0.1939 0.1862 0.1295 0.1070 0.0220 0.0226 0.0701 0.0701 0.0751
0.0722 0.0334 0.0342 0.0395 0.0435 0.0435 0.0629 0.0450 0.0588 0.0559
0.0541 0.0530 0.0510
free energy = -0.607226409867E+02 energy without entropy= -0.596594896125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 35) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2933797E-04 (-0.2261692E-05)
number of electron 87.9999948 magnetization
augmentation part 1.8927701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3288
2.5465 1.7759 0.9772 0.9772 0.8887 0.5839 0.5839 0.3209 0.3209 0.2490
0.2490 0.1980 0.1980 0.1652 0.1293 0.1070 0.0220 0.0226 0.0701 0.0701
0.0750 0.0722 0.0334 0.0342 0.0395 0.0435 0.0435 0.0630 0.0450 0.0590
0.0560 0.0547 0.0529 0.0513
free energy = -0.607226703247E+02 energy without entropy= -0.596595393043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 36) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3151612E-04 (-0.4199489E-05)
number of electron 87.9999947 magnetization
augmentation part 1.8925385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
2.5952 2.0164 1.0100 1.0100 0.8412 0.6183 0.6183 0.4077 0.3249 0.2490
0.2490 0.2186 0.2186 0.1758 0.1294 0.1070 0.0220 0.0226 0.0701 0.0701
0.0751 0.0722 0.0334 0.0342 0.0395 0.0435 0.0435 0.0450 0.0632 0.0610
0.0587 0.0560 0.0544 0.0529 0.0512
free energy = -0.607227018408E+02 energy without entropy= -0.596597145455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 37) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1424093E-04 (-0.2722772E-05)
number of electron 87.9999948 magnetization
augmentation part 1.8930609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.7157 2.2349 1.0665 1.0665 0.7275 0.7275 0.6653 0.6653 0.4090 0.2491
0.2491 0.2749 0.2554 0.2059 0.1790 0.1294 0.1070 0.0220 0.0226 0.0701
0.0701 0.0751 0.0721 0.0334 0.0342 0.0395 0.0435 0.0435 0.0450 0.0630
0.0590 0.0513 0.0529 0.0546 0.0561 0.0567
free energy = -0.607227160817E+02 energy without entropy= -0.596598890977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 38) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2898781E-04 (-0.1417646E-05)
number of electron 87.9999948 magnetization
augmentation part 1.8907892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3647
2.7696 2.2728 1.0919 1.0919 0.7719 0.7719 0.6446 0.6446 0.4651 0.3610
0.2491 0.2491 0.2850 0.2391 0.2072 0.1789 0.1294 0.1070 0.0220 0.0226
0.0701 0.0701 0.0751 0.0721 0.0334 0.0342 0.0395 0.0435 0.0435 0.0450
0.0630 0.0590 0.0513 0.0529 0.0546 0.0560 0.0568
free energy = -0.607227450695E+02 energy without entropy= -0.596587044803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 39) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3343879E-04 (-0.5041680E-06)
number of electron 87.9999948 magnetization
augmentation part 1.8891856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3902
2.8684 2.3324 1.1148 1.1148 0.8883 0.8883 0.7734 0.7734 0.5446 0.5446
0.3692 0.2491 0.2491 0.2870 0.2429 0.2070 0.1788 0.1294 0.1070 0.0220
0.0226 0.0701 0.0701 0.0751 0.0721 0.0334 0.0342 0.0395 0.0435 0.0435
0.0450 0.0630 0.0590 0.0513 0.0529 0.0546 0.0560 0.0568
free energy = -0.607227785083E+02 energy without entropy= -0.596578853201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 40) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3411094E-04 (-0.8005222E-06)
number of electron 87.9999948 magnetization
augmentation part 1.8892581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
2.9722 2.2984 1.1378 1.1378 0.9483 0.9483 0.7949 0.7949 0.5336 0.5336
0.3718 0.3324 0.2491 0.2491 0.2885 0.2399 0.2070 0.1788 0.1294 0.1070
0.0220 0.0226 0.0701 0.0701 0.0751 0.0721 0.0334 0.0342 0.0395 0.0435
0.0435 0.0450 0.0630 0.0590 0.0513 0.0529 0.0546 0.0560 0.0568
free energy = -0.607228126192E+02 energy without entropy= -0.596579141821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 41) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1386970E-04 ( 0.3146446E-07)
number of electron 87.9999948 magnetization
augmentation part 1.8892292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4121
3.0807 2.3199 1.2139 1.2139 0.9146 0.9146 0.7250 0.7250 0.7148 0.7148
0.5888 0.4120 0.3298 0.2491 0.2491 0.2903 0.2415 0.2070 0.1788 0.1294
0.1070 0.0220 0.0226 0.0701 0.0701 0.0751 0.0721 0.0334 0.0342 0.0395
0.0435 0.0435 0.0450 0.0630 0.0590 0.0513 0.0529 0.0546 0.0560 0.0568
free energy = -0.607228264889E+02 energy without entropy= -0.596578667309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 42) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1698403E-04 (-0.3033243E-06)
number of electron 87.9999948 magnetization
augmentation part 1.8896512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4542
3.7586 2.5336 1.7020 1.1338 1.1338 0.9898 0.8705 0.8705 0.6611 0.6611
0.4939 0.4939 0.3807 0.2491 0.2491 0.3245 0.2896 0.2414 0.2070 0.1788
0.1294 0.1070 0.0220 0.0226 0.0701 0.0701 0.0751 0.0721 0.0334 0.0342
0.0395 0.0435 0.0435 0.0450 0.0630 0.0590 0.0513 0.0529 0.0546 0.0560
0.0568
free energy = -0.607228434730E+02 energy without entropy= -0.596581241732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 43) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1875145E-04 (-0.1314191E-06)
number of electron 87.9999948 magnetization
augmentation part 1.8894806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
4.1045 2.5940 1.8231 1.0297 1.0297 0.9724 0.9724 0.7607 0.7607 0.6962
0.6034 0.6034 0.4477 0.3761 0.2491 0.2491 0.3246 0.2902 0.2414 0.2070
0.1788 0.1294 0.1070 0.0220 0.0226 0.0701 0.0701 0.0751 0.0721 0.0334
0.0342 0.0395 0.0435 0.0435 0.0450 0.0630 0.0590 0.0513 0.0529 0.0546
0.0560 0.0568
free energy = -0.607228622244E+02 energy without entropy= -0.596579930139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 44) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8061638E-05 (-0.2306352E-07)
number of electron 87.9999948 magnetization
augmentation part 1.8894806 magnetization
free energy = -0.607228702861E+02 energy without entropy= -0.596579896182E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0509 2 -94.5777 3 -62.8609 4 -62.0302 5 -62.9649
6 -62.1533 7 -61.9968 8 -62.0245 9 -62.0064 10 -60.2706
11 -80.2185 12 -80.0607 13 -79.9276 14 -79.9629 15 -43.3616
16 -41.7949 17 -41.4185 18 -41.6520 19 -42.7272 20 -42.0276
21 -41.5985 22 -42.8793 23 -42.6928 24 -41.6704 25 -43.3593
26 -42.9209 27 -44.3881 28 -41.5171 29 -41.3745 30 -41.8237
31 -41.4401 32 -41.4800 33 -41.4441 34 -41.5983 35 -41.8832
36 -44.3520 37 -44.8322 38 -43.3318
E-fermi : -5.7521 XC(G=0): -2.0301 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0176 2.00000
2 -20.6713 2.00000
3 -20.6238 2.00000
4 -20.6196 2.00000
5 -16.3246 2.00000
6 -16.3125 2.00000
7 -16.2994 2.00000
8 -16.0562 2.00000
9 -15.9822 2.00000
10 -15.3458 2.00000
11 -14.5221 2.00000
12 -14.4042 2.00000
13 -14.1957 2.00000
14 -12.6902 2.00000
15 -11.1906 2.00000
16 -9.3751 2.00000
17 -8.1264 2.00000
18 -8.0281 2.00000
19 -8.0269 2.00000
20 -8.0093 2.00000
21 -8.0059 2.00000
22 -7.9674 2.00000
23 -6.4628 2.00001
24 -6.2422 2.00288
25 -6.1404 2.01921
26 -6.1026 2.03264
27 -6.0305 2.06413
28 -5.9129 1.98222
29 -5.8866 1.89985
30 -5.8735 1.84658
31 -5.8500 1.72859
32 -5.8459 1.70516
33 -5.8399 1.66950
34 -5.8324 1.62267
35 -5.8231 1.56097
36 -5.8132 1.49148
37 -5.8123 1.48489
38 -5.8095 1.46482
39 -5.7917 1.32851
40 -5.7893 1.30871
41 -5.7784 1.22055
42 -5.7744 1.18768
43 -5.7690 1.14262
44 -5.7624 1.08693
45 -5.7487 0.97107
46 -5.7388 0.88829
47 -5.7330 0.83943
48 -5.7229 0.75569
49 -5.7172 0.70994
50 -5.7024 0.59358
51 -5.6944 0.53395
52 -5.6902 0.50331
53 -5.6797 0.42996
54 -5.6767 0.40966
55 -5.6751 0.39870
56 -5.6719 0.37846
57 -5.6676 0.35111
58 -5.6642 0.32989
59 -5.6318 0.15886
60 -5.6081 0.06667
61 -5.5981 0.03603
62 -5.5863 0.00590
63 -5.5487 -0.05357
64 -5.5193 -0.06968
65 -5.4630 -0.06002
66 -5.3893 -0.02781
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.925 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.001 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.324 0.001 0.002
0.001 0.001 0.001 8.208 0.001 0.001 15.327 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.512 0.191 -0.018 -0.016 0.002 0.003 0.005 0.000
0.191 0.025 0.005 -0.002 -0.002 0.001 0.001 -0.000
-0.018 0.005 0.490 -0.025 -0.031 0.030 -0.002 -0.001
-0.016 -0.002 -0.025 0.420 -0.026 -0.002 0.027 -0.002
0.002 -0.002 -0.031 -0.026 0.513 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -153.71788 -71.05116 -216.34899 -182.93652 -170.46025 -7.64983
Hartree 811.19640 881.08768 725.95315 -119.97376 -86.36651 -16.09943
E(xc) -296.13515 -296.59405 -296.47113 -0.72715 -0.65869 0.16898
Local -1530.18167 -1683.18243 -1387.18634 298.52332 264.05554 19.96510
n-local -22.45608 -14.25141 -17.79217 3.06866 3.15404 -2.34837
augment 11.57787 11.36426 11.49310 0.35912 0.44654 0.81834
Kinetic 1157.43612 1149.07871 1157.92868 5.65649 -8.69833 8.62654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3741065 -17.6421026 -16.5173982 3.9701600 1.4723411 3.4813272
in kB -5.2998429 -5.7102579 -5.3462224 1.2850304 0.4765559 1.1268088
external PRESSURE = -5.4521077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.227E+01 -.665E+00 0.146E+02 -.233E+01 0.514E+00 -.149E+02 0.799E-01 0.213E+00 0.343E+00 0.101E-02 -.452E-03 0.143E-02
0.150E+02 -.539E+02 0.617E+02 -.150E+02 0.503E+02 -.581E+02 0.333E+00 0.334E+01 -.295E+01 -.306E-03 0.544E-03 0.771E-03
-.284E+01 0.229E+02 0.443E+01 0.310E+01 -.242E+02 -.427E+01 -.336E+00 0.152E+01 -.199E+00 0.110E-02 0.284E-03 0.312E-03
0.199E+02 -.171E+02 0.791E+01 -.301E+02 0.305E+02 -.130E+02 0.101E+02 -.134E+02 0.511E+01 -.557E-03 -.794E-03 -.180E-03
-.115E+02 0.312E+01 0.504E+01 0.127E+02 -.362E+01 -.471E+01 -.186E+01 0.880E+00 -.430E+00 -.510E-03 0.168E-02 0.849E-03
0.174E+02 -.230E+02 0.151E+02 -.224E+02 0.346E+02 -.254E+02 0.513E+01 -.122E+02 0.110E+02 0.504E-03 0.215E-03 -.410E-03
0.168E+02 -.136E+02 0.175E+02 -.318E+02 0.192E+02 -.256E+02 0.147E+02 -.532E+01 0.775E+01 -.912E-03 0.550E-03 0.961E-04
0.184E+01 -.247E+01 0.263E+02 0.136E+01 0.862E+01 -.409E+02 -.339E+01 -.645E+01 0.157E+02 -.450E-03 -.371E-03 0.145E-03
-.188E+02 0.278E+01 -.415E+01 0.342E+02 -.381E+01 -.448E+01 -.154E+02 0.106E+01 0.862E+01 0.734E-03 -.341E-03 -.614E-03
0.141E+02 0.363E+02 -.495E+02 -.146E+02 -.402E+02 0.545E+02 0.996E+00 0.406E+01 -.548E+01 -.906E-03 0.119E-02 0.217E-03
-.468E+02 -.132E+02 0.393E+02 0.553E+02 0.902E+01 -.473E+02 -.121E+02 0.554E+01 0.114E+02 -.189E-02 -.176E-02 0.121E-02
-.760E+01 0.543E+02 -.313E+02 0.792E+01 -.549E+02 0.313E+02 -.273E+00 0.883E+00 -.291E+00 -.768E-03 -.114E-03 -.402E-03
-.121E+01 -.701E+00 0.108E+01 -.134E+00 0.122E+01 0.435E+00 0.171E+01 -.517E+00 -.194E+01 0.105E-02 -.102E-02 -.246E-02
0.368E+00 -.142E+02 -.292E+02 -.277E+00 0.140E+02 0.290E+02 -.543E-01 0.243E+00 0.168E+00 0.192E-02 -.413E-03 -.249E-02
0.332E+02 -.175E+01 -.210E+02 -.377E+02 0.207E+01 0.236E+02 0.454E+01 -.353E+00 -.255E+01 -.592E-03 -.440E-05 0.393E-03
-.361E+01 -.282E+01 -.284E+01 0.351E+01 0.270E+01 0.282E+01 0.113E-01 0.217E-01 0.888E-02 0.436E-03 0.496E-03 -.329E-03
0.136E+01 0.153E+01 -.755E+00 -.140E+01 -.155E+01 0.756E+00 0.885E-02 0.145E-01 0.221E-01 0.869E-04 -.142E-04 -.935E-04
-.230E+01 -.376E+00 -.367E+01 0.168E+01 0.810E+00 0.340E+01 -.469E-01 0.683E-01 -.429E-01 -.229E-03 0.218E-03 -.988E-04
0.197E+02 -.119E+02 -.364E+01 -.232E+02 0.138E+02 0.457E+01 0.385E+01 -.227E+01 -.102E+01 0.498E-03 -.454E-03 0.150E-04
0.189E+02 -.158E+02 -.252E+02 -.165E+02 0.146E+02 0.228E+02 0.700E+00 -.233E+00 -.882E+00 -.274E-03 -.381E-03 0.192E-03
-.212E+01 -.515E+01 -.257E+01 0.212E+01 0.512E+01 0.256E+01 -.144E-01 0.100E-01 -.575E-02 -.244E-03 -.859E-04 -.105E-03
0.904E+01 0.169E+02 -.316E+02 -.975E+01 -.183E+02 0.347E+02 0.914E+00 0.188E+01 -.410E+01 -.505E-03 -.988E-03 0.197E-02
-.161E+02 0.168E+01 0.540E+01 0.197E+02 -.360E+01 -.625E+01 -.391E+01 0.195E+01 0.931E+00 0.205E-03 -.769E-03 0.687E-04
0.606E+01 0.491E+01 -.163E+01 -.592E+01 -.485E+01 0.164E+01 -.419E-01 -.150E-01 -.199E-01 0.361E-03 -.311E-03 -.470E-03
-.308E+02 0.142E+02 -.186E+02 0.354E+02 -.163E+02 0.213E+02 -.420E+01 0.216E+01 -.271E+01 -.569E-03 0.298E-03 -.230E-03
-.796E+01 0.246E+02 -.221E+02 0.928E+01 -.275E+02 0.247E+02 -.155E+01 0.348E+01 -.311E+01 -.153E-03 0.473E-03 -.748E-03
0.123E+02 -.159E+01 0.113E+02 -.166E+02 0.210E+01 -.121E+02 0.305E+01 -.215E+00 0.825E+00 -.654E-03 0.129E-03 -.228E-04
0.554E+00 -.288E+01 0.398E+01 -.517E+00 0.254E+01 -.372E+01 0.133E-01 -.383E-01 0.329E-01 -.907E-04 -.294E-04 0.268E-03
0.103E+01 0.395E+00 0.159E+01 -.104E+01 -.377E+00 -.158E+01 0.444E-02 0.752E-02 0.128E-01 -.228E-03 -.368E-04 0.937E-04
-.149E+00 -.643E+01 -.309E+01 0.603E+00 0.573E+01 0.320E+01 0.550E-01 -.771E-01 -.337E-01 -.243E-03 0.410E-04 -.196E-03
0.441E+01 0.906E+00 0.235E+00 -.429E+01 -.822E+00 -.209E+00 0.385E-01 0.123E-01 -.148E-01 0.335E-04 0.255E-04 -.168E-03
-.176E+01 -.802E+00 0.483E+01 0.188E+01 0.668E+00 -.457E+01 0.120E-01 -.753E-02 0.258E-01 0.382E-03 0.226E-03 0.378E-03
-.138E+01 -.984E+00 0.468E+01 0.138E+01 0.898E+00 -.454E+01 -.128E-01 0.651E-02 0.355E-01 -.945E-04 0.287E-03 -.109E-03
0.379E+01 -.321E+01 -.231E+01 -.375E+01 0.319E+01 0.221E+01 0.241E-02 -.784E-02 -.297E-01 -.158E-03 0.246E-03 -.294E-03
-.197E+01 -.603E+01 0.542E+01 0.192E+01 0.598E+01 -.539E+01 -.326E-01 0.918E-02 -.659E-01 0.422E-03 -.375E-03 0.548E-04
-.875E+01 -.272E+00 -.110E+02 0.109E+02 -.105E+01 0.134E+02 -.156E+01 0.907E+00 -.214E+01 -.275E-03 -.623E-04 -.392E-04
-.835E+01 -.646E+01 0.111E+02 0.105E+02 0.729E+01 -.126E+02 -.155E+01 -.774E+00 0.145E+01 -.384E-03 0.445E-04 -.927E-04
-.209E+02 0.304E+02 -.114E+02 0.239E+02 -.344E+02 0.129E+02 -.302E+01 0.403E+01 -.158E+01 0.390E-03 -.904E-03 0.270E-03
-----------------------------------------------------------------------------------------------
0.310E+01 0.959E+01 -.338E+02 0.142E-13 0.426E-13 0.142E-13 -.310E+01 -.958E+01 0.338E+02 -.186E-02 -.272E-02 -.822E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.024132 0.061599 0.112608
20.79291 3.13242 6.80814 0.283320 -0.334568 0.613544
8.32363 2.03008 10.58455 -0.080602 0.155416 -0.045900
21.92406 7.86106 1.22494 -0.004919 0.028199 -0.012713
1.72178 14.89892 7.26475 -0.581190 0.380515 -0.101890
3.85386 12.11864 11.47488 0.124570 -0.706229 0.663971
14.93343 11.85730 9.17158 -0.367084 0.260440 -0.343263
0.88181 10.98357 5.87699 -0.196518 -0.296485 1.066549
11.68965 4.88073 3.08192 0.019099 0.031103 -0.011316
20.86560 1.96203 8.14710 0.467906 0.116823 -0.525518
15.59606 5.32961 13.03632 -3.576359 1.370004 3.479200
14.83232 2.93009 0.08988 0.049398 0.343517 -0.244984
8.99473 8.26046 12.40168 0.361008 0.003082 -0.420638
7.13077 10.96528 15.67828 0.038412 0.058745 0.000845
10.69788 4.95846 3.64164 -0.008874 -0.033787 -0.016773
9.89141 13.80853 1.04416 -0.088077 -0.089317 -0.012728
6.03840 3.78772 2.17216 -0.029861 -0.006232 0.023267
2.50467 3.69708 10.20711 -0.663926 0.502710 -0.311728
7.76193 4.47207 10.78473 0.388355 -0.333813 -0.089088
14.54574 5.77603 14.17954 3.133436 -1.401484 -3.269394
16.70093 9.47788 14.67535 -0.009165 -0.023517 -0.010928
0.64811 10.49582 6.93718 0.211816 0.503154 -0.997193
8.42773 4.09391 10.61779 -0.362424 0.034456 0.079511
5.22496 7.68635 13.56912 0.089121 0.045206 -0.010756
15.81166 11.41637 9.73011 0.346605 0.091824 0.035013
4.22515 11.28608 12.21329 -0.224900 0.617053 -0.521541
11.73772 7.26650 11.74775 -1.346158 0.290914 -0.023221
15.14043 14.58387 7.14421 0.050850 -0.370051 0.294612
17.89619 8.94686 6.56969 -0.009732 0.025179 0.019940
0.40558 5.13618 9.22867 0.508589 -0.779250 0.074955
0.51877 9.67989 12.02516 0.163537 0.096863 0.011645
7.02462 13.65434 8.95610 0.135255 -0.141420 0.282606
2.29249 2.02193 3.78798 -0.010229 -0.078764 0.169553
2.32654 12.63088 0.45807 0.045307 -0.028052 -0.134653
8.20213 11.03186 10.67808 -0.075115 -0.039349 -0.032211
13.04642 6.92294 12.63700 0.628930 -0.410680 0.288040
12.55162 7.20867 11.96985 0.561004 0.052729 -0.045575
0.57591 6.99056 1.56829 0.004484 0.003466 -0.033847
-----------------------------------------------------------------------------------
total drift: 0.004345 0.000954 0.002629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.7228702861 eV
energy without entropy= -59.6579896182 energy(sigma->0) = -60.36791006
d Force =-0.2711106E+00[-0.254E+00,-0.288E+00] d Energy =-0.2705848E+00-0.526E-03
d Force = 0.7687530E+01[ 0.725E+01, 0.812E+01] d Ewald = 0.7679299E+01 0.823E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.296E+01 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 74.1092
eigenvalue spectrum of G is813.6538129.0987 57.0465 16.7762 9.4561 3.4434 3.4434 1.2561 1.2561 0.6677
0.4497 0.4497 0.1098 0.4214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2987010E+00 (-0.5710487E+01)
number of electron 87.9999935 magnetization
augmentation part 1.8928312 magnetization
free energy = -0.610215632455E+02 energy without entropy= -0.599272547701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1282535E+02 (-0.3226230E+01)
number of electron 88.0000003 magnetization
augmentation part 1.7169465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0874
0.0874
free energy = -0.738469171033E+02 energy without entropy= -0.735234822892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.8962562E+01 (-0.1107334E+01)
number of electron 87.9999915 magnetization
augmentation part 2.4749696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0927
0.1197 0.0657
free energy = -0.648843550108E+02 energy without entropy= -0.647215550501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1890666E+01 (-0.6751884E+00)
number of electron 87.9999950 magnetization
augmentation part 0.9421465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0815
0.1442 0.0709 0.0295
free energy = -0.629936887488E+02 energy without entropy= -0.624587309733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7796694E+00 (-0.3149482E+00)
number of electron 87.9999923 magnetization
augmentation part 1.9428802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1006
0.2359 0.0847 0.0587 0.0233
free energy = -0.622140193803E+02 energy without entropy= -0.613898029758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3360991E+00 (-0.3583670E+00)
number of electron 87.9999968 magnetization
augmentation part 2.1670169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0972
0.2601 0.1103 0.0556 0.0326 0.0276
free energy = -0.618779202958E+02 energy without entropy= -0.609691493411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3360616E+00 (-0.1901683E+00)
number of electron 87.9999922 magnetization
augmentation part 2.2902126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0983
0.2126 0.2126 0.0650 0.0373 0.0373 0.0250
free energy = -0.615418587346E+02 energy without entropy= -0.608018428232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2593941E+00 (-0.1442354E+00)
number of electron 87.9999954 magnetization
augmentation part 1.8606179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1249
0.3254 0.3254 0.0638 0.0638 0.0440 0.0260 0.0260
free energy = -0.612824645925E+02 energy without entropy= -0.605917553624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1722117E+00 (-0.1460467E+00)
number of electron 87.9999931 magnetization
augmentation part 1.7963607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1230
0.3475 0.3475 0.0807 0.0629 0.0474 0.0474 0.0255 0.0255
free energy = -0.611102529335E+02 energy without entropy= -0.600731768026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4749196E-01 (-0.1430232E+00)
number of electron 87.9999946 magnetization
augmentation part 2.0812127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1250
0.3698 0.3698 0.1309 0.0631 0.0609 0.0438 0.0366 0.0250 0.0250
free energy = -0.611577448958E+02 energy without entropy= -0.602144200908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2221813E-01 (-0.9569751E-01)
number of electron 87.9999937 magnetization
augmentation part 1.6524205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1365
0.4148 0.3119 0.3119 0.0752 0.0752 0.0507 0.0425 0.0335 0.0249 0.0249
free energy = -0.611355267688E+02 energy without entropy= -0.599661418969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8584542E-02 (-0.6352343E-01)
number of electron 87.9999936 magnetization
augmentation part 1.9863548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1476
0.5936 0.3148 0.3148 0.0894 0.0748 0.0645 0.0470 0.0418 0.0329 0.0249
0.0249
free energy = -0.611269422264E+02 energy without entropy= -0.601688447682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3464578E-03 (-0.5826790E-01)
number of electron 87.9999935 magnetization
augmentation part 1.9543353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1530
0.6924 0.3259 0.3259 0.1322 0.0723 0.0723 0.0560 0.0387 0.0387 0.0249
0.0249 0.0320
free energy = -0.611272886843E+02 energy without entropy= -0.601320721795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3438464E-01 (-0.4792736E-01)
number of electron 87.9999933 magnetization
augmentation part 1.9959795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
0.6787 0.3296 0.3296 0.2258 0.0919 0.0662 0.0662 0.0514 0.0249 0.0249
0.0379 0.0379 0.0304
free energy = -0.610929040425E+02 energy without entropy= -0.601113478976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1655268E-01 (-0.2090501E-01)
number of electron 87.9999940 magnetization
augmentation part 1.9080530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.6609 0.3190 0.3190 0.3305 0.1100 0.0704 0.0704 0.0516 0.0420 0.0377
0.0249 0.0249 0.0333 0.0290
free energy = -0.611094567225E+02 energy without entropy= -0.601690340226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2668164E-01 (-0.2186490E-01)
number of electron 87.9999939 magnetization
augmentation part 1.9844138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1465
0.5726 0.4125 0.3130 0.3130 0.1343 0.0773 0.0773 0.0567 0.0530 0.0249
0.0249 0.0399 0.0350 0.0350 0.0283
free energy = -0.610827750855E+02 energy without entropy= -0.600656447825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5913849E-03 (-0.9145964E-02)
number of electron 87.9999939 magnetization
augmentation part 1.9343870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1511
0.4326 0.4232 0.4232 0.3030 0.3030 0.0989 0.0752 0.0617 0.0617 0.0485
0.0249 0.0249 0.0395 0.0376 0.0324 0.0277
free energy = -0.610833664703E+02 energy without entropy= -0.600485106891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4041562E-02 (-0.3175365E-02)
number of electron 87.9999941 magnetization
augmentation part 1.9297852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1706
0.6033 0.6033 0.5040 0.2952 0.2952 0.1052 0.0769 0.0672 0.0672 0.0546
0.0249 0.0249 0.0408 0.0408 0.0360 0.0327 0.0277
free energy = -0.610874080323E+02 energy without entropy= -0.600714626265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4092459E-03 (-0.4370602E-02)
number of electron 87.9999938 magnetization
augmentation part 1.9729412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
0.7657 0.7657 0.5145 0.3063 0.3063 0.1223 0.1223 0.0714 0.0714 0.0564
0.0564 0.0407 0.0407 0.0249 0.0249 0.0360 0.0326 0.0277
free energy = -0.610878172782E+02 energy without entropy= -0.600887026541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1773824E-02 (-0.3722846E-02)
number of electron 87.9999939 magnetization
augmentation part 1.9221289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.9941 0.9941 0.5473 0.3182 0.3182 0.2000 0.1139 0.0734 0.0734 0.0627
0.0539 0.0539 0.0249 0.0249 0.0404 0.0404 0.0359 0.0326 0.0277
free energy = -0.610895911023E+02 energy without entropy= -0.600647005199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7518211E-02 (-0.4551556E-02)
number of electron 87.9999938 magnetization
augmentation part 1.9114811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2170
1.0426 1.0426 0.6014 0.3179 0.3179 0.2390 0.1292 0.1097 0.0720 0.0720
0.0621 0.0528 0.0528 0.0249 0.0249 0.0406 0.0406 0.0358 0.0326 0.0277
free energy = -0.610820728914E+02 energy without entropy= -0.600257218616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4709348E-02 (-0.3671314E-02)
number of electron 87.9999939 magnetization
augmentation part 1.9184197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
1.5005 0.8399 0.8399 0.3981 0.3166 0.3166 0.1813 0.1113 0.0718 0.0718
0.0683 0.0552 0.0552 0.0499 0.0249 0.0249 0.0405 0.0405 0.0358 0.0326
0.0277
free energy = -0.610867822389E+02 energy without entropy= -0.600290910880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6363466E-03 (-0.1760989E-02)
number of electron 87.9999938 magnetization
augmentation part 1.9128900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
1.7611 0.8224 0.8224 0.4287 0.3164 0.3164 0.1844 0.1100 0.1100 0.0722
0.0722 0.0664 0.0548 0.0548 0.0493 0.0405 0.0405 0.0249 0.0249 0.0358
0.0326 0.0277
free energy = -0.610861458923E+02 energy without entropy= -0.600382144533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4661374E-03 (-0.8307182E-03)
number of electron 87.9999939 magnetization
augmentation part 1.9122537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.9826 0.7964 0.7964 0.5035 0.3145 0.3145 0.2341 0.1934 0.1121 0.0723
0.0723 0.0665 0.0665 0.0546 0.0546 0.0492 0.0249 0.0249 0.0405 0.0405
0.0358 0.0326 0.0277
free energy = -0.610856797549E+02 energy without entropy= -0.600412422287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3050525E-03 (-0.9364743E-03)
number of electron 87.9999940 magnetization
augmentation part 1.8865373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
2.0195 0.8140 0.8140 0.5351 0.3153 0.3153 0.2976 0.1932 0.1108 0.0897
0.0719 0.0719 0.0668 0.0590 0.0538 0.0538 0.0249 0.0249 0.0487 0.0405
0.0405 0.0358 0.0326 0.0277
free energy = -0.610859848074E+02 energy without entropy= -0.600197089925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5444087E-03 (-0.3053933E-03)
number of electron 87.9999940 magnetization
augmentation part 1.8859660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2690
2.0390 0.9122 0.9122 0.5930 0.4205 0.3165 0.3165 0.2112 0.1640 0.1129
0.0775 0.0723 0.0723 0.0647 0.0562 0.0541 0.0541 0.0249 0.0249 0.0489
0.0405 0.0405 0.0358 0.0326 0.0277
free energy = -0.610854403987E+02 energy without entropy= -0.600224468190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4184701E-03 (-0.2578076E-03)
number of electron 87.9999939 magnetization
augmentation part 1.8996495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2689
2.0794 0.9382 0.9382 0.6322 0.4276 0.3163 0.3163 0.2253 0.1753 0.1117
0.1068 0.0722 0.0722 0.0727 0.0249 0.0249 0.0659 0.0277 0.0326 0.0358
0.0405 0.0405 0.0563 0.0539 0.0539 0.0488
free energy = -0.610850219285E+02 energy without entropy= -0.600311039101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 28) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3914327E-03 (-0.2530979E-03)
number of electron 87.9999939 magnetization
augmentation part 1.9007788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
2.3160 0.9511 0.9511 0.7767 0.4509 0.4509 0.3166 0.3166 0.2069 0.1656
0.1126 0.0781 0.0722 0.0722 0.0249 0.0249 0.0650 0.0277 0.0326 0.0358
0.0405 0.0405 0.0594 0.0541 0.0541 0.0489 0.0537
free energy = -0.610854133612E+02 energy without entropy= -0.600339269812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 29) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3948334E-03 (-0.2778240E-03)
number of electron 87.9999940 magnetization
augmentation part 1.8834612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2891
2.3539 0.9861 0.9861 0.7984 0.4773 0.4773 0.3162 0.3162 0.2054 0.1617
0.1162 0.1162 0.0772 0.0723 0.0723 0.0249 0.0249 0.0654 0.0277 0.0326
0.0358 0.0405 0.0405 0.0582 0.0489 0.0542 0.0542 0.0533
free energy = -0.610858081946E+02 energy without entropy= -0.600223368119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8171388E-03 (-0.8263820E-04)
number of electron 87.9999939 magnetization
augmentation part 1.8948204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2831
2.3545 0.9930 0.9930 0.7892 0.4790 0.4790 0.3162 0.3162 0.2010 0.1645
0.1645 0.1130 0.0249 0.0249 0.0781 0.0722 0.0722 0.0277 0.0326 0.0358
0.0405 0.0405 0.0666 0.0634 0.0587 0.0542 0.0542 0.0489 0.0532
free energy = -0.610849910558E+02 energy without entropy= -0.600285857801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 31) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3497995E-03 (-0.8084537E-05)
number of electron 87.9999939 magnetization
augmentation part 1.8995396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2849
2.3551 1.0040 1.0040 0.7734 0.4600 0.4600 0.4198 0.3163 0.3163 0.2106
0.1657 0.1103 0.1103 0.0770 0.0724 0.0724 0.0249 0.0249 0.0654 0.0277
0.0326 0.0358 0.0405 0.0405 0.0591 0.0583 0.0541 0.0541 0.0489 0.0530
free energy = -0.610853408553E+02 energy without entropy= -0.600317416205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 32) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.4268591E-04 ( 0.3381673E-05)
number of electron 87.9999939 magnetization
augmentation part 1.8983665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.3563 1.0089 1.0089 0.7980 0.5336 0.5336 0.4076 0.3163 0.3163 0.2330
0.2001 0.1631 0.1139 0.1139 0.0771 0.0723 0.0723 0.0249 0.0249 0.0277
0.0326 0.0358 0.0405 0.0405 0.0657 0.0489 0.0585 0.0583 0.0541 0.0541
0.0530
free energy = -0.610852981694E+02 energy without entropy= -0.600301209784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 33) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4051999E-04 (-0.1279406E-07)
number of electron 87.9999939 magnetization
augmentation part 1.8978546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
2.4094 1.1638 0.9977 0.9977 0.8250 0.8250 0.4012 0.4012 0.3163 0.3163
0.2084 0.1644 0.1131 0.1131 0.0249 0.0249 0.0771 0.0723 0.0723 0.0277
0.0326 0.0358 0.0405 0.0405 0.0657 0.0489 0.0541 0.0541 0.0530 0.0608
0.0588 0.0568
free energy = -0.610853386894E+02 energy without entropy= -0.600299518409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 34) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4788794E-06 ( 0.1426063E-05)
number of electron 87.9999939 magnetization
augmentation part 1.8978546 magnetization
free energy = -0.610853391683E+02 energy without entropy= -0.600302359106E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0545 2 -94.5552 3 -62.8600 4 -62.0138 5 -62.9747
6 -62.1417 7 -61.9826 8 -61.9855 9 -61.9986 10 -60.2436
11 -80.1869 12 -80.0521 13 -79.9392 14 -79.9658 15 -43.4063
16 -41.7996 17 -41.4189 18 -41.6733 19 -42.6338 20 -41.9338
21 -41.5979 22 -43.0883 23 -42.6192 24 -41.6808 25 -43.4585
26 -42.9751 27 -44.4433 28 -41.5270 29 -41.3726 30 -41.8308
31 -41.4384 32 -41.4598 33 -41.4413 34 -41.5998 35 -41.9048
36 -44.3846 37 -44.8863 38 -43.4174
E-fermi : -5.7526 XC(G=0): -2.0311 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0646 2.00000
2 -20.6670 2.00000
3 -20.6271 2.00000
4 -20.6246 2.00000
5 -16.3674 2.00000
6 -16.3649 2.00000
7 -16.3538 2.00000
8 -16.1310 2.00000
9 -16.0935 2.00000
10 -15.3616 2.00000
11 -14.4667 2.00000
12 -14.4554 2.00000
13 -14.1938 2.00000
14 -12.6919 2.00000
15 -11.1560 2.00000
16 -9.3490 2.00000
17 -8.2571 2.00000
18 -8.0271 2.00000
19 -8.0266 2.00000
20 -8.0136 2.00000
21 -8.0087 2.00000
22 -7.9700 2.00000
23 -6.4478 2.00001
24 -6.2443 2.00278
25 -6.1529 2.01592
26 -6.1335 2.02150
27 -6.0206 2.06743
28 -5.9188 1.99506
29 -5.8960 1.93149
30 -5.8749 1.85035
31 -5.8547 1.75141
32 -5.8489 1.71932
33 -5.8400 1.66703
34 -5.8347 1.63391
35 -5.8285 1.59418
36 -5.8133 1.48871
37 -5.8122 1.48044
38 -5.8102 1.46600
39 -5.7939 1.34144
40 -5.7889 1.30201
41 -5.7781 1.21349
42 -5.7755 1.19275
43 -5.7716 1.16021
44 -5.7567 1.03468
45 -5.7477 0.95858
46 -5.7368 0.86655
47 -5.7294 0.80527
48 -5.7221 0.74500
49 -5.7151 0.68862
50 -5.7030 0.59424
51 -5.6961 0.54210
52 -5.6893 0.49305
53 -5.6802 0.42942
54 -5.6773 0.41039
55 -5.6754 0.39741
56 -5.6724 0.37799
57 -5.6696 0.36049
58 -5.6641 0.32611
59 -5.6343 0.16775
60 -5.6117 0.07713
61 -5.5985 0.03580
62 -5.5891 0.01126
63 -5.5467 -0.05587
64 -5.5284 -0.06713
65 -5.4629 -0.05975
66 -5.4067 -0.03455
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.926 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.001 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.324 0.001 0.002
0.001 0.001 0.001 8.208 0.001 0.001 15.328 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.510 0.191 -0.017 -0.017 0.002 0.003 0.005 0.000
0.191 0.025 0.004 -0.001 -0.002 0.001 0.001 -0.000
-0.017 0.004 0.490 -0.022 -0.031 0.030 -0.002 -0.001
-0.017 -0.001 -0.022 0.417 -0.026 -0.002 0.027 -0.002
0.002 -0.002 -0.031 -0.026 0.515 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
0.000 -0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -153.42410 -71.35281 -212.08639 -186.76571 -171.52647 -5.16012
Hartree 810.80156 883.43947 727.94258 -121.53428 -86.44946 -13.94957
E(xc) -296.43798 -296.92297 -296.77534 -0.73683 -0.65115 0.15871
Local -1529.93535 -1685.74345 -1392.52924 303.76148 264.52011 15.61662
n-local -23.31110 -15.24792 -18.37577 3.24307 3.11153 -2.03565
augment 11.61350 11.37298 11.51153 0.38090 0.45190 0.73387
Kinetic 1158.98668 1151.79243 1158.78175 5.44475 -8.55816 8.22815
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8004906 -16.7559670 -15.6245827 3.7933887 0.8982998 3.5920048
in kB -5.1141794 -5.4234405 -5.0572429 1.2278144 0.2907547 1.1626321
external PRESSURE = -5.1982876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.220E+01 -.589E+00 0.147E+02 -.225E+01 0.445E+00 -.149E+02 0.788E-01 0.215E+00 0.350E+00 -.541E-02 -.816E-02 -.832E-02
0.167E+02 -.539E+02 0.630E+02 -.166E+02 0.503E+02 -.592E+02 0.188E+00 0.335E+01 -.329E+01 0.844E-02 -.313E-01 0.333E-01
-.305E+01 0.217E+02 0.441E+01 0.331E+01 -.227E+02 -.422E+01 -.341E+00 0.981E+00 -.258E+00 0.193E-02 0.876E-02 -.207E-02
0.202E+02 -.174E+02 0.808E+01 -.305E+02 0.311E+02 -.133E+02 0.101E+02 -.134E+02 0.509E+01 -.433E-02 -.146E-01 0.493E-02
-.124E+02 0.429E+01 0.516E+01 0.138E+02 -.497E+01 -.485E+01 -.199E+01 0.112E+01 -.411E+00 -.311E-01 0.271E-01 0.156E-02
0.177E+02 -.235E+02 0.154E+02 -.227E+02 0.352E+02 -.257E+02 0.512E+01 -.123E+02 0.109E+02 -.335E-01 0.770E-02 -.181E-01
0.172E+02 -.139E+02 0.178E+02 -.325E+02 0.196E+02 -.261E+02 0.147E+02 -.535E+01 0.782E+01 0.137E-01 -.448E-02 0.252E-02
0.137E+01 -.379E+01 0.270E+02 0.201E+01 0.105E+02 -.420E+02 -.347E+01 -.685E+01 0.155E+02 -.113E-01 0.586E-02 0.370E-02
-.190E+02 0.268E+01 -.394E+01 0.345E+02 -.368E+01 -.475E+01 -.154E+02 0.102E+01 0.862E+01 0.132E-01 -.641E-02 -.510E-02
0.138E+02 0.356E+02 -.510E+02 -.142E+02 -.394E+02 0.559E+02 0.968E+00 0.371E+01 -.536E+01 0.790E-02 0.751E-02 -.153E-01
-.474E+02 -.119E+02 0.398E+02 0.567E+02 0.741E+01 -.490E+02 -.132E+02 0.611E+01 0.128E+02 0.631E-02 -.484E-01 0.316E-01
-.812E+01 0.536E+02 -.305E+02 0.841E+01 -.541E+02 0.305E+02 -.276E+00 0.810E+00 -.256E+00 0.212E-01 0.464E-02 0.336E-02
-.218E+01 0.220E+00 0.136E+01 0.105E+01 0.172E+00 0.163E+00 0.136E+01 -.264E+00 -.193E+01 0.270E-01 -.410E-01 -.137E-01
0.415E+00 -.144E+02 -.296E+02 -.331E+00 0.142E+02 0.294E+02 -.333E-01 0.266E+00 0.180E+00 -.780E-02 -.109E-01 0.170E-01
0.334E+02 -.171E+01 -.211E+02 -.381E+02 0.203E+01 0.238E+02 0.461E+01 -.348E+00 -.258E+01 0.472E-02 -.115E-02 -.214E-02
-.367E+01 -.290E+01 -.286E+01 0.356E+01 0.277E+01 0.283E+01 0.111E-01 0.214E-01 0.881E-02 0.743E-02 0.758E-02 0.191E-02
0.136E+01 0.153E+01 -.746E+00 -.139E+01 -.155E+01 0.745E+00 0.887E-02 0.146E-01 0.220E-01 -.266E-02 0.787E-03 0.205E-02
-.227E+01 -.352E+00 -.369E+01 0.163E+01 0.813E+00 0.342E+01 -.508E-01 0.710E-01 -.442E-01 -.763E-02 -.190E-02 -.408E-02
0.199E+02 -.118E+02 -.375E+01 -.240E+02 0.142E+02 0.486E+01 0.406E+01 -.242E+01 -.109E+01 -.211E-02 0.701E-02 -.717E-03
0.203E+02 -.164E+02 -.278E+02 -.179E+02 0.153E+02 0.253E+02 0.832E+00 -.299E+00 -.105E+01 0.289E-02 -.114E-01 0.387E-02
-.215E+01 -.516E+01 -.258E+01 0.215E+01 0.513E+01 0.258E+01 -.146E-01 0.988E-02 -.582E-02 0.274E-02 -.212E-02 0.482E-03
0.929E+01 0.178E+02 -.322E+02 -.102E+02 -.196E+02 0.360E+02 0.992E+00 0.210E+01 -.436E+01 -.428E-02 -.286E-02 0.647E-02
-.164E+02 0.281E+01 0.547E+01 0.206E+02 -.513E+01 -.649E+01 -.412E+01 0.216E+01 0.994E+00 0.790E-03 0.101E-01 -.687E-03
0.619E+01 0.496E+01 -.173E+01 -.604E+01 -.489E+01 0.173E+01 -.414E-01 -.148E-01 -.196E-01 -.643E-02 -.781E-02 -.460E-03
-.312E+02 0.142E+02 -.188E+02 0.360E+02 -.165E+02 0.218E+02 -.433E+01 0.220E+01 -.279E+01 0.885E-02 -.295E-02 0.302E-02
-.798E+01 0.249E+02 -.221E+02 0.938E+01 -.280E+02 0.249E+02 -.157E+01 0.356E+01 -.315E+01 -.252E-02 -.152E-01 0.871E-02
0.130E+02 -.140E+01 0.117E+02 -.174E+02 0.180E+01 -.127E+02 0.310E+01 -.148E+00 0.924E+00 0.282E-02 -.233E-02 0.287E-03
0.569E+00 -.274E+01 0.385E+01 -.538E+00 0.242E+01 -.361E+01 0.129E-01 -.356E-01 0.309E-01 0.470E-02 0.323E-02 -.837E-03
0.103E+01 0.412E+00 0.158E+01 -.105E+01 -.391E+00 -.158E+01 0.469E-02 0.758E-02 0.130E-01 0.328E-02 -.247E-02 -.116E-03
0.975E-01 -.624E+01 -.292E+01 0.411E+00 0.555E+01 0.308E+01 0.644E-01 -.722E-01 -.240E-01 -.377E-02 -.676E-02 -.360E-02
0.446E+01 0.915E+00 0.226E+00 -.433E+01 -.825E+00 -.200E+00 0.388E-01 0.126E-01 -.152E-01 -.519E-02 -.328E-02 -.370E-03
-.169E+01 -.615E+00 0.487E+01 0.182E+01 0.548E+00 -.461E+01 0.122E-01 -.254E-03 0.256E-01 -.259E-02 0.466E-03 -.541E-02
-.144E+01 -.989E+00 0.479E+01 0.145E+01 0.896E+00 -.465E+01 -.135E-01 0.612E-02 0.370E-01 -.492E-02 0.126E-02 0.480E-02
0.378E+01 -.320E+01 -.230E+01 -.373E+01 0.318E+01 0.220E+01 0.240E-02 -.784E-02 -.294E-01 -.825E-02 0.187E-02 0.298E-02
-.191E+01 -.644E+01 0.573E+01 0.189E+01 0.631E+01 -.563E+01 -.288E-01 0.355E-03 -.610E-01 0.293E-02 -.238E-02 -.551E-02
-.818E+01 -.318E+00 -.108E+02 0.105E+02 -.111E+01 0.133E+02 -.156E+01 0.941E+00 -.211E+01 0.248E-02 -.379E-02 0.110E-02
-.802E+01 -.713E+01 0.106E+02 0.101E+02 0.813E+01 -.120E+02 -.160E+01 -.886E+00 0.132E+01 0.272E-02 -.289E-02 0.626E-03
-.211E+02 0.307E+02 -.114E+02 0.243E+02 -.350E+02 0.131E+02 -.309E+01 0.414E+01 -.162E+01 -.913E-02 0.608E-02 -.225E-02
-----------------------------------------------------------------------------------------------
0.486E+01 0.969E+01 -.343E+02 0.142E-13 0.000E+00 0.178E-14 -.485E+01 -.955E+01 0.343E+02 -.689E-02 -.135E+00 0.454E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.023567 0.062245 0.113612
20.77910 3.09554 6.78445 0.280939 -0.271844 0.467246
8.32144 1.98756 10.57723 -0.082291 0.014019 -0.069878
21.92708 7.85798 1.22684 -0.149708 0.222877 -0.087224
1.69960 14.97782 7.27165 -0.658403 0.468423 -0.092338
3.85327 12.11651 11.47405 0.076819 -0.614205 0.572493
14.93862 11.84383 9.17982 -0.573358 0.351974 -0.469642
0.87558 10.96028 5.88582 -0.099557 -0.112644 0.571627
11.68759 4.88193 3.08270 0.133271 0.022201 -0.076183
20.88135 1.95181 8.13327 0.534135 -0.040532 -0.431513
15.56237 5.35234 13.04356 -3.784084 1.527282 3.704641
14.82826 2.90970 0.10582 0.040308 0.312637 -0.222758
8.93891 8.29121 12.39509 0.255207 0.087265 -0.423070
7.14378 10.97118 15.68649 0.043152 0.065951 0.000931
10.69993 4.95717 3.64001 -0.121863 -0.026191 0.046406
9.88599 13.80211 1.04413 -0.093247 -0.094923 -0.013451
6.03792 3.78763 2.17256 -0.029144 -0.006165 0.022522
2.51460 3.70559 10.21892 -0.695090 0.529796 -0.321241
7.77010 4.48478 10.78340 -0.037302 -0.041157 0.018194
14.57619 5.78060 14.15610 3.282276 -1.489577 -3.498918
16.70048 9.47682 14.67486 -0.010185 -0.024618 -0.011870
0.64380 10.46448 6.91324 0.105451 0.288931 -0.510452
8.41539 4.11114 10.61976 0.050680 -0.152869 -0.025666
5.22969 7.68385 13.56612 0.105561 0.046966 -0.018266
15.80985 11.41033 9.73460 0.557109 -0.023152 0.178535
4.22175 11.28451 12.20356 -0.180080 0.520355 -0.429441
11.76288 7.25055 11.73567 -1.271684 0.247685 -0.078180
15.13978 14.60454 7.12816 0.048239 -0.347778 0.276515
17.89607 8.94779 6.57035 -0.009920 0.025611 0.020215
0.42436 5.15643 9.25446 0.569111 -0.761601 0.124914
0.52536 9.68449 12.02327 0.166246 0.099123 0.009857
7.02199 13.67780 8.95568 0.132175 -0.067806 0.273926
2.29150 2.01779 3.79809 -0.013868 -0.084964 0.183831
2.32140 12.63213 0.46435 0.044221 -0.028108 -0.132809
8.21022 11.00119 10.69516 -0.045957 -0.133701 0.030370
13.06136 6.91425 12.63793 0.747333 -0.492453 0.366174
12.56703 7.21161 11.97806 0.510382 0.111781 -0.111114
0.57327 6.99397 1.56619 0.149558 -0.190833 0.042009
-----------------------------------------------------------------------------------
total drift: 0.010791 0.009598 0.013822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.0853391683 eV
energy without entropy= -60.0302359106 energy(sigma->0) = -60.73363808
d Force = 0.3620207E+00[ 0.379E+00, 0.345E+00] d Energy = 0.3624689E+00-0.448E-03
d Force =-0.4255444E+01[-0.458E+01,-0.393E+01] d Ewald =-0.4254705E+01-0.740E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.317E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 83.7955
eigenvalue spectrum of G is955.2459135.0303 96.0628 34.8773 18.0273 6.3276 4.6681 2.1130 0.7149 0.4179
0.4179 0.1126 1.0627 1.0627 0.7912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8022531E-01 (-0.1580725E+01)
number of electron 87.9999933 magnetization
augmentation part 1.8910795 magnetization
free energy = -0.610051133825E+02 energy without entropy= -0.599333574669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1090622E+01 (-0.3789081E+00)
number of electron 87.9999914 magnetization
augmentation part 2.5140743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0474
0.0474
free energy = -0.620957355617E+02 energy without entropy= -0.614405733115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5246041E+00 (-0.2319123E+00)
number of electron 87.9999961 magnetization
augmentation part 1.0629813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0501
0.0835 0.0167
free energy = -0.615711314214E+02 energy without entropy= -0.605996137098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2941939E+00 (-0.1820304E+00)
number of electron 87.9999919 magnetization
augmentation part 1.9285305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0604
0.1261 0.0396 0.0156
free energy = -0.612769374724E+02 energy without entropy= -0.604370220273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1319392E+00 (-0.1203654E+00)
number of electron 87.9999925 magnetization
augmentation part 2.0903238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0554
0.1343 0.0473 0.0252 0.0147
free energy = -0.611449982465E+02 energy without entropy= -0.602624088841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1207832E+00 (-0.6273969E-01)
number of electron 87.9999947 magnetization
augmentation part 1.8070910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0501
0.1325 0.0437 0.0437 0.0153 0.0153
free energy = -0.610242150828E+02 energy without entropy= -0.599856396886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3499492E-02 (-0.4832296E-01)
number of electron 87.9999925 magnetization
augmentation part 1.8206249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0788
0.2125 0.1489 0.0575 0.0253 0.0155 0.0129
free energy = -0.610207155909E+02 energy without entropy= -0.599501755856E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9697137E-01 (-0.3321708E-01)
number of electron 87.9999943 magnetization
augmentation part 1.8807923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1261
0.5949 0.1287 0.0639 0.0423 0.0245 0.0154 0.0130
free energy = -0.611176869600E+02 energy without entropy= -0.600847431819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3490921E-01 (-0.6204647E-01)
number of electron 87.9999930 magnetization
augmentation part 1.9920324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1242
0.6724 0.1255 0.0707 0.0467 0.0130 0.0154 0.0248 0.0248
free energy = -0.610827777497E+02 energy without entropy= -0.600803149546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6812066E-01 (-0.2964631E-01)
number of electron 87.9999932 magnetization
augmentation part 1.9391541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.7103 0.1447 0.1447 0.0561 0.0439 0.0130 0.0154 0.0255 0.0232
free energy = -0.610146570923E+02 energy without entropy= -0.599799181288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2257093E-01 (-0.8667783E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9317221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.7943 0.3714 0.1404 0.0565 0.0472 0.0369 0.0130 0.0154 0.0253 0.0228
free energy = -0.610372280244E+02 energy without entropy= -0.599882333648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6377548E-02 (-0.1082006E-01)
number of electron 87.9999930 magnetization
augmentation part 1.9526521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
0.8570 0.5058 0.1347 0.0806 0.0605 0.0458 0.0130 0.0154 0.0317 0.0256
0.0228
free energy = -0.610308504763E+02 energy without entropy= -0.600146808218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3045338E-02 (-0.4691135E-02)
number of electron 87.9999930 magnetization
augmentation part 1.9182955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1670
0.8444 0.6139 0.1376 0.1376 0.0628 0.0532 0.0453 0.0130 0.0154 0.0322
0.0255 0.0227
free energy = -0.610278051380E+02 energy without entropy= -0.600095884236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7223951E-03 (-0.1686575E-02)
number of electron 87.9999931 magnetization
augmentation part 1.9401135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
0.8744 0.8744 0.2604 0.1427 0.0745 0.0574 0.0463 0.0130 0.0154 0.0393
0.0317 0.0256 0.0227
free energy = -0.610285275330E+02 energy without entropy= -0.599695526550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7688922E-03 (-0.3143055E-02)
number of electron 87.9999931 magnetization
augmentation part 1.9129836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
1.0504 1.0504 0.3381 0.1398 0.0987 0.0641 0.0577 0.0459 0.0130 0.0154
0.0227 0.0256 0.0316 0.0364
free energy = -0.610277586408E+02 energy without entropy= -0.599839441849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2191717E-03 (-0.1473269E-02)
number of electron 87.9999932 magnetization
augmentation part 1.8905965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.1595 1.1595 0.3855 0.1403 0.1403 0.0756 0.0600 0.0545 0.0462 0.0130
0.0154 0.0227 0.0256 0.0316 0.0361
free energy = -0.610275394691E+02 energy without entropy= -0.599561152165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4968244E-03 (-0.1725050E-02)
number of electron 87.9999932 magnetization
augmentation part 1.9126801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2365
1.5667 0.9811 0.4489 0.1779 0.1539 0.0917 0.0673 0.0576 0.0130 0.0154
0.0486 0.0458 0.0227 0.0256 0.0316 0.0361
free energy = -0.610280362936E+02 energy without entropy= -0.599811360680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4343952E-03 (-0.9709031E-03)
number of electron 87.9999933 magnetization
augmentation part 1.8811966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
1.7782 0.8786 0.5561 0.2281 0.1512 0.1108 0.0800 0.0614 0.0564 0.0130
0.0154 0.0449 0.0449 0.0227 0.0256 0.0361 0.0316
free energy = -0.610276018984E+02 energy without entropy= -0.599602379240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 19) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.9310705E-03 (-0.6193849E-03)
number of electron 87.9999932 magnetization
augmentation part 1.8997481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2443
1.8670 0.7311 0.7139 0.2483 0.1672 0.1336 0.1120 0.0733 0.0130 0.0154
0.0606 0.0558 0.0227 0.0256 0.0457 0.0439 0.0361 0.0316
free energy = -0.610266708278E+02 energy without entropy= -0.599667346256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5113874E-03 (-0.2949549E-03)
number of electron 87.9999932 magnetization
augmentation part 1.8946511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
2.0193 0.7731 0.7731 0.3378 0.2182 0.1471 0.1182 0.0774 0.0638 0.0130
0.0154 0.0573 0.0543 0.0227 0.0256 0.0456 0.0437 0.0316 0.0361
free energy = -0.610271822152E+02 energy without entropy= -0.599635784502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2798568E-03 (-0.1350315E-03)
number of electron 87.9999932 magnetization
augmentation part 1.9053977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2568
2.0485 0.7906 0.7906 0.3893 0.2402 0.1500 0.1219 0.1219 0.0770 0.0130
0.0154 0.0623 0.0569 0.0532 0.0227 0.0256 0.0457 0.0435 0.0316 0.0361
free energy = -0.610269023584E+02 energy without entropy= -0.599718667604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3248624E-03 (-0.1181136E-03)
number of electron 87.9999932 magnetization
augmentation part 1.9006534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
2.1685 0.8180 0.8180 0.6894 0.3012 0.1878 0.1471 0.1187 0.0779 0.0130
0.0154 0.0227 0.0256 0.0639 0.0592 0.0552 0.0316 0.0361 0.0457 0.0434
0.0503
free energy = -0.610272272208E+02 energy without entropy= -0.599712059155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1917156E-03 (-0.8318702E-04)
number of electron 87.9999932 magnetization
augmentation part 1.9030043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2824
2.2439 0.8696 0.8696 0.7872 0.3175 0.1986 0.1499 0.1198 0.1198 0.0773
0.0130 0.0154 0.0227 0.0256 0.0631 0.0316 0.0581 0.0549 0.0361 0.0458
0.0434 0.0495
free energy = -0.610270355052E+02 energy without entropy= -0.599679237701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1577047E-03 (-0.4997122E-04)
number of electron 87.9999933 magnetization
augmentation part 1.8983995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
2.2812 0.9083 0.9083 0.8061 0.3312 0.2100 0.1601 0.1344 0.1232 0.0774
0.0130 0.0154 0.0227 0.0256 0.0316 0.0361 0.0628 0.0573 0.0573 0.0555
0.0457 0.0435 0.0486
free energy = -0.610271932098E+02 energy without entropy= -0.599689941945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 25) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1698544E-03 (-0.2790216E-04)
number of electron 87.9999932 magnetization
augmentation part 1.8994562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
2.3093 0.9637 0.9637 0.7772 0.3611 0.2335 0.1974 0.1385 0.1385 0.1236
0.0775 0.0130 0.0154 0.0227 0.0256 0.0635 0.0316 0.0361 0.0594 0.0556
0.0524 0.0435 0.0458 0.0476
free energy = -0.610270233555E+02 energy without entropy= -0.599662879560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 26) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1080430E-03 (-0.1463526E-04)
number of electron 87.9999932 magnetization
augmentation part 1.8989939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
2.3829 1.1034 1.1034 0.6365 0.6365 0.3042 0.2109 0.1477 0.1454 0.1233
0.0775 0.0130 0.0154 0.0227 0.0256 0.0682 0.0633 0.0316 0.0361 0.0582
0.0550 0.0509 0.0435 0.0458 0.0470
free energy = -0.610271313984E+02 energy without entropy= -0.599677545211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 27) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.7137093E-05 (-0.1332674E-04)
number of electron 87.9999932 magnetization
augmentation part 1.9002175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
2.3999 1.1180 1.1180 0.6544 0.6544 0.3088 0.2072 0.1588 0.1393 0.1245
0.0945 0.0130 0.0154 0.0777 0.0227 0.0256 0.0316 0.0361 0.0659 0.0623
0.0591 0.0552 0.0515 0.0435 0.0458 0.0469
free energy = -0.610271242614E+02 energy without entropy= -0.599683464367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 28) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4097606E-05 (-0.5832085E-05)
number of electron 87.9999932 magnetization
augmentation part 1.9002175 magnetization
free energy = -0.610271283590E+02 energy without entropy= -0.599690131415E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0550 2 -94.5523 3 -62.8605 4 -62.0112 5 -62.9754
6 -62.1380 7 -61.9806 8 -61.9725 9 -61.9988 10 -60.2424
11 -80.1825 12 -80.0515 13 -79.9383 14 -79.9655 15 -43.4080
16 -41.8016 17 -41.4194 18 -41.6655 19 -42.7246 20 -41.9284
21 -41.5979 22 -43.1533 23 -42.7135 24 -41.6824 25 -43.4683
26 -42.9775 27 -44.4550 28 -41.5281 29 -41.3729 30 -41.8262
31 -41.4395 32 -41.4603 33 -41.4423 34 -41.5987 35 -41.8981
36 -44.3993 37 -44.9024 38 -43.4363
E-fermi : -5.7527 XC(G=0): -2.0278 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0635 2.00000
2 -20.6667 2.00000
3 -20.6266 2.00000
4 -20.6243 2.00000
5 -16.3797 2.00000
6 -16.3714 2.00000
7 -16.3551 2.00000
8 -16.1756 2.00000
9 -16.0937 2.00000
10 -15.3687 2.00000
11 -14.4730 2.00000
12 -14.4719 2.00000
13 -14.1968 2.00000
14 -12.6922 2.00000
15 -11.2230 2.00000
16 -9.3443 2.00000
17 -8.2581 2.00000
18 -8.0269 2.00000
19 -8.0267 2.00000
20 -8.0142 2.00000
21 -8.0092 2.00000
22 -7.9704 2.00000
23 -6.4301 2.00002
24 -6.2383 2.00317
25 -6.1492 2.01689
26 -6.1329 2.02171
27 -6.0191 2.06784
28 -5.9178 1.99259
29 -5.8950 1.92774
30 -5.8753 1.85172
31 -5.8547 1.75116
32 -5.8490 1.71975
33 -5.8395 1.66351
34 -5.8344 1.63205
35 -5.8282 1.59129
36 -5.8127 1.48394
37 -5.8119 1.47819
38 -5.8101 1.46442
39 -5.7939 1.34113
40 -5.7889 1.30158
41 -5.7783 1.21477
42 -5.7757 1.19330
43 -5.7718 1.16094
44 -5.7567 1.03383
45 -5.7483 0.96310
46 -5.7369 0.86696
47 -5.7294 0.80482
48 -5.7223 0.74600
49 -5.7150 0.68723
50 -5.7031 0.59489
51 -5.6959 0.54033
52 -5.6893 0.49275
53 -5.6803 0.43002
54 -5.6775 0.41104
55 -5.6756 0.39839
56 -5.6726 0.37881
57 -5.6696 0.35975
58 -5.6644 0.32753
59 -5.6343 0.16764
60 -5.6131 0.08187
61 -5.5997 0.03891
62 -5.5907 0.01505
63 -5.5461 -0.05637
64 -5.5355 -0.06376
65 -5.4641 -0.06021
66 -5.4108 -0.03628
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.001 0.001 0.000
27.887 38.926 0.000 0.001 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.001 0.000 4.398 0.000 0.001 8.208 0.001
0.000 0.000 0.000 0.000 4.397 0.001 0.001 8.205
0.001 0.001 8.206 0.001 0.001 15.324 0.001 0.002
0.001 0.001 0.001 8.208 0.001 0.001 15.328 0.001
0.000 0.000 0.001 0.001 8.205 0.002 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
1.510 0.191 -0.017 -0.017 0.002 0.003 0.005 -0.000
0.191 0.025 0.004 -0.001 -0.002 0.001 0.001 -0.000
-0.017 0.004 0.491 -0.021 -0.031 0.030 -0.002 -0.001
-0.017 -0.001 -0.021 0.418 -0.026 -0.002 0.027 -0.002
0.002 -0.002 -0.031 -0.026 0.517 -0.001 -0.002 0.032
0.003 0.001 0.030 -0.002 -0.001 0.002 -0.000 -0.000
0.005 0.001 -0.002 0.027 -0.002 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.002 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -153.69751 -75.54582 -208.91618 -185.98284 -171.41432 -5.22531
Hartree 810.45483 880.50190 729.33410 -120.68515 -86.51085 -14.06588
E(xc) -296.52188 -297.02704 -296.84478 -0.73497 -0.64601 0.16006
Local -1529.22948 -1678.38501 -1397.32506 302.03054 264.56254 15.59984
n-local -23.47643 -15.23213 -18.62708 3.29970 3.11453 -2.07935
augment 11.59960 11.37762 11.50648 0.37768 0.44338 0.73561
Kinetic 1159.44159 1151.90419 1159.48808 5.24561 -8.68927 8.41183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5229828 -16.4999816 -15.4781388 3.5505667 0.8599911 3.5367994
in kB -5.0243578 -5.3405852 -5.0098430 1.1492197 0.2783552 1.1447636
external PRESSURE = -5.1249287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.220E+01 -.602E+00 0.146E+02 -.225E+01 0.450E+00 -.148E+02 0.776E-01 0.215E+00 0.348E+00 0.334E-03 -.209E-03 -.755E-03
0.166E+02 -.536E+02 0.636E+02 -.165E+02 0.500E+02 -.597E+02 0.204E+00 0.340E+01 -.339E+01 -.648E-04 0.131E-01 -.232E-01
-.307E+01 0.219E+02 0.436E+01 0.332E+01 -.229E+02 -.418E+01 -.342E+00 0.977E+00 -.252E+00 0.315E-02 0.143E-02 -.774E-03
0.203E+02 -.176E+02 0.816E+01 -.306E+02 0.312E+02 -.134E+02 0.101E+02 -.134E+02 0.510E+01 -.121E-02 -.137E-02 0.158E-01
-.124E+02 0.435E+01 0.522E+01 0.137E+02 -.499E+01 -.490E+01 -.195E+01 0.113E+01 -.412E+00 0.738E-02 -.238E-01 -.313E-02
0.176E+02 -.230E+02 0.153E+02 -.228E+02 0.345E+02 -.258E+02 0.524E+01 -.121E+02 0.111E+02 0.468E-02 0.753E-02 -.123E-01
0.172E+02 -.140E+02 0.179E+02 -.325E+02 0.197E+02 -.263E+02 0.146E+02 -.540E+01 0.786E+01 0.989E-04 0.470E-02 -.665E-02
0.133E+01 -.391E+01 0.274E+02 0.205E+01 0.105E+02 -.426E+02 -.344E+01 -.666E+01 0.156E+02 -.201E-02 -.160E-02 0.564E-02
-.190E+02 0.273E+01 -.392E+01 0.346E+02 -.374E+01 -.479E+01 -.154E+02 0.104E+01 0.863E+01 0.196E-02 -.210E-02 0.517E-03
0.138E+02 0.356E+02 -.513E+02 -.143E+02 -.393E+02 0.563E+02 0.984E+00 0.372E+01 -.541E+01 0.781E-02 -.215E-01 0.624E-02
-.473E+02 -.119E+02 0.397E+02 0.568E+02 0.733E+01 -.489E+02 -.132E+02 0.611E+01 0.129E+02 -.720E-02 -.916E-02 0.424E-02
-.805E+01 0.535E+02 -.303E+02 0.836E+01 -.539E+02 0.304E+02 -.274E+00 0.802E+00 -.251E+00 -.280E-02 -.301E-02 0.161E-02
-.194E+01 0.388E-01 0.140E+01 0.820E+00 0.325E+00 0.115E+00 0.136E+01 -.281E+00 -.192E+01 0.141E-01 -.310E-03 -.110E-01
0.564E+00 -.144E+02 -.292E+02 -.507E+00 0.142E+02 0.290E+02 -.162E-01 0.272E+00 0.191E+00 0.210E-02 0.579E-02 0.265E-02
0.334E+02 -.173E+01 -.211E+02 -.381E+02 0.206E+01 0.238E+02 0.461E+01 -.352E+00 -.259E+01 -.208E-02 -.235E-03 0.186E-02
-.365E+01 -.293E+01 -.280E+01 0.354E+01 0.281E+01 0.278E+01 0.109E-01 0.213E-01 0.862E-02 0.631E-03 0.141E-02 -.662E-03
0.136E+01 0.154E+01 -.737E+00 -.140E+01 -.156E+01 0.737E+00 0.887E-02 0.146E-01 0.220E-01 0.921E-03 -.148E-03 0.754E-03
-.219E+01 -.388E+00 -.366E+01 0.157E+01 0.830E+00 0.340E+01 -.461E-01 0.677E-01 -.421E-01 0.160E-02 -.122E-02 -.838E-03
0.201E+02 -.120E+02 -.381E+01 -.248E+02 0.147E+02 0.506E+01 0.424E+01 -.251E+01 -.113E+01 0.239E-02 -.390E-02 -.171E-02
0.204E+02 -.164E+02 -.277E+02 -.180E+02 0.152E+02 0.253E+02 0.840E+00 -.300E+00 -.105E+01 -.199E-02 -.147E-02 0.178E-02
-.215E+01 -.517E+01 -.258E+01 0.215E+01 0.513E+01 0.258E+01 -.147E-01 0.983E-02 -.590E-02 -.329E-03 -.131E-04 0.716E-03
0.925E+01 0.174E+02 -.326E+02 -.102E+02 -.193E+02 0.368E+02 0.100E+01 0.208E+01 -.448E+01 0.468E-02 0.108E-01 -.231E-01
-.167E+02 0.292E+01 0.552E+01 0.214E+02 -.554E+01 -.669E+01 -.429E+01 0.225E+01 0.104E+01 0.609E-03 -.471E-02 -.103E-02
0.619E+01 0.487E+01 -.172E+01 -.604E+01 -.481E+01 0.172E+01 -.417E-01 -.149E-01 -.195E-01 0.875E-03 -.303E-03 0.277E-03
-.311E+02 0.143E+02 -.189E+02 0.360E+02 -.166E+02 0.219E+02 -.433E+01 0.222E+01 -.281E+01 0.148E-02 -.339E-03 -.523E-03
-.836E+01 0.245E+02 -.226E+02 0.979E+01 -.275E+02 0.253E+02 -.161E+01 0.350E+01 -.320E+01 0.118E-02 0.398E-02 -.369E-02
0.130E+02 -.139E+01 0.117E+02 -.174E+02 0.179E+01 -.127E+02 0.310E+01 -.147E+00 0.916E+00 0.324E-03 -.369E-03 -.741E-03
0.580E+00 -.271E+01 0.383E+01 -.544E+00 0.240E+01 -.359E+01 0.128E-01 -.350E-01 0.305E-01 -.458E-03 -.396E-03 -.126E-03
0.104E+01 0.402E+00 0.158E+01 -.105E+01 -.385E+00 -.158E+01 0.480E-02 0.763E-02 0.130E-01 0.164E-02 0.148E-02 -.789E-03
0.494E-01 -.618E+01 -.293E+01 0.425E+00 0.551E+01 0.307E+01 0.601E-01 -.694E-01 -.262E-01 0.156E-02 0.263E-02 -.455E-03
0.444E+01 0.913E+00 0.200E+00 -.431E+01 -.825E+00 -.175E+00 0.391E-01 0.129E-01 -.155E-01 -.940E-03 0.408E-03 -.141E-02
-.171E+01 -.624E+00 0.482E+01 0.183E+01 0.551E+00 -.457E+01 0.120E-01 -.118E-02 0.258E-01 -.537E-04 0.845E-03 0.328E-03
-.143E+01 -.962E+00 0.480E+01 0.143E+01 0.872E+00 -.465E+01 -.134E-01 0.620E-02 0.371E-01 0.638E-03 -.130E-02 0.125E-02
0.371E+01 -.318E+01 -.227E+01 -.367E+01 0.316E+01 0.217E+01 0.225E-02 -.761E-02 -.291E-01 0.266E-04 0.175E-03 0.231E-02
-.190E+01 -.641E+01 0.564E+01 0.188E+01 0.628E+01 -.556E+01 -.290E-01 0.133E-02 -.614E-01 0.956E-03 0.135E-03 -.961E-03
-.815E+01 -.364E+00 -.110E+02 0.104E+02 -.104E+01 0.135E+02 -.154E+01 0.925E+00 -.214E+01 -.983E-03 -.317E-03 -.846E-03
-.814E+01 -.705E+01 0.108E+02 0.103E+02 0.802E+01 -.122E+02 -.163E+01 -.870E+00 0.136E+01 -.593E-03 -.400E-03 -.580E-03
-.212E+02 0.307E+02 -.114E+02 0.244E+02 -.351E+02 0.131E+02 -.311E+01 0.416E+01 -.163E+01 -.497E-02 0.642E-02 0.638E-03
-----------------------------------------------------------------------------------------------
0.471E+01 0.923E+01 -.342E+02 0.391E-13 -.426E-13 0.266E-13 -.474E+01 -.920E+01 0.343E+02 0.355E-01 -.174E-01 -.487E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.023387 0.062520 0.112857
20.77319 3.09081 6.78147 0.284709 -0.262037 0.470818
8.32268 1.99285 10.57899 -0.081831 0.006808 -0.067804
21.92760 7.85682 1.22727 -0.179516 0.263040 -0.101709
1.71388 14.99298 7.27994 -0.651533 0.463594 -0.095651
3.83610 12.11600 11.45038 0.074834 -0.594288 0.564058
14.94115 11.84303 9.17947 -0.595032 0.359261 -0.482941
0.87113 10.93953 5.88181 -0.060903 -0.031832 0.394129
11.68710 4.88154 3.08294 0.133699 0.022405 -0.075317
20.87178 1.95704 8.13646 0.526691 -0.031629 -0.424732
15.56884 5.35218 13.04371 -3.789266 1.522286 3.704557
14.82819 2.90480 0.10911 0.040654 0.308701 -0.219483
8.93717 8.28826 12.40147 0.258363 0.082142 -0.420776
7.17035 10.95785 15.72104 0.042871 0.068093 -0.002512
10.69980 4.95771 3.64038 -0.123067 -0.026000 0.047548
9.88721 13.80350 1.04428 -0.095036 -0.098443 -0.012374
6.03828 3.78773 2.17222 -0.028962 -0.006162 0.022881
2.52710 3.69732 10.22511 -0.662172 0.508397 -0.305778
7.77593 4.47956 10.78174 -0.447103 0.193363 0.122482
14.58123 5.77793 14.15291 3.296800 -1.486316 -3.499350
16.70057 9.47724 14.67505 -0.009962 -0.024920 -0.011683
0.64357 10.46141 6.90975 0.065731 0.199070 -0.343265
8.40971 4.11484 10.62141 0.461454 -0.376661 -0.128477
5.22761 7.68389 13.56681 0.104801 0.044663 -0.018946
15.80903 11.40752 9.73604 0.579233 -0.037065 0.195783
4.21332 11.29797 12.19099 -0.182382 0.502614 -0.428382
11.76315 7.25003 11.73380 -1.273901 0.247128 -0.074354
15.13916 14.60966 7.12413 0.048554 -0.343467 0.273337
17.89612 8.94743 6.57006 -0.009544 0.025770 0.020541
0.41502 5.17009 9.25327 0.535861 -0.744521 0.108101
0.52313 9.68332 12.02302 0.168864 0.100970 0.008063
7.01986 13.67702 8.95185 0.131705 -0.074125 0.274600
2.29161 2.01886 3.79532 -0.013042 -0.084600 0.185690
2.32137 12.63233 0.46568 0.041270 -0.027214 -0.127749
8.20999 11.00557 10.69317 -0.048794 -0.125610 0.025091
13.05542 6.91952 12.64157 0.734386 -0.481682 0.364125
12.56823 7.21153 11.97414 0.518094 0.106870 -0.111786
0.57267 6.99455 1.56646 0.180084 -0.231121 0.058408
-----------------------------------------------------------------------------------
total drift: 0.003659 0.011011 0.003980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.0271283590 eV
energy without entropy= -59.9690131415 energy(sigma->0) = -60.67442329
d Force =-0.5827061E-01[-0.619E-01,-0.546E-01] d Energy =-0.5821081E-01-0.598E-04
d Force = 0.1296295E+01[ 0.128E+01, 0.131E+01] d Ewald = 0.1296210E+01 0.848E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.318E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 68.4032
eigenvalue spectrum of G is740.2385110.6281 91.3743 26.4482 26.4482 16.2615 6.7381 0.7662 0.4541 0.4541
1.7226 1.7226 0.9615 0.9615 0.8687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.8666217E+02 (-0.7928409E+03)
number of electron 88.0000012 magnetization
augmentation part -0.4062979 magnetization
free energy = 0.256350432972E+02 energy without entropy= 0.256609428802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3415992E+03 (-0.3039780E+03)
number of electron 88.0000061 magnetization
augmentation part 3.5427182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
0.5089
free energy = -0.315964119606E+03 energy without entropy= -0.316022580487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1221712E+03 (-0.6094181E+02)
number of electron 88.0000087 magnetization
augmentation part 4.3539387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3904
0.3904 0.3904
free energy = -0.193792962099E+03 energy without entropy= -0.193795983738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.4051646E+02 (-0.5102818E+01)
number of electron 88.0000088 magnetization
augmentation part 4.0559408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
0.4017 0.4017 0.2161
free energy = -0.153276498840E+03 energy without entropy= -0.153212859381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1748946E+02 (-0.1863907E+01)
number of electron 88.0000070 magnetization
augmentation part 3.9424417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3810
0.5267 0.5267 0.3632 0.1075
free energy = -0.135787041344E+03 energy without entropy= -0.135382966782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2818858E+02 (-0.2505844E+01)
number of electron 88.0000081 magnetization
augmentation part 3.4827549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3542
0.5634 0.5634 0.3628 0.1849 0.0966
free energy = -0.107598464752E+03 energy without entropy= -0.107375909832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.7175600E+01 (-0.9898371E+00)
number of electron 88.0000076 magnetization
augmentation part 3.7335987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3621
0.6707 0.6707 0.3195 0.3195 0.1151 0.0771
free energy = -0.100422864335E+03 energy without entropy= -0.100538128241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1682709E+02 (-0.8881838E+00)
number of electron 88.0000077 magnetization
augmentation part 3.4052483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3575
0.7538 0.7538 0.3437 0.3437 0.1514 0.0997 0.0564
free energy = -0.835957724544E+02 energy without entropy= -0.834784303456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1256845E+02 (-0.7933166E+00)
number of electron 88.0000091 magnetization
augmentation part 3.1535529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
0.7900 0.7900 0.3534 0.3534 0.1774 0.1035 0.0635 0.0635
free energy = -0.710273248744E+02 energy without entropy= -0.709426766198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3104590E+01 (-0.6085604E+00)
number of electron 88.0000026 magnetization
augmentation part 2.0641955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
0.7929 0.7929 0.3581 0.3581 0.1829 0.1096 0.0713 0.0586 0.0290
free energy = -0.679227352633E+02 energy without entropy= -0.676940967911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9883559E+00 (-0.5594008E+00)
number of electron 88.0000078 magnetization
augmentation part 3.0979037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
0.8398 0.8398 0.3724 0.3724 0.2815 0.1214 0.0820 0.0820 0.0600 0.0360
free energy = -0.669343793897E+02 energy without entropy= -0.665855475657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2766606E+01 (-0.3257609E+00)
number of electron 88.0000072 magnetization
augmentation part 3.2337919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3105
0.8781 0.8781 0.4456 0.4456 0.3042 0.1154 0.1154 0.0772 0.0673 0.0521
0.0370
free energy = -0.641677732411E+02 energy without entropy= -0.638804714184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.4099250E+01 (-0.5759361E+00)
number of electron 88.0000059 magnetization
augmentation part 2.2692818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2944
0.8863 0.8863 0.4445 0.4445 0.2986 0.1382 0.1382 0.0977 0.0526 0.0526
0.0525 0.0405
free energy = -0.600685229696E+02 energy without entropy= -0.595114183388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1225462E-01 (-0.3973898E+00)
number of electron 88.0000075 magnetization
augmentation part 2.9152080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
0.9172 0.9172 0.4595 0.4595 0.2646 0.2646 0.1501 0.1019 0.0692 0.0547
0.0547 0.0487 0.0408
free energy = -0.600562683484E+02 energy without entropy= -0.598084743522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4394603E+00 (-0.1868160E+00)
number of electron 88.0000099 magnetization
augmentation part 2.6527895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3107
0.9700 0.9700 0.5884 0.5884 0.3253 0.3253 0.1446 0.1007 0.0781 0.0638
0.0638 0.0466 0.0466 0.0384
free energy = -0.596168080512E+02 energy without entropy= -0.591091123368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.9313371E+00 (-0.9825677E+00)
number of electron 88.0000041 magnetization
augmentation part 1.3488137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2910
0.9626 0.9626 0.5804 0.5804 0.3236 0.3236 0.1514 0.0925 0.0925 0.0680
0.0680 0.0455 0.0403 0.0403 0.0326
free energy = -0.586854709082E+02 energy without entropy= -0.583271480246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.8694132E+00 (-0.1303922E+00)
number of electron 88.0000044 magnetization
augmentation part 2.0502577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
1.0269 1.0269 0.6114 0.6114 0.3327 0.3327 0.2141 0.1128 0.1128 0.0799
0.0551 0.0551 0.0472 0.0472 0.0382 0.0259
free energy = -0.578160577427E+02 energy without entropy= -0.572630223757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 18) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1091006E+01 (-0.3885625E+00)
number of electron 88.0000070 magnetization
augmentation part 2.5813307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
1.0718 1.0718 0.6384 0.6384 0.3552 0.3552 0.2663 0.1210 0.1210 0.0901
0.0692 0.0558 0.0558 0.0487 0.0487 0.0377 0.0262
free energy = -0.589070636542E+02 energy without entropy= -0.586300083381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 19) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.7716905E+00 (-0.8423840E+00)
number of electron 88.0000023 magnetization
augmentation part 0.7674321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2917
1.1064 1.1064 0.6522 0.6522 0.3414 0.3414 0.2911 0.1354 0.1354 0.0936
0.0735 0.0598 0.0598 0.0511 0.0428 0.0428 0.0372 0.0284
free energy = -0.596787541649E+02 energy without entropy= -0.594207300526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 20) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1291873E+01 (-0.3542234E+00)
number of electron 88.0000027 magnetization
augmentation part 0.6349627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2860
1.1150 1.1150 0.6436 0.6436 0.3656 0.3656 0.3350 0.1413 0.1413 0.0975
0.0695 0.0695 0.0691 0.0483 0.0483 0.0506 0.0506 0.0376 0.0272
free energy = -0.583868809704E+02 energy without entropy= -0.579074600400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1300565E+01 (-0.4328755E+00)
number of electron 88.0000048 magnetization
augmentation part 0.9838187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2767
1.1119 1.1119 0.6369 0.6369 0.3857 0.3857 0.3433 0.1341 0.1341 0.0833
0.0833 0.0895 0.0772 0.0544 0.0544 0.0546 0.0455 0.0455 0.0374 0.0276
free energy = -0.570863162283E+02 energy without entropy= -0.560897552401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5874715E+00 (-0.8777031E-01)
number of electron 88.0000047 magnetization
augmentation part 1.3568560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
1.1479 1.1479 0.6821 0.6821 0.3918 0.3918 0.2778 0.2778 0.1342 0.1247
0.1247 0.1017 0.0799 0.0625 0.0625 0.0463 0.0463 0.0483 0.0483 0.0375
0.0274
free energy = -0.564988447614E+02 energy without entropy= -0.556668485532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4506179E+00 (-0.2091780E+00)
number of electron 88.0000047 magnetization
augmentation part 0.8510033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
1.1548 1.1548 0.7052 0.7052 0.4743 0.4743 0.2909 0.2909 0.1385 0.1385
0.1404 0.0911 0.0750 0.0659 0.0659 0.0553 0.0472 0.0472 0.0450 0.0450
0.0375 0.0274
free energy = -0.569494626359E+02 energy without entropy= -0.560681421430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6160724E+00 (-0.3300285E+00)
number of electron 88.0000040 magnetization
augmentation part 0.9382461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
1.1503 1.1503 0.6955 0.6955 0.4992 0.4992 0.3268 0.2444 0.2444 0.1391
0.1391 0.0974 0.0747 0.0747 0.0685 0.0551 0.0551 0.0456 0.0456 0.0469
0.0469 0.0374 0.0274
free energy = -0.563333902369E+02 energy without entropy= -0.555449257336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1420964E+00 (-0.2164239E+00)
number of electron 88.0000040 magnetization
augmentation part 0.4238515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2723
1.1534 1.1534 0.7085 0.7085 0.4997 0.4997 0.3220 0.2423 0.2423 0.1410
0.1410 0.0968 0.0751 0.0751 0.0749 0.0589 0.0589 0.0458 0.0458 0.0473
0.0473 0.0374 0.0274 0.0317
free energy = -0.564754865926E+02 energy without entropy= -0.555610002072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9207173E+00 (-0.1294601E+00)
number of electron 88.0000052 magnetization
augmentation part 1.6644187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
1.0935 1.0935 0.8014 0.8014 0.5575 0.5575 0.3532 0.3532 0.1875 0.1875
0.1468 0.0992 0.0992 0.0981 0.0799 0.0655 0.0655 0.0476 0.0476 0.0501
0.0501 0.0375 0.0442 0.0442 0.0274
free energy = -0.555547693273E+02 energy without entropy= -0.545916278180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3546564E+01 (-0.5048167E+00)
number of electron 88.0000032 magnetization
augmentation part -0.0694804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
1.0874 1.0874 0.7834 0.7834 0.5878 0.5878 0.3578 0.3578 0.1986 0.1986
0.1436 0.1015 0.1015 0.0986 0.0811 0.0669 0.0669 0.0472 0.0472 0.0500
0.0500 0.0375 0.0458 0.0445 0.0274 0.0234
free energy = -0.591013335747E+02 energy without entropy= -0.582587447039E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1529806E+00 (-0.1021581E+00)
number of electron 88.0000033 magnetization
augmentation part -0.0966222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
1.0452 1.0452 0.8453 0.8453 0.5984 0.5984 0.3425 0.3425 0.2377 0.2377
0.1520 0.1272 0.1272 0.0994 0.0779 0.0779 0.0710 0.0586 0.0586 0.0495
0.0495 0.0485 0.0485 0.0432 0.0432 0.0375 0.0274
free energy = -0.589483529726E+02 energy without entropy= -0.580164408757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2923785E+00 (-0.9108895E-01)
number of electron 88.0000027 magnetization
augmentation part -0.0277281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
1.0341 1.0341 1.0001 1.0001 0.5907 0.5907 0.3277 0.3277 0.3179 0.3179
0.1677 0.1539 0.1539 0.0990 0.0851 0.0851 0.0755 0.0605 0.0605 0.0274
0.0478 0.0478 0.0486 0.0486 0.0491 0.0375 0.0418 0.0418
free energy = -0.592407314327E+02 energy without entropy= -0.582292107063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.9933715E+00 (-0.1760628E+00)
number of electron 88.0000036 magnetization
augmentation part 0.1577492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
1.0677 1.0677 1.0059 1.0059 0.6165 0.6165 0.3647 0.3647 0.3131 0.2182
0.2182 0.1646 0.1646 0.0966 0.0893 0.0893 0.0802 0.0601 0.0601 0.0274
0.0476 0.0476 0.0513 0.0513 0.0493 0.0493 0.0375 0.0435 0.0435
free energy = -0.602341029216E+02 energy without entropy= -0.592876468200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4230978E-01 (-0.1711333E+00)
number of electron 88.0000025 magnetization
augmentation part -0.0383632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
1.0955 1.0955 1.0084 1.0084 0.5872 0.5872 0.4266 0.4266 0.3273 0.2523
0.1816 0.1816 0.1643 0.1043 0.1043 0.1008 0.0792 0.0792 0.0676 0.0565
0.0565 0.0489 0.0489 0.0489 0.0489 0.0274 0.0375 0.0427 0.0427 0.0423
free energy = -0.602764127033E+02 energy without entropy= -0.592024235846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4049102E+00 (-0.6689907E-01)
number of electron 88.0000035 magnetization
augmentation part 0.1881533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
1.1859 1.1859 1.0434 1.0434 0.6048 0.6048 0.5388 0.5388 0.3142 0.2028
0.2028 0.2066 0.1664 0.1308 0.1308 0.0969 0.0863 0.0863 0.0763 0.0582
0.0582 0.0595 0.0483 0.0483 0.0484 0.0484 0.0274 0.0375 0.0429 0.0429
0.0419
free energy = -0.598715025523E+02 energy without entropy= -0.586986666918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2683027E+01 (-0.2533648E+00)
number of electron 87.9999999 magnetization
augmentation part -0.6348286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2959
1.2077 1.2077 1.0865 1.0865 0.6622 0.6622 0.5553 0.5553 0.3307 0.2204
0.2204 0.2120 0.2120 0.1398 0.1398 0.0955 0.0888 0.0888 0.0831 0.0577
0.0577 0.0585 0.0483 0.0483 0.0540 0.0486 0.0486 0.0274 0.0431 0.0431
0.0375 0.0400
free energy = -0.625545293190E+02 energy without entropy= -0.620416754430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1209975E+01 (-0.5358556E-01)
number of electron 88.0000011 magnetization
augmentation part -0.3801817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
1.3005 1.3005 1.1187 1.1187 0.6983 0.6983 0.5635 0.5635 0.3639 0.2476
0.2476 0.2281 0.2281 0.1468 0.1468 0.0982 0.0931 0.0931 0.0927 0.0927
0.0580 0.0580 0.0626 0.0590 0.0274 0.0483 0.0483 0.0484 0.0484 0.0375
0.0430 0.0430 0.0407
free energy = -0.613445545989E+02 energy without entropy= -0.604852654670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7758804E+00 (-0.1525679E+00)
number of electron 88.0000041 magnetization
augmentation part 0.3213096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
1.9801 1.1318 1.1318 1.0138 0.7252 0.7252 0.5806 0.5806 0.3021 0.3021
0.2968 0.2242 0.2242 0.1612 0.1342 0.1104 0.1084 0.1084 0.0883 0.0883
0.0725 0.0580 0.0580 0.0585 0.0585 0.0274 0.0483 0.0483 0.0484 0.0484
0.0375 0.0430 0.0430 0.0408
free energy = -0.605686741556E+02 energy without entropy= -0.595316356002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 36) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1086539E+01 (-0.1190974E+00)
number of electron 88.0000028 magnetization
augmentation part 0.1269430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.0116 1.1348 1.1348 0.9873 0.7227 0.7227 0.5802 0.5802 0.3489 0.3489
0.2885 0.2149 0.2149 0.1675 0.1675 0.1252 0.1252 0.1001 0.0880 0.0880
0.0777 0.0777 0.0579 0.0579 0.0615 0.0582 0.0274 0.0483 0.0483 0.0484
0.0484 0.0375 0.0430 0.0430 0.0407
free energy = -0.594821351179E+02 energy without entropy= -0.585057524343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1454301E+01 (-0.1539238E+00)
number of electron 88.0000062 magnetization
augmentation part 0.8934517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
2.0544 1.1316 1.1316 1.0061 0.7292 0.7292 0.5522 0.5522 0.3437 0.3437
0.3312 0.2089 0.2089 0.1729 0.1729 0.1444 0.1444 0.0908 0.0908 0.0983
0.0940 0.0940 0.0696 0.0579 0.0579 0.0591 0.0591 0.0274 0.0483 0.0483
0.0484 0.0484 0.0375 0.0430 0.0430 0.0407
free energy = -0.580278341130E+02 energy without entropy= -0.569546742352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1834974E-01 (-0.5307332E-01)
number of electron 88.0000051 magnetization
augmentation part 0.7231751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
2.0878 1.1313 1.1313 0.9834 0.7212 0.7212 0.5188 0.5188 0.3834 0.3834
0.3568 0.2273 0.2273 0.2125 0.2125 0.1428 0.1428 0.1022 0.1022 0.1022
0.0886 0.0886 0.0706 0.0706 0.0579 0.0579 0.0629 0.0575 0.0483 0.0483
0.0484 0.0484 0.0274 0.0430 0.0430 0.0375 0.0407
free energy = -0.580461838489E+02 energy without entropy= -0.569603794665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3621214E+00 (-0.2441930E-01)
number of electron 88.0000058 magnetization
augmentation part 0.8720723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
2.0958 1.1256 1.1256 0.9893 0.7163 0.7163 0.5155 0.5155 0.4727 0.4727
0.2844 0.2449 0.2449 0.2486 0.2486 0.1751 0.1265 0.1210 0.1210 0.1039
0.0884 0.0884 0.0778 0.0778 0.0671 0.0579 0.0579 0.0603 0.0581 0.0483
0.0483 0.0484 0.0484 0.0274 0.0430 0.0430 0.0375 0.0407
free energy = -0.576840624496E+02 energy without entropy= -0.565779374288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1131746E+01 (-0.5342513E-01)
number of electron 88.0000069 magnetization
augmentation part 1.1864015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
2.1929 1.1161 1.1161 0.8612 0.7288 0.7288 0.5488 0.5488 0.5033 0.5033
0.2996 0.2996 0.2852 0.2255 0.2255 0.1829 0.1550 0.1303 0.1303 0.0991
0.0896 0.0896 0.0839 0.0839 0.0708 0.0708 0.0579 0.0579 0.0613 0.0577
0.0483 0.0483 0.0484 0.0484 0.0274 0.0430 0.0430 0.0375 0.0407
free energy = -0.565523167942E+02 energy without entropy= -0.554173061156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9970375E+00 (-0.1222998E+00)
number of electron 88.0000088 magnetization
augmentation part 1.7993279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3085
2.2348 1.1242 1.1242 0.9195 0.7786 0.7786 0.5165 0.5165 0.5233 0.5233
0.3071 0.3071 0.2978 0.2062 0.2062 0.1836 0.1836 0.1434 0.1434 0.1052
0.1009 0.1009 0.0891 0.0891 0.0769 0.0701 0.0701 0.0274 0.0579 0.0579
0.0483 0.0483 0.0608 0.0579 0.0484 0.0484 0.0375 0.0430 0.0430 0.0407
free energy = -0.555552792686E+02 energy without entropy= -0.546200086902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 42) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2540337E+00 (-0.1025348E+00)
number of electron 88.0000080 magnetization
augmentation part 1.4856285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
2.2539 1.1263 1.1263 0.9125 0.7552 0.7552 0.5216 0.5216 0.5005 0.5005
0.3085 0.3085 0.3009 0.1912 0.1912 0.1916 0.1916 0.1523 0.1523 0.1092
0.1048 0.1048 0.0887 0.0887 0.0737 0.0737 0.0729 0.0579 0.0579 0.0274
0.0604 0.0581 0.0483 0.0483 0.0484 0.0484 0.0375 0.0430 0.0430 0.0407
0.0411
free energy = -0.553012456059E+02 energy without entropy= -0.542209414918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 43) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9254751E-01 (-0.2066257E-01)
number of electron 88.0000078 magnetization
augmentation part 1.4212356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
2.2531 1.1265 1.1265 0.9177 0.7932 0.7932 0.5269 0.5269 0.5169 0.5169
0.3227 0.3227 0.2613 0.2237 0.2237 0.2064 0.2064 0.1292 0.1626 0.1332
0.1332 0.0979 0.0979 0.0891 0.0891 0.0821 0.0821 0.0715 0.0274 0.0579
0.0579 0.0483 0.0483 0.0612 0.0612 0.0575 0.0484 0.0484 0.0375 0.0430
0.0430 0.0407
free energy = -0.553937931177E+02 energy without entropy= -0.542855083005E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1115789E+00 (-0.8447673E-01)
number of electron 88.0000089 magnetization
augmentation part 1.4401790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2969
2.2533 1.1268 1.1268 0.9176 0.7945 0.7945 0.5266 0.5266 0.5180 0.5180
0.3232 0.3232 0.2655 0.1607 0.2227 0.2227 0.2070 0.2070 0.1609 0.1333
0.1333 0.0980 0.0980 0.0891 0.0891 0.0819 0.0819 0.0156 0.0716 0.0274
0.0579 0.0579 0.0483 0.0483 0.0611 0.0611 0.0575 0.0484 0.0484 0.0375
0.0430 0.0430 0.0407
free energy = -0.552822142224E+02 energy without entropy= -0.541970767345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 45) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3189642E+00 (-0.1515809E-01)
number of electron 88.0000091 magnetization
augmentation part 1.4980113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3016
2.2490 1.1278 1.1278 0.9250 0.7919 0.7919 0.5261 0.5261 0.5014 0.5014
0.3249 0.3249 0.3132 0.3132 0.2768 0.2110 0.2110 0.2116 0.2116 0.1508
0.1342 0.1342 0.0994 0.0994 0.0892 0.0892 0.0871 0.0871 0.0784 0.0274
0.0692 0.0579 0.0579 0.0483 0.0483 0.0641 0.0613 0.0577 0.0484 0.0484
0.0375 0.0430 0.0430 0.0407
free energy = -0.549632500351E+02 energy without entropy= -0.538569466543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 46) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4037515E-01 (-0.3125508E-01)
number of electron 88.0000078 magnetization
augmentation part 1.2714246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
2.1374 0.7854 0.7854 0.5233 0.5233 0.4645 0.4645 0.3790 0.3790 0.3440
0.3440 0.2291 0.2113 0.2113 0.1782 0.1455 0.1221 0.1221 0.1206 0.1097
0.1097 0.0725 0.0725 0.0308 0.0308 0.0276 0.0797 0.0425 0.0425 0.0624
0.0624 0.0670 0.0670 0.0381 0.0401 0.0424 0.0424 0.0505 0.0536 0.0597
free energy = -0.550036251817E+02 energy without entropy= -0.538669482532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4560422E+00 (-0.1449953E+00)
number of electron 88.0000101 magnetization
augmentation part 2.0758245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
2.1350 0.7930 0.7930 0.5276 0.5276 0.4792 0.4792 0.3744 0.3744 0.3452
0.3452 0.2224 0.2224 0.2307 0.1652 0.1652 0.1193 0.1193 0.1209 0.1111
0.1111 0.0053 0.0722 0.0722 0.0783 0.0697 0.0697 0.0619 0.0619 0.0365
0.0365 0.0297 0.0370 0.0370 0.0344 0.0576 0.0576 0.0404 0.0450 0.0492
0.0552
free energy = -0.545475829554E+02 energy without entropy= -0.536995352971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 48) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2397919E+00 (-0.8383841E-01)
number of electron 88.0000083 magnetization
augmentation part 2.2066413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
2.1359 0.8102 0.8102 0.5362 0.5362 0.4747 0.4747 0.3604 0.3604 0.3433
0.3433 0.2263 0.2263 0.2320 0.1627 0.1627 0.0119 0.1181 0.1181 0.1210
0.1146 0.1146 0.0718 0.0718 0.0377 0.0377 0.0214 0.0732 0.0732 0.0722
0.0621 0.0621 0.0336 0.0336 0.0342 0.0342 0.0581 0.0581 0.0404 0.0453
0.0491 0.0555
free energy = -0.547873748821E+02 energy without entropy= -0.539159915092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 49) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2786762E+00 (-0.1837347E+00)
number of electron 88.0000071 magnetization
augmentation part 2.3610514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2361
2.1528 0.7915 0.7915 0.5653 0.5653 0.4758 0.4758 0.4865 0.4865 0.3557
0.3557 0.2261 0.2261 0.2192 0.1602 0.1602 0.0128 0.1186 0.1186 0.1190
0.1170 0.1170 0.0052 0.0707 0.0707 0.0329 0.0329 0.0641 0.0641 0.0760
0.0719 0.0719 0.0308 0.0308 0.0462 0.0462 0.0580 0.0580 0.0542 0.0376
0.0475 0.0451 0.0402
free energy = -0.550660510427E+02 energy without entropy= -0.542006141334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 50) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8870956E-01 (-0.1487193E+00)
number of electron 88.0000068 magnetization
augmentation part 2.3106823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
2.1672 0.7716 0.7716 0.5617 0.5617 0.5570 0.5570 0.4782 0.4782 0.3637
0.3637 0.2270 0.2270 0.2185 0.1569 0.1569 0.0131 0.1142 0.1142 0.0919
0.0919 0.1161 0.1161 0.1155 0.0061 0.0720 0.0720 0.0746 0.0746 0.0638
0.0638 0.0331 0.0331 0.0322 0.0322 0.0390 0.0390 0.0677 0.0533 0.0533
0.0565 0.0511 0.0442 0.0404
free energy = -0.551547605999E+02 energy without entropy= -0.542110350386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3901871E-01 (-0.1042671E+00)
number of electron 88.0000057 magnetization
augmentation part 1.8365151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
2.1465 0.6492 0.6492 0.4363 0.4363 0.3711 0.3711 0.3585 0.3585 0.2640
0.2366 0.2366 0.1525 0.1413 0.1413 0.0154 0.1023 0.1023 0.1060 0.1060
0.0773 0.0773 0.0074 0.0074 0.0215 0.0215 0.0803 0.0714 0.0714 0.0631
0.0631 0.0491 0.0491 0.0326 0.0326 0.0640 0.0391 0.0566 0.0495 0.0495
free energy = -0.551937793089E+02 energy without entropy= -0.539571471842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9008180E-01 (-0.1529196E+00)
number of electron 88.0000068 magnetization
augmentation part 2.3687591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2089
2.1640 0.6503 0.6503 0.4438 0.4438 0.3716 0.3716 0.3458 0.3458 0.3102
0.2418 0.2418 0.1649 0.1541 0.1541 0.0154 0.1032 0.1032 0.1085 0.1085
0.0777 0.0777 0.0073 0.0073 0.0942 0.0219 0.0219 0.0299 0.0299 0.0487
0.0487 0.0665 0.0665 0.0784 0.0699 0.0699 0.0611 0.0416 0.0488 0.0488
0.0546
free energy = -0.552838611087E+02 energy without entropy= -0.542558944604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 53) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8663339E-01 (-0.7949410E-01)
number of electron 88.0000067 magnetization
augmentation part 2.5374537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
2.1617 0.6749 0.6749 0.4303 0.4303 0.3714 0.3714 0.3240 0.3240 0.2650
0.2650 0.3116 0.2213 0.2213 0.1664 0.1332 0.1332 0.0145 0.1035 0.1035
0.0778 0.0778 0.0865 0.0865 0.0086 0.0086 0.0849 0.0118 0.0231 0.0231
0.0590 0.0590 0.0340 0.0340 0.0707 0.0661 0.0661 0.0442 0.0442 0.0506
0.0602 0.0602
free energy = -0.553704944941E+02 energy without entropy= -0.545175471665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 54) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2820595E-01 (-0.1620058E-01)
number of electron 88.0000067 magnetization
augmentation part 2.4616874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
2.2003 0.8071 0.8071 0.4563 0.4563 0.4918 0.4918 0.3731 0.3731 0.3498
0.3498 0.2852 0.2573 0.2573 0.1684 0.1536 0.1536 0.0151 0.1242 0.0815
0.0815 0.1078 0.1078 0.0696 0.0696 0.0064 0.0092 0.0205 0.0205 0.0821
0.0602 0.0602 0.0731 0.0319 0.0354 0.0373 0.0454 0.0454 0.0532 0.0532
0.0634 0.0634 0.0640
free energy = -0.553422885463E+02 energy without entropy= -0.543832509547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 55) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3617348E-01 (-0.4376049E-01)
number of electron 88.0000071 magnetization
augmentation part 2.2440626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2435
2.2434 0.9934 0.9934 0.4560 0.4560 0.5161 0.5161 0.4366 0.4366 0.3644
0.3644 0.3065 0.2182 0.2182 0.2254 0.1581 0.1581 0.1333 0.1333 0.1259
0.0152 0.1103 0.1103 0.0713 0.0713 0.0055 0.0851 0.0103 0.0809 0.0209
0.0209 0.0301 0.0301 0.0593 0.0593 0.0465 0.0465 0.0422 0.0454 0.0542
0.0542 0.0648 0.0628 0.0628
free energy = -0.553061150621E+02 energy without entropy= -0.542164847746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 56) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9835190E-01 (-0.2850492E-01)
number of electron 88.0000056 magnetization
augmentation part 2.0205769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1902
1.5083 0.7131 0.7131 0.3573 0.3573 0.3659 0.3659 0.3143 0.3143 0.2313
0.2313 0.1908 0.1908 0.1719 0.1719 0.1294 0.1031 0.1031 0.1155 0.0157
0.0916 0.0916 0.0032 0.0167 0.0167 0.0144 0.0561 0.0561 0.0662 0.0662
0.0370 0.0370 0.0325 0.0325 0.0412 0.0412 0.0508 0.0579 0.0646 0.0714
free energy = -0.552077631643E+02 energy without entropy= -0.539905715128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 57) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2742305E-01 (-0.2032515E-01)
number of electron 88.0000052 magnetization
augmentation part 1.7893307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1984
1.6185 0.6951 0.6951 0.3788 0.3788 0.3766 0.3766 0.3797 0.3216 0.3216
0.2419 0.2419 0.2039 0.1790 0.1790 0.1362 0.1362 0.1035 0.1035 0.0156
0.1158 0.0036 0.0846 0.0846 0.0132 0.0132 0.0159 0.0574 0.0574 0.0741
0.0658 0.0658 0.0636 0.0556 0.0556 0.0313 0.0313 0.0419 0.0419 0.0387
0.0387
free energy = -0.552351862107E+02 energy without entropy= -0.539748758165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 58) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1475716E-01 (-0.1549948E-01)
number of electron 88.0000058 magnetization
augmentation part 1.7041291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2060
1.8091 0.7050 0.5851 0.5851 0.3588 0.3588 0.3653 0.3653 0.3694 0.3313
0.3313 0.2353 0.2353 0.1976 0.1976 0.1242 0.1242 0.1304 0.0893 0.0893
0.1135 0.0156 0.0672 0.0672 0.0902 0.0037 0.0121 0.0121 0.0176 0.0764
0.0666 0.0666 0.0627 0.0627 0.0525 0.0525 0.0316 0.0316 0.0473 0.0385
0.0385 0.0380
free energy = -0.552499433674E+02 energy without entropy= -0.539730607565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 59) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4636286E-01 (-0.2310156E-01)
number of electron 88.0000056 magnetization
augmentation part 1.8966924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
1.7726 1.0334 0.5737 0.5737 0.3908 0.3908 0.3761 0.3761 0.3938 0.3541
0.3541 0.2563 0.2013 0.2013 0.2088 0.2088 0.0972 0.0972 0.1298 0.1227
0.0155 0.1087 0.1087 0.0626 0.0626 0.0036 0.0875 0.0875 0.0140 0.0140
0.0152 0.0662 0.0662 0.0640 0.0640 0.0305 0.0305 0.0446 0.0446 0.0380
0.0380 0.0525 0.0471
free energy = -0.552035805107E+02 energy without entropy= -0.539384458188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 60) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2236270E-01 (-0.1787100E-02)
number of electron 88.0000055 magnetization
augmentation part 1.9000368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
1.8239 0.9629 0.9629 0.5183 0.5183 0.3661 0.3661 0.4156 0.4156 0.3412
0.3412 0.3187 0.2489 0.2489 0.2198 0.1882 0.1114 0.1114 0.1354 0.1187
0.1148 0.1148 0.0154 0.0929 0.0929 0.0900 0.0605 0.0605 0.0037 0.0153
0.0153 0.0131 0.0664 0.0664 0.0653 0.0653 0.0308 0.0308 0.0375 0.0375
0.0443 0.0443 0.0525 0.0465
free energy = -0.552259432061E+02 energy without entropy= -0.539494581799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 61) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1171920E-01 (-0.8986852E-03)
number of electron 88.0000055 magnetization
augmentation part 1.9155883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
1.5599 0.8494 0.8494 0.4595 0.4595 0.3808 0.3239 0.3239 0.2284 0.2284
0.1591 0.1591 0.1694 0.1694 0.1442 0.1442 0.1017 0.1017 0.0151 0.0990
0.0990 0.1025 0.0041 0.0099 0.0133 0.0177 0.0177 0.0771 0.0676 0.0676
0.0325 0.0325 0.0298 0.0345 0.0434 0.0492 0.0492 0.0569 0.0625 0.0625
free energy = -0.552376624025E+02 energy without entropy= -0.539721508025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 62) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6131125E-02 (-0.1823109E-02)
number of electron 88.0000052 magnetization
augmentation part 1.9366517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1996
1.5835 0.9263 0.7955 0.4334 0.4334 0.4352 0.3642 0.3227 0.3227 0.1720
0.1720 0.1770 0.1770 0.1736 0.1129 0.1129 0.1477 0.1477 0.1420 0.0145
0.0968 0.0968 0.0917 0.0032 0.0118 0.0134 0.0191 0.0191 0.0660 0.0660
0.0696 0.0696 0.0359 0.0359 0.0311 0.0327 0.0617 0.0567 0.0488 0.0488
0.0433
free energy = -0.552437935276E+02 energy without entropy= -0.539782791741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 63) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1366575E-02 (-0.4359846E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9117277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2131
1.6269 1.0004 0.6572 0.6572 0.6506 0.4220 0.4220 0.3195 0.3195 0.3085
0.3085 0.2081 0.1749 0.1468 0.1468 0.1434 0.1434 0.1342 0.0152 0.0827
0.0827 0.0932 0.0765 0.0765 0.0041 0.0775 0.0112 0.0112 0.0188 0.0188
0.0679 0.0679 0.0642 0.0642 0.0358 0.0358 0.0314 0.0327 0.0550 0.0456
0.0456 0.0435
free energy = -0.552424269528E+02 energy without entropy= -0.539685068858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 64) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4018235E-02 (-0.1871308E-02)
number of electron 88.0000054 magnetization
augmentation part 1.8757322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
1.5275 1.1307 0.8838 0.8838 0.6366 0.4385 0.2935 0.2935 0.3152 0.3152
0.3373 0.3238 0.1833 0.1833 0.1480 0.1480 0.1425 0.1425 0.1037 0.1037
0.0149 0.0939 0.0813 0.0813 0.0797 0.0766 0.0043 0.0084 0.0194 0.0194
0.0164 0.0376 0.0376 0.0613 0.0613 0.0609 0.0609 0.0465 0.0465 0.0427
0.0340 0.0314 0.0310
free energy = -0.552384087175E+02 energy without entropy= -0.539356353223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 65) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2819174E-02 (-0.5500610E-03)
number of electron 88.0000055 magnetization
augmentation part 1.8389056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2335
1.5080 0.9239 0.9239 0.9702 0.9702 0.2966 0.2966 0.3489 0.3489 0.3704
0.3704 0.4092 0.3526 0.1723 0.1723 0.1442 0.1442 0.1525 0.1525 0.0152
0.1013 0.1013 0.0033 0.0101 0.0150 0.0184 0.0184 0.0851 0.0851 0.0754
0.0754 0.0346 0.0346 0.0314 0.0335 0.0397 0.0462 0.0462 0.0715 0.0689
0.0613 0.0613 0.0570 0.0570
free energy = -0.552412278917E+02 energy without entropy= -0.539293041013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 66) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6804561E-03 (-0.8712869E-04)
number of electron 88.0000055 magnetization
augmentation part 1.8290781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
1.4058 0.7847 0.7847 0.7237 0.4186 0.4186 0.4470 0.3359 0.3359 0.3356
0.2336 0.1490 0.1490 0.1685 0.1572 0.1572 0.1326 0.0137 0.0964 0.0911
0.0911 0.0731 0.0731 0.0768 0.0034 0.0350 0.0350 0.0088 0.0113 0.0611
0.0611 0.0545 0.0545 0.0202 0.0202 0.0463 0.0342 0.0342 0.0344 0.0344
free energy = -0.552419083478E+02 energy without entropy= -0.539216949729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 67) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5326947E-03 (-0.7837534E-04)
number of electron 88.0000056 magnetization
augmentation part 1.8287441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2153
1.4829 0.7729 0.6930 0.6930 0.6964 0.5025 0.5025 0.3998 0.3450 0.2644
0.2644 0.2848 0.1858 0.1353 0.1353 0.1428 0.1278 0.0930 0.0930 0.0990
0.0990 0.0131 0.0933 0.0809 0.0034 0.0611 0.0611 0.0639 0.0639 0.0612
0.0087 0.0108 0.0191 0.0191 0.0395 0.0395 0.0337 0.0337 0.0363 0.0363
0.0356
free energy = -0.552424410425E+02 energy without entropy= -0.539223945746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 68) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2032923E-02 (-0.1451238E-02)
number of electron 88.0000054 magnetization
augmentation part 1.8733028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
1.4754 0.9259 0.7097 0.7097 0.6757 0.5656 0.5656 0.5029 0.3538 0.3538
0.2500 0.2500 0.2666 0.1780 0.1362 0.1362 0.1435 0.0860 0.0860 0.1146
0.1146 0.0137 0.0882 0.0882 0.0031 0.0792 0.0086 0.0117 0.0191 0.0191
0.0603 0.0603 0.0649 0.0649 0.0596 0.0363 0.0363 0.0355 0.0355 0.0332
0.0380 0.0416
free energy = -0.552404081199E+02 energy without entropy= -0.539360100370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 69) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1920932E-02 (-0.1491778E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8859092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
1.5231 1.2563 1.2563 0.7577 0.6413 0.6413 0.5213 0.4435 0.4435 0.3629
0.3019 0.3019 0.2844 0.2844 0.1783 0.1446 0.1283 0.1283 0.1185 0.0894
0.0894 0.0168 0.0945 0.0945 0.0849 0.0758 0.0692 0.0606 0.0606 0.0622
0.0622 0.0045 0.0067 0.0146 0.0146 0.0184 0.0309 0.0309 0.0373 0.0373
0.0399 0.0399 0.0346
free energy = -0.552423290522E+02 energy without entropy= -0.539449635936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 70) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7150118E-03 (-0.2904028E-03)
number of electron 88.0000054 magnetization
augmentation part 1.8632254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
1.9592 1.4239 0.9660 0.7313 0.7313 0.7395 0.3506 0.3506 0.4204 0.4204
0.4947 0.4242 0.4242 0.2881 0.2881 0.1570 0.1240 0.1240 0.1368 0.0971
0.0971 0.0167 0.1088 0.0948 0.0948 0.0830 0.0041 0.0755 0.0073 0.0119
0.0170 0.0170 0.0611 0.0611 0.0662 0.0621 0.0621 0.0304 0.0304 0.0378
0.0378 0.0395 0.0373 0.0373
free energy = -0.552430440640E+02 energy without entropy= -0.539363984385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 71) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1294238E-03 (-0.1372606E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8693198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2133
0.9735 0.9183 0.9183 0.6394 0.6394 0.3798 0.3798 0.4110 0.4110 0.3743
0.2796 0.2259 0.2259 0.2037 0.0830 0.0830 0.1254 0.1254 0.1328 0.1175
0.1175 0.0105 0.1035 0.0033 0.0095 0.0095 0.0204 0.0204 0.0734 0.0395
0.0395 0.0295 0.0368 0.0407 0.0474 0.0474 0.0478 0.0678 0.0590 0.0628
free energy = -0.552431734878E+02 energy without entropy= -0.539393937015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 72) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3286589E-03 (-0.1132292E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8746479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2202
1.0764 0.9578 0.9578 0.6937 0.6937 0.3881 0.3881 0.4040 0.4040 0.3800
0.3156 0.3156 0.2267 0.1920 0.1570 0.0781 0.0781 0.1235 0.1235 0.1188
0.1188 0.1072 0.0122 0.0889 0.0035 0.0095 0.0095 0.0208 0.0208 0.0682
0.0396 0.0396 0.0620 0.0583 0.0583 0.0284 0.0478 0.0389 0.0389 0.0430
0.0430
free energy = -0.552428448289E+02 energy without entropy= -0.539369386049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 73) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8432242E-03 (-0.1005285E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8780884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
1.5110 1.0527 1.0527 0.7021 0.7021 0.3913 0.3913 0.4398 0.4398 0.3829
0.3829 0.3334 0.2640 0.1996 0.1497 0.1497 0.1423 0.1331 0.1331 0.0768
0.0768 0.1073 0.1073 0.0115 0.0872 0.0036 0.0097 0.0097 0.0204 0.0204
0.0654 0.0654 0.0639 0.0586 0.0473 0.0473 0.0287 0.0332 0.0332 0.0415
0.0415 0.0408
free energy = -0.552436880531E+02 energy without entropy= -0.539429363068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 74) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4500730E-03 (-0.6734325E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8811912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2481
1.5139 1.0487 1.0487 0.7285 0.7107 0.7107 0.4611 0.4611 0.3952 0.3952
0.3493 0.3224 0.3224 0.1900 0.1900 0.2034 0.1437 0.1437 0.1439 0.0846
0.0846 0.0164 0.1112 0.1112 0.0867 0.0038 0.0097 0.0097 0.0168 0.0168
0.0373 0.0373 0.0753 0.0284 0.0340 0.0430 0.0430 0.0405 0.0445 0.0700
0.0612 0.0612 0.0595
free energy = -0.552441381261E+02 energy without entropy= -0.539448240384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 75) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.3432159E-03 (-0.6280988E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8797666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2587
1.8416 1.1137 1.1137 0.7285 0.6796 0.6796 0.5077 0.4157 0.4157 0.4017
0.3319 0.3319 0.3241 0.2176 0.2176 0.2434 0.1875 0.1475 0.1475 0.1177
0.1177 0.0113 0.0936 0.0936 0.0972 0.0972 0.0814 0.0035 0.0096 0.0096
0.0175 0.0175 0.0517 0.0517 0.0647 0.0647 0.0614 0.0535 0.0284 0.0313
0.0388 0.0388 0.0412 0.0412
free energy = -0.552437949102E+02 energy without entropy= -0.539426297194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 76) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1331888E-03 (-0.6332027E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8764432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.3853 0.7466 0.7466 0.5551 0.5551 0.4701 0.4701 0.3798 0.3798 0.3458
0.3236 0.2346 0.2346 0.1849 0.1849 0.1281 0.1281 0.1307 0.1307 0.0082
0.0963 0.0963 0.0967 0.0898 0.0034 0.0109 0.0109 0.0216 0.0216 0.0272
0.0518 0.0518 0.0364 0.0372 0.0429 0.0429 0.0484 0.0627 0.0627 0.0628
free energy = -0.552439280990E+02 energy without entropy= -0.539417846561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 77) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.3506142E-03 (-0.5783189E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8764613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2197
1.4382 0.7897 0.7897 0.6004 0.6004 0.4211 0.4211 0.4125 0.4125 0.3500
0.2939 0.2939 0.2193 0.1743 0.1743 0.1377 0.1377 0.1322 0.1322 0.1186
0.0104 0.0965 0.0965 0.0959 0.0035 0.0108 0.0108 0.0170 0.0708 0.0708
0.0548 0.0548 0.0606 0.0232 0.0270 0.0354 0.0354 0.0468 0.0468 0.0426
0.0460
free energy = -0.552435774848E+02 energy without entropy= -0.539405087723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 78) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1526996E-03 (-0.5287364E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8789425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
1.4131 0.8087 0.8087 0.6565 0.6565 0.4572 0.4572 0.4542 0.2350 0.2350
0.3715 0.3502 0.3213 0.2462 0.2348 0.1346 0.1346 0.1373 0.1373 0.1250
0.0367 0.0367 0.0044 0.0949 0.0016 0.0109 0.0109 0.0807 0.0807 0.0205
0.0709 0.0709 0.0551 0.0551 0.0610 0.0262 0.0322 0.0367 0.0407 0.0499
0.0447 0.0447
free energy = -0.552437301844E+02 energy without entropy= -0.539409601209E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 79) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1786456E-04 (-0.4713497E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8780826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.4371 0.7956 0.7956 0.6727 0.6727 0.5202 0.5202 0.4789 0.4456 0.4456
0.3539 0.3255 0.3255 0.2563 0.2563 0.0928 0.1744 0.1194 0.1194 0.1224
0.1089 0.1089 0.1039 0.1039 0.0038 0.0038 0.0115 0.0115 0.0206 0.0475
0.0475 0.0265 0.0735 0.0699 0.0663 0.0603 0.0508 0.0508 0.0343 0.0366
0.0400 0.0452 0.0452
free energy = -0.552437123198E+02 energy without entropy= -0.539402758828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 80) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.2660139E-04 (-0.4429624E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8792029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
1.4395 0.7636 0.7636 0.8103 0.8103 0.6737 0.6737 0.4795 0.4156 0.4156
0.3562 0.3305 0.2883 0.2883 0.2829 0.1276 0.1276 0.1791 0.1791 0.1361
0.1361 0.1326 0.0958 0.0958 0.0026 0.0679 0.0679 0.0037 0.0112 0.0112
0.0155 0.0155 0.0726 0.0726 0.0265 0.0607 0.0516 0.0516 0.0337 0.0366
0.0399 0.0524 0.0453 0.0453
free energy = -0.552436857184E+02 energy without entropy= -0.539400166381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 81) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.4336281E-05 (-0.4264698E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8796441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.3561 0.8790 0.8790 0.4756 0.4756 0.6059 0.4972 0.4972 0.4579 0.2598
0.2598 0.2855 0.2855 0.2446 0.2446 0.2154 0.0251 0.1164 0.1006 0.1006
0.0987 0.0977 0.0032 0.0032 0.0124 0.0124 0.0116 0.0704 0.0644 0.0644
0.0301 0.0368 0.0368 0.0391 0.0391 0.0528 0.0528 0.0467 0.0539 0.0539
free energy = -0.552436813822E+02 energy without entropy= -0.539399772027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 82) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.8178731E-04 (-0.5510602E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8834473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2322
1.3584 0.8650 0.8650 0.5452 0.5452 0.5310 0.5310 0.3879 0.3879 0.4561
0.3453 0.3086 0.3086 0.2562 0.2562 0.2205 0.1645 0.0262 0.1094 0.1028
0.1028 0.0980 0.0035 0.0035 0.0094 0.0122 0.0122 0.0704 0.0635 0.0635
0.0677 0.0564 0.0564 0.0286 0.0352 0.0352 0.0533 0.0443 0.0443 0.0402
0.0474
free energy = -0.552437631695E+02 energy without entropy= -0.539407497820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 83) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1930455E-04 (-0.4307053E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8811235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
1.4742 0.9045 0.9045 0.6922 0.5611 0.3411 0.3411 0.4759 0.4759 0.4028
0.4028 0.3558 0.3558 0.3484 0.2851 0.2207 0.1651 0.0408 0.1172 0.1172
0.1024 0.0019 0.0019 0.0126 0.0126 0.0119 0.0865 0.0712 0.0712 0.0733
0.0733 0.0297 0.0358 0.0358 0.0568 0.0568 0.0384 0.0455 0.0455 0.0532
0.0532 0.0492
free energy = -0.552437438649E+02 energy without entropy= -0.539396445762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 84) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1383129E-03 (-0.3751645E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8810454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2524
1.5823 0.9884 0.9884 0.7590 0.7590 0.5997 0.5679 0.5213 0.5213 0.3399
0.3399 0.3693 0.3039 0.2445 0.2445 0.1027 0.1945 0.1822 0.1301 0.0122
0.1013 0.1013 0.0905 0.0034 0.0170 0.0170 0.0096 0.0096 0.0394 0.0394
0.0686 0.0686 0.0706 0.0620 0.0620 0.0296 0.0431 0.0431 0.0351 0.0397
0.0541 0.0489 0.0489
free energy = -0.552438821778E+02 energy without entropy= -0.539394564396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 85) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1421084E-03 (-0.3603667E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8802880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2673
1.7701 1.0518 1.0518 0.9155 0.6997 0.6997 0.5736 0.5561 0.4636 0.4636
0.4480 0.3775 0.1427 0.2962 0.2140 0.2140 0.2076 0.2076 0.1663 0.1387
0.0205 0.1027 0.0935 0.0907 0.0043 0.0043 0.0144 0.0144 0.0118 0.0437
0.0437 0.0762 0.0678 0.0610 0.0610 0.0300 0.0385 0.0385 0.0500 0.0500
0.0515 0.0515 0.0408 0.0419
free energy = -0.552440242861E+02 energy without entropy= -0.539388843675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 86) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.4458124E-04 (-0.3799103E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8790691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2283
1.3046 0.8197 0.7561 0.7561 0.6375 0.4763 0.4101 0.4101 0.4003 0.4003
0.3642 0.2882 0.2882 0.1158 0.2161 0.1915 0.1633 0.0343 0.1297 0.0944
0.0033 0.0033 0.0897 0.0105 0.0159 0.0159 0.0770 0.0600 0.0600 0.0316
0.0316 0.0695 0.0621 0.0621 0.0384 0.0437 0.0437 0.0565 0.0497 0.0505
free energy = -0.552439797049E+02 energy without entropy= -0.539380601264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 87) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2916268E-03 (-0.4646863E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8787131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2335
1.2925 0.9068 0.7506 0.7506 0.6326 0.5033 0.5033 0.4042 0.4042 0.3813
0.3813 0.3574 0.3078 0.1295 0.2056 0.2056 0.1908 0.1537 0.0344 0.1155
0.0940 0.0893 0.0893 0.0032 0.0032 0.0107 0.0154 0.0154 0.0771 0.0299
0.0299 0.0359 0.0359 0.0610 0.0610 0.0627 0.0450 0.0450 0.0495 0.0520
0.0556
free energy = -0.552442713317E+02 energy without entropy= -0.539394370497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 88) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.6684480E-03 (-0.3282449E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8777827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.2977 0.9456 0.7199 0.7199 0.7434 0.6313 0.4626 0.4626 0.5083 0.4110
0.4110 0.3729 0.3729 0.2665 0.2052 0.2052 0.1627 0.0458 0.0376 0.1270
0.1270 0.0945 0.0945 0.0030 0.0030 0.0837 0.0093 0.0173 0.0173 0.0237
0.0707 0.0642 0.0642 0.0441 0.0441 0.0357 0.0357 0.0603 0.0536 0.0513
0.0513 0.0459
free energy = -0.552436028837E+02 energy without entropy= -0.539375887345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 89) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1843010E-03 (-0.2652894E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8772735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2530
1.3915 0.9323 0.8574 0.8574 0.6567 0.6567 0.6607 0.5829 0.4059 0.4059
0.3823 0.3823 0.3525 0.3121 0.2413 0.0702 0.2044 0.1619 0.1619 0.0347
0.1293 0.0029 0.0029 0.0901 0.0901 0.0931 0.0856 0.0094 0.0161 0.0212
0.0212 0.0674 0.0674 0.0356 0.0356 0.0434 0.0434 0.0588 0.0588 0.0460
0.0482 0.0482 0.0547
free energy = -0.552434185827E+02 energy without entropy= -0.539371083136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3458045E-04 (-0.2423913E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8772175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2433
1.3181 0.8655 0.7191 0.7191 0.7443 0.6962 0.6962 0.5014 0.2102 0.4021
0.4021 0.3925 0.3925 0.3580 0.3227 0.1917 0.1917 0.1832 0.1508 0.1508
0.0345 0.0197 0.0921 0.0921 0.0946 0.0861 0.0026 0.0026 0.0148 0.0148
0.0079 0.0659 0.0659 0.0295 0.0352 0.0352 0.0410 0.0410 0.0449 0.0618
0.0517 0.0517 0.0553 0.0553
free energy = -0.552433840022E+02 energy without entropy= -0.539368609607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 91) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3393048E-04 (-0.2225502E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8771057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
0.8899 0.8098 0.8098 0.6614 0.5039 0.5039 0.5148 0.4008 0.3911 0.3911
0.3039 0.3039 0.2461 0.2461 0.1275 0.1275 0.1892 0.1892 0.1802 0.1221
0.0065 0.1093 0.1025 0.0188 0.0188 0.0111 0.0869 0.0869 0.0195 0.0292
0.0292 0.0732 0.0354 0.0400 0.0604 0.0604 0.0490 0.0544 0.0544 0.0550
free energy = -0.552434179327E+02 energy without entropy= -0.539366416654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 92) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1888713E-02 (-0.2734034E-02)
number of electron 88.0000054 magnetization
augmentation part 1.9087056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.9229 0.8331 0.8331 0.7203 0.5652 0.4846 0.4846 0.5007 0.3848 0.3848
0.3853 0.2999 0.2999 0.2405 0.2405 0.2019 0.2019 0.0917 0.0917 0.1263
0.1232 0.1232 0.0074 0.0974 0.0112 0.0204 0.0204 0.0854 0.0802 0.0190
0.0290 0.0290 0.0697 0.0354 0.0397 0.0607 0.0576 0.0550 0.0535 0.0493
0.0493
free energy = -0.552453066458E+02 energy without entropy= -0.539502360314E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 93) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6339624E-02 (-0.1157778E-02)
number of electron 88.0000054 magnetization
augmentation part 1.8878008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
0.8867 0.8296 0.8296 0.6088 0.6088 0.5852 0.5125 0.5125 0.3949 0.3905
0.3905 0.3387 0.3387 0.2655 0.2655 0.2362 0.2144 0.0779 0.0779 0.1659
0.0096 0.1178 0.1126 0.1126 0.0113 0.0208 0.0208 0.0176 0.0819 0.0819
0.0793 0.0268 0.0283 0.0722 0.0647 0.0362 0.0401 0.0444 0.0493 0.0545
0.0571 0.0581
free energy = -0.552516462698E+02 energy without entropy= -0.539462524695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 94) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9552213E-03 (-0.2993123E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8798743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2484
1.2969 0.7903 0.7903 0.7221 0.7221 0.5789 0.5241 0.5241 0.1933 0.4401
0.3931 0.3931 0.3330 0.3330 0.3141 0.3141 0.2667 0.2080 0.2080 0.1499
0.0125 0.0125 0.1068 0.1068 0.1019 0.0103 0.0285 0.0285 0.0180 0.0841
0.0275 0.0287 0.0781 0.0707 0.0707 0.0664 0.0361 0.0397 0.0440 0.0489
0.0532 0.0553 0.0580
free energy = -0.552526014911E+02 energy without entropy= -0.539393795578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 95) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7515640E-03 (-0.9170036E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8804325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2594
1.5675 0.8137 0.8137 0.7416 0.6895 0.5344 0.5344 0.5594 0.5594 0.4429
0.1240 0.3820 0.3820 0.3606 0.3244 0.3244 0.2718 0.2718 0.1907 0.1907
0.1501 0.1158 0.1158 0.0195 0.0195 0.0944 0.0120 0.0243 0.0243 0.0856
0.0184 0.0728 0.0728 0.0271 0.0271 0.0676 0.0358 0.0388 0.0435 0.0486
0.0526 0.0526 0.0581 0.0560
free energy = -0.552533530551E+02 energy without entropy= -0.539393265285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 96) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1973202E-03 (-0.4752898E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8760802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
0.9167 0.9167 0.6546 0.6546 0.4328 0.4328 0.5231 0.4647 0.4190 0.4190
0.3639 0.3639 0.3133 0.3133 0.2609 0.1249 0.1249 0.1779 0.1779 0.1427
0.1427 0.1204 0.0018 0.0838 0.0758 0.0758 0.0122 0.0190 0.0190 0.0290
0.0290 0.0700 0.0596 0.0596 0.0382 0.0556 0.0506 0.0506 0.0412 0.0423
free energy = -0.552535503753E+02 energy without entropy= -0.539388519144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 97) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6351921E-03 (-0.2604256E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8755308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2361
0.9380 0.9380 0.6371 0.6047 0.6047 0.4577 0.4577 0.4621 0.4621 0.4626
0.3434 0.3434 0.3576 0.3576 0.3049 0.1432 0.1432 0.1818 0.1818 0.1564
0.1434 0.1204 0.0018 0.0894 0.0894 0.0121 0.0172 0.0210 0.0258 0.0258
0.0738 0.0698 0.0368 0.0416 0.0416 0.0641 0.0465 0.0583 0.0583 0.0520
0.0542
free energy = -0.552529151832E+02 energy without entropy= -0.539443568135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 98) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3673765E-03 (-0.2190208E-03)
number of electron 88.0000053 magnetization
augmentation part 1.8785150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
0.9157 0.9157 0.6434 0.6304 0.6304 0.5027 0.5027 0.4754 0.4754 0.4340
0.4340 0.3425 0.3425 0.3611 0.3510 0.3008 0.1550 0.1550 0.1905 0.1435
0.1435 0.1391 0.1193 0.0020 0.0869 0.0869 0.0108 0.0173 0.0180 0.0258
0.0258 0.0751 0.0360 0.0411 0.0423 0.0423 0.0699 0.0517 0.0537 0.0612
0.0585 0.0585
free energy = -0.552532825597E+02 energy without entropy= -0.539389654320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 99) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2760415E-03 (-0.5101385E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8732570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.0634 0.9928 0.9928 0.7176 0.6170 0.5361 0.5361 0.5311 0.4743 0.4213
0.3775 0.3648 0.3648 0.3522 0.2995 0.2638 0.2356 0.2356 0.1198 0.1198
0.1801 0.1801 0.1177 0.0013 0.0947 0.0947 0.0845 0.0112 0.0167 0.0177
0.0249 0.0249 0.0758 0.0697 0.0367 0.0417 0.0417 0.0417 0.0516 0.0572
0.0572 0.0553 0.0601
free energy = -0.552535586013E+02 energy without entropy= -0.539367324695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 100) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2336165E-05 (-0.2289077E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8762627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
1.2249 1.0988 0.9308 0.7700 0.6174 0.5549 0.5549 0.5404 0.4638 0.4638
0.4244 0.3644 0.3644 0.3702 0.3455 0.3132 0.3132 0.2989 0.1242 0.1242
0.1842 0.1631 0.1631 0.1162 0.1162 0.0014 0.0873 0.0832 0.0121 0.0174
0.0174 0.0250 0.0250 0.0748 0.0697 0.0367 0.0367 0.0423 0.0423 0.0579
0.0579 0.0514 0.0545 0.0582
free energy = -0.552535609374E+02 energy without entropy= -0.539377557352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 101) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4317761E-03 (-0.1404981E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8788070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
1.4336 1.0370 0.8234 0.6192 0.6192 0.4783 0.4783 0.4713 0.3684 0.3684
0.3846 0.3498 0.3339 0.3339 0.2108 0.2045 0.2045 0.1575 0.1575 0.1405
0.1176 0.1176 0.0005 0.0833 0.0833 0.0826 0.0120 0.0131 0.0197 0.0696
0.0347 0.0347 0.0315 0.0417 0.0417 0.0467 0.0536 0.0536 0.0578 0.0578
free energy = -0.552539927135E+02 energy without entropy= -0.539401465017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 102) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5348219E-04 (-0.1752083E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8784685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2589
1.3538 1.1754 0.8267 0.6729 0.6507 0.4777 0.4777 0.4742 0.3723 0.3723
0.3796 0.3590 0.3490 0.3321 0.2445 0.2277 0.2277 0.1846 0.1695 0.1247
0.1247 0.1308 0.1130 0.0007 0.0864 0.0864 0.0121 0.0121 0.0699 0.0211
0.0642 0.0574 0.0574 0.0524 0.0524 0.0346 0.0346 0.0312 0.0361 0.0421
0.0421
free energy = -0.552539392313E+02 energy without entropy= -0.539375155694E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 103) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4186462E-04 (-0.1556110E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8805332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2631
1.3018 1.1939 0.8330 0.6602 0.6602 0.5205 0.5205 0.4551 0.4551 0.4389
0.3805 0.3585 0.3585 0.3499 0.3322 0.2539 0.2138 0.2138 0.1790 0.1253
0.1253 0.1310 0.1310 0.0002 0.0876 0.0876 0.0118 0.0118 0.0208 0.0686
0.0686 0.0312 0.0346 0.0346 0.0414 0.0414 0.0417 0.0585 0.0585 0.0528
0.0528 0.0541
free energy = -0.552538973667E+02 energy without entropy= -0.539408890648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 104) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3487301E-03 (-0.1167210E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8799840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2736
1.3367 1.1515 0.8319 0.7375 0.7375 0.5869 0.5869 0.5508 0.4728 0.3914
0.3914 0.3904 0.3594 0.3494 0.3318 0.3318 0.2578 0.2147 0.2147 0.1770
0.1400 0.1270 0.1270 0.0002 0.1084 0.0111 0.0111 0.0966 0.0898 0.0193
0.0279 0.0291 0.0673 0.0673 0.0365 0.0397 0.0412 0.0431 0.0620 0.0520
0.0520 0.0562 0.0562
free energy = -0.552542460968E+02 energy without entropy= -0.539409169019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 105) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4120422E-03 (-0.2007117E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8791780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
1.5941 1.4659 1.0582 0.8725 0.6658 0.6658 0.5666 0.4653 0.4653 0.4788
0.4249 0.3865 0.3865 0.3602 0.3602 0.3332 0.3332 0.2364 0.2364 0.1643
0.1414 0.1414 0.1407 0.1175 0.1175 0.0004 0.1006 0.0112 0.0112 0.0864
0.0194 0.0285 0.0285 0.0704 0.0338 0.0388 0.0414 0.0414 0.0631 0.0491
0.0557 0.0557 0.0561 0.0561
free energy = -0.552546581390E+02 energy without entropy= -0.539413191415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 106) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3888855E-03 (-0.9261145E-05)
number of electron 88.0000053 magnetization
augmentation part 1.8802059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
1.1708 1.1708 0.9638 0.5873 0.5873 0.5152 0.4195 0.4195 0.4027 0.4027
0.3694 0.3694 0.3226 0.3226 0.2384 0.2384 0.1822 0.1352 0.1352 0.1623
0.1473 0.1247 0.1045 0.0009 0.0842 0.0113 0.0122 0.0741 0.0217 0.0305
0.0305 0.0422 0.0422 0.0363 0.0390 0.0654 0.0513 0.0610 0.0574 0.0568
free energy = -0.552550470246E+02 energy without entropy= -0.539427537846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 107) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1089479E-03 (-0.1265054E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8782349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
1.1648 1.0308 1.0308 0.6873 0.6873 0.4409 0.4409 0.4468 0.4468 0.3967
0.3859 0.3681 0.3225 0.3225 0.3057 0.2614 0.2614 0.1664 0.1172 0.1172
0.1473 0.1211 0.1211 0.0018 0.0945 0.0861 0.0109 0.0122 0.0217 0.0715
0.0302 0.0302 0.0362 0.0370 0.0421 0.0421 0.0613 0.0501 0.0554 0.0554
0.0567
free energy = -0.552551559724E+02 energy without entropy= -0.539424214110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 108) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1233466E-03 (-0.1631713E-04)
number of electron 88.0000053 magnetization
augmentation part 1.8791517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.5192 1.3024 1.0396 0.6647 0.6647 0.5281 0.4366 0.4366 0.4226 0.4226
0.3916 0.3659 0.3659 0.3193 0.3193 0.2887 0.2887 0.2254 0.1568 0.1208
0.1208 0.1319 0.1319 0.0017 0.0976 0.0109 0.0120 0.0830 0.0830 0.0206
0.0306 0.0306 0.0342 0.0367 0.0423 0.0423 0.0638 0.0509 0.0509 0.0555
0.0562 0.0593
free energy = -0.552552793191E+02 energy without entropy= -0.539404526812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 109) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2766476E-03 (-0.8605494E-05)
number of electron 88.0000053 magnetization
augmentation part 1.8795136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
1.7255 1.1292 1.1292 0.6846 0.6846 0.4628 0.4628 0.5380 0.5119 0.4287
0.4287 0.3774 0.3774 0.3654 0.3222 0.3222 0.2659 0.2659 0.1671 0.1576
0.1576 0.1201 0.1201 0.1249 0.0017 0.0987 0.0109 0.0120 0.0199 0.0823
0.0722 0.0722 0.0319 0.0319 0.0307 0.0370 0.0370 0.0456 0.0456 0.0554
0.0554 0.0579 0.0592
free energy = -0.552555559666E+02 energy without entropy= -0.539424529024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 110) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6466939E-05 (-0.3268828E-05)
number of electron 88.0000053 magnetization
augmentation part 1.8795136 magnetization
free energy = -0.552555624336E+02 energy without entropy= -0.539415136648E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0902 2 -94.9279 3 -62.8773 4 -62.0212 5 -62.9211
6 -62.1324 7 -62.1198 8 -62.1667 9 -62.0208 10 -60.5826
11 -80.1522 12 -80.0140 13 -79.9774 14 -79.9863 15 -43.6191
16 -41.8701 17 -41.4634 18 -41.4522 19 -42.2496 20 -42.2920
21 -41.6666 22 -42.4791 23 -42.1780 24 -41.8062 25 -42.9940
26 -42.7764 27 -43.3501 28 -41.5931 29 -41.4269 30 -41.5648
31 -41.4980 32 -41.4616 33 -41.4270 34 -41.5689 35 -41.7596
36 -43.2563 37 -43.3806 38 -43.6343
E-fermi : -5.7718 XC(G=0): -2.0845 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7560 2.00000
2 -20.6528 2.00000
3 -20.6519 2.00000
4 -20.6445 2.00000
5 -16.5134 2.00000
6 -16.5033 2.00000
7 -16.0939 2.00000
8 -15.9290 2.00000
9 -15.6856 2.00000
10 -14.9834 2.00000
11 -14.4582 2.00000
12 -14.2244 2.00000
13 -12.7168 2.00000
14 -12.6194 2.00000
15 -10.6398 2.00000
16 -9.8238 2.00000
17 -8.0624 2.00000
18 -8.0466 2.00000
19 -8.0399 2.00000
20 -8.0369 2.00000
21 -8.0309 2.00000
22 -6.8777 2.00000
23 -6.0618 2.05961
24 -5.9942 2.06640
25 -5.9481 2.01616
26 -5.9284 1.97114
27 -5.8994 1.87274
28 -5.8947 1.85306
29 -5.8941 1.85020
30 -5.8646 1.69972
31 -5.8617 1.68238
32 -5.8511 1.61651
33 -5.8411 1.54957
34 -5.8327 1.49032
35 -5.8314 1.48047
36 -5.8266 1.44531
37 -5.8219 1.40964
38 -5.8207 1.40080
39 -5.8150 1.35693
40 -5.8108 1.32348
41 -5.8021 1.25384
42 -5.7990 1.22849
43 -5.7775 1.04827
44 -5.7682 0.97023
45 -5.7604 0.90442
46 -5.7536 0.84665
47 -5.7486 0.80529
48 -5.7330 0.67867
49 -5.7232 0.60244
50 -5.7209 0.58475
51 -5.7172 0.55700
52 -5.7157 0.54579
53 -5.7056 0.47277
54 -5.7011 0.44133
55 -5.6972 0.41533
56 -5.6958 0.40602
57 -5.6923 0.38293
58 -5.6907 0.37230
59 -5.6828 0.32343
60 -5.6771 0.28962
61 -5.6710 0.25545
62 -5.6622 0.20958
63 -5.6540 0.17033
64 -5.6265 0.06251
65 -5.6217 0.04762
66 -5.5936 -0.01948
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.893 0.000 0.000 0.000 0.000 0.001 0.000
27.893 38.934 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.399 0.000 0.000 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.000 0.001 8.207 0.000 0.001 15.326 0.001 0.001
0.001 0.001 0.000 8.209 0.000 0.001 15.329 0.001
0.000 0.000 0.001 0.000 8.206 0.001 0.001 15.324
total augmentation occupancy for first ion, spin component: 1
1.499 0.195 -0.021 -0.008 0.004 0.004 0.004 -0.001
0.195 0.026 0.006 -0.004 -0.003 0.001 0.000 -0.000
-0.021 0.006 0.486 -0.012 -0.031 0.031 -0.001 -0.001
-0.008 -0.004 -0.012 0.422 -0.008 -0.001 0.028 -0.001
0.004 -0.003 -0.031 -0.008 0.523 -0.001 -0.001 0.033
0.004 0.001 0.031 -0.001 -0.001 0.002 -0.000 -0.000
0.004 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -211.46922 -257.67972 -121.27816 -121.01118 -88.28335 -0.42283
Hartree 753.78615 741.48048 780.41022 -74.66631 -50.56520 -16.49297
E(xc) -294.85884 -295.43004 -294.33307 -0.52211 -0.30796 0.28496
Local -1411.51935 -1348.26027 -1546.72185 197.07317 145.12764 9.44195
n-local -18.06248 -10.91333 -18.38942 3.72304 2.35941 -3.61191
augment 11.55622 11.90611 11.42940 0.13103 0.01902 0.60331
Kinetic 1149.26009 1141.45559 1162.51575 -3.05623 -7.25406 10.68927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4011303 -11.5348837 -20.4608451 1.6714127 1.0954855 0.4917837
in kB -4.9849176 -3.7335210 -6.6226065 0.5409898 0.3545782 0.1591767
external PRESSURE = -5.1136817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.194E+01 -.483E+00 0.101E+02 -.173E+01 0.296E+00 -.103E+02 0.374E-01 0.238E+00 0.242E+00 -.235E+00 0.170E-01 0.308E-01
0.100E+02 -.136E+02 0.645E+02 -.106E+02 0.133E+02 -.623E+02 0.380E+00 -.643E-01 0.124E+00 0.478E+00 -.157E+00 0.650E-01
-.396E+01 0.224E+02 0.203E+01 0.449E+01 -.236E+02 -.178E+01 -.333E+00 0.151E+01 -.256E+00 -.284E+00 -.786E-01 -.530E-01
0.193E+02 -.187E+02 0.116E+02 -.300E+02 0.326E+02 -.175E+02 0.101E+02 -.132E+02 0.555E+01 0.956E-01 -.409E-01 0.470E-01
-.750E+01 0.222E+00 0.577E+01 0.798E+01 -.875E+00 -.580E+01 -.696E+00 0.991E+00 0.865E-01 -.325E-01 -.165E-01 -.125E-01
0.154E+02 -.716E+01 0.151E+02 -.219E+02 0.105E+02 -.287E+02 0.700E+01 -.408E+01 0.149E+02 -.931E-01 0.311E+00 -.160E+00
0.140E+02 -.160E+02 0.173E+02 -.257E+02 0.236E+02 -.261E+02 0.122E+02 -.810E+01 0.931E+01 0.829E-01 0.272E-01 -.160E-01
0.312E+01 0.413E+00 0.215E+02 -.216E+01 -.266E+01 -.360E+02 -.123E+01 0.243E+01 0.166E+02 0.104E+00 0.122E+00 0.123E+00
-.209E+02 0.455E+01 -.411E+00 0.368E+02 -.651E+01 -.886E+01 -.153E+02 0.194E+01 0.890E+01 -.481E-01 -.134E-01 0.424E-01
0.767E+01 0.125E+02 -.496E+02 -.832E+01 -.141E+02 0.569E+02 0.251E+00 0.229E+01 -.938E+01 0.544E+00 -.149E+00 -.138E+00
-.296E+02 -.316E+01 0.211E+02 0.320E+02 0.187E+01 -.231E+02 -.382E+01 0.173E+01 0.329E+01 0.225E+00 0.807E-02 -.694E-01
-.776E+01 0.346E+02 -.165E+02 0.783E+01 -.346E+02 0.163E+02 -.235E+00 0.231E+00 0.114E+00 0.152E+00 -.936E-01 0.435E-01
0.190E+01 -.154E+01 0.174E+01 -.133E+01 0.171E+01 -.598E+00 -.549E+00 -.175E+00 -.123E+01 -.282E+00 0.851E-01 -.139E+00
0.771E+00 -.153E+02 -.207E+02 -.584E+00 0.151E+02 0.202E+02 0.167E+00 0.285E+00 0.447E+00 -.274E+00 0.764E-01 0.239E-01
0.334E+02 -.331E+01 -.219E+02 -.386E+02 0.401E+01 0.250E+02 0.481E+01 -.649E+00 -.281E+01 -.102E+00 0.147E-02 0.549E-01
-.217E+01 -.348E+01 -.940E+00 0.212E+01 0.330E+01 0.974E+00 0.331E-02 0.246E-01 -.371E-04 -.255E-01 0.176E-01 -.874E-03
0.167E+01 0.211E+01 -.516E+00 -.164E+01 -.210E+01 0.493E+00 0.673E-02 0.993E-02 0.226E-01 -.768E-01 -.313E-01 0.244E-01
0.102E+01 -.132E+01 -.333E+01 -.102E+01 0.127E+01 0.325E+01 0.185E-01 -.125E-01 -.353E-01 -.580E-01 -.897E-01 -.927E-01
0.177E+02 -.954E+01 -.282E+01 -.180E+02 0.968E+01 0.298E+01 0.287E+01 -.153E+01 -.711E+00 -.849E-01 0.291E-01 -.559E-02
0.640E+01 -.683E+01 -.116E+02 -.562E+01 0.659E+01 0.103E+02 0.270E-01 0.583E-01 -.201E+00 -.555E-02 0.231E-01 0.269E-01
-.167E+01 -.470E+01 -.264E+01 0.164E+01 0.465E+01 0.263E+01 -.113E-01 0.131E-01 -.538E-02 0.320E-01 0.147E-01 0.576E-02
0.376E+01 -.480E+01 -.325E+02 -.393E+01 0.499E+01 0.340E+02 0.253E+00 -.564E+00 -.381E+01 0.399E-01 0.534E-01 0.635E-01
-.149E+02 0.392E+00 0.480E+01 0.154E+02 -.730E+00 -.487E+01 -.290E+01 0.129E+01 0.628E+00 -.442E-01 0.575E-01 -.126E-01
0.730E+01 0.280E+01 -.189E+01 -.691E+01 -.273E+01 0.186E+01 -.270E-01 -.117E-01 -.190E-01 -.520E-01 0.467E-02 -.225E-01
-.260E+02 0.163E+02 -.195E+02 0.285E+02 -.180E+02 0.215E+02 -.325E+01 0.232E+01 -.261E+01 0.668E-01 -.163E-01 0.241E-01
-.133E+02 0.695E+01 -.319E+02 0.149E+02 -.784E+01 0.351E+02 -.195E+01 0.108E+01 -.397E+01 -.168E+00 0.124E+00 -.328E+00
0.146E+02 0.191E+01 0.107E+02 -.162E+02 -.206E+01 -.111E+02 0.316E+01 0.424E+00 0.676E+00 -.176E-01 0.701E-02 -.215E-01
0.914E+00 -.325E+00 0.190E+01 -.934E+00 0.258E+00 -.185E+01 0.847E-02 -.328E-02 0.857E-02 0.330E-01 0.366E-02 -.116E-02
0.134E+01 -.875E-01 0.164E+01 -.138E+01 0.108E+00 -.163E+01 0.579E-02 0.112E-01 0.105E-01 0.444E-01 0.519E-03 0.533E-03
-.211E+00 -.185E+01 -.168E+01 0.120E+00 0.179E+01 0.169E+01 0.115E-01 0.615E-02 -.320E-01 0.457E-01 -.431E-01 -.242E-01
0.350E+01 0.305E+00 -.603E+00 -.344E+01 -.285E+00 0.599E+00 0.384E-01 0.171E-01 -.174E-01 0.589E-01 0.417E-01 -.399E-01
-.212E+01 -.187E+00 0.366E+01 0.233E+01 0.135E+00 -.346E+01 -.101E-02 -.956E-03 0.250E-01 -.143E+00 -.469E-02 -.394E-02
-.864E+00 0.192E+00 0.419E+01 0.892E+00 -.189E+00 -.417E+01 -.125E-01 0.749E-02 0.375E-01 -.469E-02 -.368E-01 0.107E+00
0.181E+01 -.278E+01 -.113E+01 -.182E+01 0.273E+01 0.113E+01 -.123E-02 -.375E-02 -.104E-01 0.142E-02 0.378E-01 -.113E-01
-.196E+01 -.558E+01 0.381E+01 0.196E+01 0.546E+01 -.373E+01 -.204E-01 -.243E-02 -.569E-01 -.733E-01 0.201E-01 -.121E-01
-.172E+01 -.360E+01 -.111E+02 0.219E+01 0.329E+01 0.115E+02 0.232E-01 0.202E-01 -.829E+00 -.462E-02 0.113E-01 -.378E-03
-.156E+02 -.484E+01 0.877E+01 0.171E+02 0.498E+01 -.842E+01 -.315E+01 -.469E+00 0.237E+00 0.974E-03 0.122E-01 -.267E-01
-.220E+02 0.310E+02 -.119E+02 0.257E+02 -.359E+02 0.139E+02 -.328E+01 0.433E+01 -.184E+01 0.440E-01 -.550E-01 0.280E-01
-----------------------------------------------------------------------------------------------
-.464E+01 0.741E+01 -.329E+02 0.462E-13 -.213E-13 0.639E-13 0.470E+01 -.767E+01 0.334E+02 -.598E-01 0.280E+00 -.480E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012735 0.067271 0.087154
20.31819 2.68775 6.37044 0.251400 -0.552460 2.312978
8.40147 2.02793 10.64613 -0.090618 0.248768 -0.060348
21.93188 7.82775 1.24164 -0.462301 0.632987 -0.257777
2.42832 15.73444 7.64246 -0.245080 0.320351 0.043666
3.36302 12.06757 10.63981 0.423419 -0.392278 1.074487
15.00830 11.70213 9.28176 0.630087 -0.468280 0.469544
0.68335 9.98151 5.59045 -0.163376 0.302901 2.245723
11.65729 4.86012 3.09659 0.567510 -0.042528 -0.330415
20.37693 2.24433 8.24604 0.144059 0.526823 -2.256219
16.20094 5.29435 12.64321 -1.243854 0.451336 1.199724
14.79689 2.47463 0.41623 -0.005731 0.090718 -0.021897
8.52003 8.27333 12.80176 -0.260844 0.081535 -0.222953
8.08022 10.53999 16.88255 0.079160 0.114643 0.014633
10.70192 4.98893 3.65921 -0.566453 0.047818 0.305478
9.94512 13.86285 1.05597 -0.074583 -0.133758 0.032739
6.06284 3.79476 2.15071 -0.035100 -0.010343 0.023826
3.30803 3.23201 10.64018 -0.048239 -0.143671 -0.204270
7.68914 4.57086 10.79461 2.465935 -1.361773 -0.558182
14.60784 5.82338 14.26933 0.802803 -0.167333 -1.452648
16.70670 9.50117 14.68527 -0.015690 -0.027535 -0.013368
0.60357 10.16587 6.83310 0.128556 -0.323345 -2.232806
8.47812 4.16046 10.61342 -2.453114 1.005666 0.553806
5.11763 7.63834 13.58413 0.304238 0.058621 -0.076882
15.81367 11.13106 9.92768 -0.607825 0.516296 -0.539197
3.87718 11.78507 11.68598 -0.520126 0.311982 -1.061756
11.87365 7.13171 11.51584 1.530803 0.285284 0.263938
15.09123 15.07113 6.76152 0.021417 -0.066511 0.056482
17.90221 8.92764 6.55309 0.007979 0.031366 0.020475
0.00657 6.14367 9.37065 -0.033135 -0.093251 -0.048077
0.40489 9.62441 11.99535 0.159968 0.078280 -0.061264
6.86615 13.78384 8.68380 0.070769 -0.058124 0.224117
2.29655 2.07732 3.66116 0.010500 -0.026375 0.164903
2.25501 12.66670 0.61866 -0.003177 -0.011074 -0.017335
8.25879 11.09574 10.67570 -0.096398 -0.095154 0.002977
12.82544 7.16587 12.95164 0.486416 -0.274992 -0.477103
12.74081 7.24797 11.70554 -1.637035 -0.318728 0.562095
0.56742 6.99003 1.59937 0.464926 -0.605135 0.233751
-----------------------------------------------------------------------------------
total drift: 0.004641 0.014536 -0.001572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.2555624336 eV
energy without entropy= -53.9415136648 energy(sigma->0) = -54.81754618
d Force =-0.6493507E+01[-0.488E+01,-0.811E+01] d Energy =-0.5771566E+01-0.722E+00
d Force = 0.1529040E+03[ 0.138E+03, 0.168E+03] d Ewald = 0.1522676E+03 0.636E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.274E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.3202
eigenvalue spectrum of G is267.8697158.8655 81.8974 26.8136 26.8136 25.2574 5.3922 5.3922 0.7482 0.4872
0.4872 1.7018 1.7018 0.6056 0.7694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1690575E+01 (-0.2809078E+02)
number of electron 88.0000022 magnetization
augmentation part 1.8468362 magnetization
free energy = -0.535649809280E+02 energy without entropy= -0.524073146637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3480910E+02 (-0.6199023E+01)
number of electron 88.0000018 magnetization
augmentation part 1.6849739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1014
0.1014
free energy = -0.883740844165E+02 energy without entropy= -0.883545570576E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2381727E+02 (-0.2262381E+01)
number of electron 88.0000043 magnetization
augmentation part 1.8497360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0859
0.0859 0.0859
free energy = -0.645568154405E+02 energy without entropy= -0.641986926793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5559051E+01 (-0.9453087E+00)
number of electron 88.0000016 magnetization
augmentation part 2.7540065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.0999 0.0999 0.0758
free energy = -0.589977641598E+02 energy without entropy= -0.586971030492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3583259E+01 (-0.9398429E+00)
number of electron 88.0000004 magnetization
augmentation part 0.9296631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0763
0.1073 0.1073 0.0742 0.0166
free energy = -0.554145055134E+02 energy without entropy= -0.545503150413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1306068E+01 (-0.3980424E+00)
number of electron 88.0000022 magnetization
augmentation part 1.8686451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0983
0.1645 0.1645 0.0813 0.0578 0.0233
free energy = -0.541084376072E+02 energy without entropy= -0.529200166057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1635458E+01 (-0.5061485E+00)
number of electron 88.0000005 magnetization
augmentation part 0.7396105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.2139 0.2139 0.0719 0.0719 0.0233 0.0198
free energy = -0.557438960826E+02 energy without entropy= -0.549039210497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1511635E+01 (-0.3448515E+00)
number of electron 88.0000017 magnetization
augmentation part 1.7203988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1105
0.2994 0.1919 0.0943 0.0943 0.0530 0.0203 0.0203
free energy = -0.542322613303E+02 energy without entropy= -0.530990562228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4905380E+00 (-0.4024062E+00)
number of electron 88.0000014 magnetization
augmentation part 1.9466910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1198
0.4475 0.1458 0.1458 0.0874 0.0582 0.0330 0.0204 0.0202
free energy = -0.547227992850E+02 energy without entropy= -0.538206752945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3633831E+00 (-0.2485246E+00)
number of electron 88.0000025 magnetization
augmentation part 1.4354341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.5443 0.1637 0.1637 0.0789 0.0789 0.0527 0.0299 0.0203 0.0203
free energy = -0.543594162059E+02 energy without entropy= -0.533515272888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2631912E-01 (-0.1445725E+00)
number of electron 88.0000015 magnetization
augmentation part 2.2234012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1230
0.5316 0.1773 0.1773 0.0820 0.0820 0.0695 0.0429 0.0265 0.0206 0.0201
free energy = -0.543330970832E+02 energy without entropy= -0.533665464880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1335322E+00 (-0.7656270E-01)
number of electron 88.0000016 magnetization
augmentation part 2.1137062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1199
0.4405 0.2037 0.2037 0.1163 0.1163 0.0748 0.0573 0.0378 0.0279 0.0203
0.0203
free energy = -0.541995649095E+02 energy without entropy= -0.530006748765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4728771E-01 (-0.4823770E-01)
number of electron 88.0000014 magnetization
augmentation part 1.9958559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1204
0.3638 0.3638 0.1628 0.1628 0.0888 0.0888 0.0630 0.0488 0.0203 0.0203
0.0346 0.0272
free energy = -0.542468526209E+02 energy without entropy= -0.530961976534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6269344E-01 (-0.4049512E-01)
number of electron 88.0000018 magnetization
augmentation part 2.0662550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1321
0.4540 0.4540 0.1570 0.1570 0.1172 0.0946 0.0830 0.0558 0.0424 0.0203
0.0203 0.0275 0.0338
free energy = -0.541841591848E+02 energy without entropy= -0.528880518365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7813527E-01 (-0.4796149E-01)
number of electron 88.0000021 magnetization
augmentation part 1.7664330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
0.5595 0.5595 0.1815 0.1815 0.1352 0.1175 0.0707 0.0660 0.0491 0.0203
0.0203 0.0365 0.0275 0.0309
free energy = -0.542622944557E+02 energy without entropy= -0.529299733230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2220115E-01 (-0.6686330E-01)
number of electron 88.0000020 magnetization
augmentation part 1.8779536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1584
0.6676 0.6676 0.1878 0.1878 0.1779 0.0952 0.0952 0.0617 0.0617 0.0422
0.0203 0.0203 0.0341 0.0280 0.0280
free energy = -0.542400933057E+02 energy without entropy= -0.529528831981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2898331E-01 (-0.5311552E-01)
number of electron 88.0000021 magnetization
augmentation part 1.9647574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1653
0.7638 0.7638 0.1877 0.1877 0.1737 0.1069 0.1069 0.0726 0.0611 0.0520
0.0203 0.0203 0.0379 0.0344 0.0278 0.0278
free energy = -0.542111099965E+02 energy without entropy= -0.529045435456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1323297E-01 (-0.4114557E-01)
number of electron 88.0000020 magnetization
augmentation part 1.8477626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1944
0.9967 0.9967 0.2319 0.1862 0.1862 0.1962 0.1038 0.0798 0.0621 0.0621
0.0435 0.0203 0.0203 0.0325 0.0320 0.0270 0.0270
free energy = -0.542243429644E+02 energy without entropy= -0.529065863122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1685355E-01 (-0.5560797E-01)
number of electron 88.0000021 magnetization
augmentation part 1.8059740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
1.1580 1.1580 0.2521 0.2521 0.1872 0.1872 0.0940 0.0940 0.0633 0.0633
0.0547 0.0435 0.0203 0.0203 0.0329 0.0311 0.0273 0.0264
free energy = -0.542411965183E+02 energy without entropy= -0.529527216712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3042886E-01 (-0.2785070E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7159140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2103
1.1904 1.1904 0.2934 0.2934 0.1848 0.1848 0.1043 0.1043 0.0685 0.0685
0.0563 0.0563 0.0427 0.0203 0.0203 0.0331 0.0307 0.0274 0.0264
free energy = -0.542107676573E+02 energy without entropy= -0.527475838508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1027150E-01 (-0.1283197E-01)
number of electron 88.0000021 magnetization
augmentation part 1.8069338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2070
1.2021 1.2021 0.3174 0.3174 0.1841 0.1841 0.1080 0.1080 0.0729 0.0729
0.0603 0.0603 0.0489 0.0431 0.0203 0.0203 0.0330 0.0308 0.0274 0.0264
free energy = -0.542004961607E+02 energy without entropy= -0.528233397098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1258681E-01 (-0.6915189E-02)
number of electron 88.0000021 magnetization
augmentation part 1.8154648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
1.2264 1.2264 0.3449 0.3449 0.1840 0.1840 0.1256 0.1256 0.0881 0.0881
0.0631 0.0631 0.0541 0.0440 0.0411 0.0203 0.0203 0.0331 0.0307 0.0274
0.0264
free energy = -0.541879093550E+02 energy without entropy= -0.527696756345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6251071E-02 (-0.6826921E-02)
number of electron 88.0000020 magnetization
augmentation part 1.8130999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2140
1.2620 1.2620 0.4182 0.4182 0.1883 0.1883 0.1523 0.1523 0.1045 0.0870
0.0649 0.0649 0.0575 0.0527 0.0428 0.0203 0.0203 0.0274 0.0264 0.0308
0.0329 0.0345
free energy = -0.541941604264E+02 energy without entropy= -0.528120046365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4116514E-02 (-0.1023894E-01)
number of electron 88.0000024 magnetization
augmentation part 1.8210413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2202
1.4754 1.1334 0.5086 0.5086 0.1881 0.1881 0.1918 0.1239 0.1239 0.0921
0.0689 0.0689 0.0566 0.0566 0.0461 0.0203 0.0203 0.0421 0.0264 0.0274
0.0334 0.0308 0.0321
free energy = -0.541982769401E+02 energy without entropy= -0.528359576677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1004156E-01 (-0.6577470E-02)
number of electron 88.0000022 magnetization
augmentation part 1.8277290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2200
1.5192 1.1058 0.5518 0.5518 0.1882 0.1882 0.1901 0.1539 0.1092 0.1092
0.0844 0.0683 0.0683 0.0577 0.0551 0.0203 0.0203 0.0453 0.0422 0.0264
0.0274 0.0308 0.0335 0.0323
free energy = -0.541882353774E+02 energy without entropy= -0.528053937174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 26) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2060192E-02 (-0.1753409E-02)
number of electron 88.0000021 magnetization
augmentation part 1.8467252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2380
1.6994 1.0958 0.6312 0.6312 0.3498 0.2400 0.1877 0.1877 0.1191 0.1191
0.0928 0.0715 0.0715 0.0605 0.0605 0.0539 0.0203 0.0203 0.0447 0.0420
0.0274 0.0264 0.0308 0.0334 0.0322
free energy = -0.541902955696E+02 energy without entropy= -0.528296063820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7551392E-02 (-0.2773985E-02)
number of electron 88.0000021 magnetization
augmentation part 1.8245024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2496
1.9545 0.9503 0.9503 0.5111 0.5111 0.2358 0.1874 0.1874 0.1211 0.1211
0.0897 0.0897 0.0675 0.0675 0.0573 0.0573 0.0516 0.0203 0.0203 0.0449
0.0420 0.0264 0.0274 0.0334 0.0308 0.0322
free energy = -0.541978469618E+02 energy without entropy= -0.528231490509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5099503E-02 (-0.2317827E-02)
number of electron 88.0000020 magnetization
augmentation part 1.8287453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2524
2.0817 1.0160 1.0160 0.4849 0.4849 0.2490 0.1872 0.1872 0.1288 0.1288
0.0996 0.0996 0.0722 0.0722 0.0612 0.0612 0.0551 0.0203 0.0203 0.0507
0.0447 0.0420 0.0264 0.0274 0.0334 0.0308 0.0322
free energy = -0.541927474592E+02 energy without entropy= -0.528197882929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 29) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2985597E-02 (-0.9170059E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8477840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2505
2.1496 1.0016 1.0016 0.4708 0.4708 0.2819 0.1872 0.1872 0.1476 0.1476
0.1125 0.1125 0.0937 0.0713 0.0713 0.0631 0.0598 0.0551 0.0203 0.0203
0.0504 0.0449 0.0420 0.0264 0.0274 0.0334 0.0308 0.0322
free energy = -0.541897618622E+02 energy without entropy= -0.528219843458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6093351E-03 (-0.3543832E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8576838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2506
2.2074 0.9712 0.9712 0.4737 0.4737 0.3977 0.2216 0.1875 0.1875 0.1278
0.1278 0.1101 0.1013 0.0716 0.0716 0.0663 0.0586 0.0586 0.0542 0.0203
0.0203 0.0503 0.0447 0.0420 0.0264 0.0274 0.0308 0.0334 0.0322
free energy = -0.541903711973E+02 energy without entropy= -0.528323402640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 31) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1351909E-02 (-0.3357919E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8652181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
2.3407 0.9915 0.9915 0.7160 0.5387 0.5387 0.3836 0.1875 0.1875 0.1926
0.1280 0.1174 0.1174 0.0946 0.0718 0.0718 0.0645 0.0203 0.0203 0.0586
0.0573 0.0536 0.0500 0.0448 0.0420 0.0264 0.0274 0.0334 0.0308 0.0322
free energy = -0.541917231065E+02 energy without entropy= -0.528409448483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1685316E-02 (-0.2239342E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8633150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2748
2.3950 1.0633 1.0633 0.7508 0.4962 0.4962 0.4343 0.1875 0.1875 0.1930
0.1337 0.1166 0.1166 0.0902 0.0902 0.0717 0.0717 0.0203 0.0203 0.0625
0.0603 0.0560 0.0540 0.0500 0.0448 0.0420 0.0264 0.0274 0.0334 0.0308
0.0322
free energy = -0.541934084226E+02 energy without entropy= -0.528372790904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 33) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4376155E-03 (-0.1773987E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8601347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
2.4265 1.1025 1.1025 0.7505 0.4925 0.4925 0.4181 0.1875 0.1875 0.1914
0.1914 0.1218 0.1218 0.1123 0.0964 0.0722 0.0722 0.0681 0.0203 0.0203
0.0619 0.0609 0.0562 0.0538 0.0499 0.0448 0.0420 0.0264 0.0274 0.0308
0.0334 0.0322
free energy = -0.541929708071E+02 energy without entropy= -0.528355786989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1049086E-03 (-0.1099400E-03)
number of electron 88.0000020 magnetization
augmentation part 1.8545249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
2.4793 1.2071 1.2071 0.7774 0.5296 0.5296 0.3786 0.3786 0.1875 0.1875
0.2019 0.1229 0.1193 0.1193 0.0945 0.0945 0.0719 0.0719 0.0633 0.0203
0.0203 0.0597 0.0567 0.0538 0.0535 0.0500 0.0448 0.0420 0.0274 0.0264
0.0308 0.0334 0.0322
free energy = -0.541930757157E+02 energy without entropy= -0.528345429458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2171666E-03 (-0.5147440E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8508467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
2.4807 1.2448 1.2448 0.6960 0.5622 0.5622 0.4051 0.4051 0.1875 0.1875
0.2015 0.1189 0.1189 0.1227 0.1227 0.0933 0.0933 0.0719 0.0719 0.0636
0.0203 0.0203 0.0592 0.0570 0.0539 0.0539 0.0500 0.0448 0.0420 0.0274
0.0264 0.0308 0.0334 0.0322
free energy = -0.541932928823E+02 energy without entropy= -0.528333169238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5220335E-04 (-0.2372380E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8532558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2818
2.4788 1.2701 1.2701 0.6279 0.6279 0.5691 0.4166 0.4166 0.1875 0.1875
0.2209 0.1937 0.1255 0.1190 0.1190 0.0985 0.0950 0.0818 0.0719 0.0719
0.0203 0.0203 0.0632 0.0597 0.0566 0.0540 0.0534 0.0500 0.0448 0.0420
0.0274 0.0264 0.0308 0.0334 0.0322
free energy = -0.541932406789E+02 energy without entropy= -0.528324158807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 37) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7473441E-04 (-0.2246507E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8562899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
2.4818 1.2993 1.2993 0.6551 0.6551 0.6197 0.4362 0.4362 0.3239 0.1875
0.1875 0.1979 0.1500 0.1194 0.1194 0.1198 0.0928 0.0928 0.0718 0.0718
0.0203 0.0203 0.0678 0.0264 0.0274 0.0308 0.0334 0.0322 0.0629 0.0420
0.0448 0.0599 0.0500 0.0565 0.0541 0.0534
free energy = -0.541933154134E+02 energy without entropy= -0.528338197884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 38) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4410886E-04 (-0.1507599E-04)
number of electron 88.0000020 magnetization
augmentation part 1.8557778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
2.4801 1.3424 1.3424 0.7605 0.6770 0.6770 0.4326 0.4326 0.3368 0.1875
0.1875 0.2025 0.2025 0.1195 0.1195 0.1209 0.0937 0.0937 0.0854 0.0203
0.0203 0.0719 0.0719 0.0264 0.0274 0.0308 0.0334 0.0322 0.0420 0.0448
0.0638 0.0599 0.0599 0.0500 0.0562 0.0541 0.0532
free energy = -0.541933595222E+02 energy without entropy= -0.528347345574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 39) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1098755E-04 (-0.7934698E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8526329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
2.5089 1.6458 1.1876 0.9691 0.9691 0.5972 0.5972 0.4130 0.4130 0.3550
0.1875 0.1875 0.2023 0.1426 0.1226 0.1190 0.1190 0.0930 0.0930 0.0203
0.0203 0.0799 0.0718 0.0718 0.0264 0.0274 0.0308 0.0334 0.0322 0.0420
0.0448 0.0635 0.0500 0.0588 0.0588 0.0532 0.0543 0.0559
free energy = -0.541933705098E+02 energy without entropy= -0.528325293233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 40) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5479078E-04 (-0.1969684E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8543347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3204
2.5642 1.7580 1.0629 1.0220 1.0220 0.6642 0.6642 0.4388 0.4388 0.3768
0.3201 0.1875 0.1875 0.2020 0.1425 0.1224 0.1190 0.1190 0.0931 0.0931
0.0203 0.0203 0.0800 0.0718 0.0718 0.0264 0.0274 0.0308 0.0334 0.0322
0.0420 0.0448 0.0635 0.0500 0.0587 0.0587 0.0532 0.0543 0.0559
free energy = -0.541934253006E+02 energy without entropy= -0.528337428719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 41) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3561545E-04 (-0.1559312E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8527261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3341
2.5967 1.8715 1.1475 1.1475 0.9543 0.7093 0.7093 0.4845 0.4845 0.3892
0.3892 0.3200 0.1875 0.1875 0.2018 0.1429 0.1191 0.1191 0.1223 0.0931
0.0931 0.0203 0.0203 0.0800 0.0718 0.0718 0.0264 0.0274 0.0308 0.0334
0.0322 0.0420 0.0448 0.0635 0.0500 0.0587 0.0587 0.0532 0.0543 0.0559
free energy = -0.541934609160E+02 energy without entropy= -0.528327451662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 42) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3659462E-04 (-0.9120467E-06)
number of electron 88.0000020 magnetization
augmentation part 1.8537824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3607
2.6575 1.9797 1.3734 1.3734 0.9378 0.8511 0.8511 0.5485 0.5485 0.4193
0.4193 0.3520 0.3153 0.1875 0.1875 0.2018 0.1427 0.1223 0.1191 0.1191
0.0931 0.0931 0.0203 0.0203 0.0800 0.0718 0.0718 0.0264 0.0274 0.0308
0.0334 0.0322 0.0420 0.0635 0.0448 0.0500 0.0587 0.0587 0.0532 0.0543
0.0559
free energy = -0.541934975106E+02 energy without entropy= -0.528331282039E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 43) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4164858E-04 (-0.1018458E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8543610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3982
3.2080 2.4201 1.4578 1.4578 0.8864 0.8864 0.8352 0.7009 0.7009 0.4520
0.4275 0.4275 0.3898 0.3135 0.1875 0.1875 0.2018 0.1427 0.1223 0.1190
0.1190 0.0931 0.0931 0.0203 0.0203 0.0800 0.0718 0.0718 0.0264 0.0274
0.0308 0.0334 0.0322 0.0420 0.0448 0.0635 0.0500 0.0587 0.0587 0.0532
0.0543 0.0559
free energy = -0.541935391592E+02 energy without entropy= -0.528336212133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 44) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3542687E-04 (-0.1569856E-05)
number of electron 88.0000020 magnetization
augmentation part 1.8529400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4099
3.6255 2.4893 1.5509 1.0882 1.0631 1.0631 0.8065 0.8065 0.5376 0.5376
0.4259 0.4259 0.3662 0.3662 0.3125 0.1875 0.1875 0.2018 0.1427 0.1223
0.1190 0.1190 0.0931 0.0931 0.0203 0.0203 0.0800 0.0718 0.0718 0.0264
0.0274 0.0308 0.0334 0.0322 0.0420 0.0448 0.0635 0.0500 0.0587 0.0587
0.0532 0.0543 0.0559
free energy = -0.541935745861E+02 energy without entropy= -0.528330185555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 45) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1031157E-04 (-0.5176582E-06)
number of electron 88.0000020 magnetization
augmentation part 1.8534149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
3.6253 2.4888 1.5143 1.1351 1.1351 1.0560 0.7925 0.7925 0.5696 0.5696
0.4329 0.4329 0.3797 0.3797 0.3288 0.3161 0.1875 0.1875 0.2018 0.1427
0.1223 0.1190 0.1190 0.0931 0.0931 0.0203 0.0203 0.0800 0.0718 0.0718
0.0264 0.0274 0.0308 0.0334 0.0322 0.0420 0.0448 0.0635 0.0500 0.0587
0.0587 0.0532 0.0543 0.0559
free energy = -0.541935848976E+02 energy without entropy= -0.528332230684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 46) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3932570E-05 (-0.3340958E-06)
number of electron 88.0000020 magnetization
augmentation part 1.8534149 magnetization
free energy = -0.541935888302E+02 energy without entropy= -0.528331360077E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0817 2 -94.9796 3 -62.8658 4 -62.0542 5 -62.9296
6 -62.1345 7 -62.1463 8 -62.3201 9 -62.0522 10 -60.6233
11 -80.1186 12 -80.0149 13 -79.9500 14 -79.9802 15 -43.4265
16 -41.8609 17 -41.4635 18 -41.4665 19 -42.3186 20 -42.2064
21 -41.6675 22 -41.9972 23 -42.2064 24 -41.7703 25 -42.8572
26 -42.8391 27 -43.3222 28 -41.5850 29 -41.4256 30 -41.5681
31 -41.4945 32 -41.4759 33 -41.4445 34 -41.5619 35 -41.7433
36 -43.2638 37 -43.3534 38 -43.4124
E-fermi : -5.7702 XC(G=0): -2.0944 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7247 2.00000
2 -20.6506 2.00000
3 -20.6419 2.00000
4 -20.6383 2.00000
5 -16.3801 2.00000
6 -16.3734 2.00000
7 -15.9949 2.00000
8 -15.9792 2.00000
9 -15.2514 2.00000
10 -14.9376 2.00000
11 -14.4772 2.00000
12 -14.2410 2.00000
13 -12.7113 2.00000
14 -12.5428 2.00000
15 -10.4175 2.00000
16 -9.8890 2.00000
17 -8.0471 2.00000
18 -8.0430 2.00000
19 -8.0425 2.00000
20 -8.0382 2.00000
21 -7.9907 2.00000
22 -6.6582 2.00000
23 -6.0514 2.06308
24 -5.9679 2.04778
25 -5.9385 1.99975
26 -5.9205 1.95319
27 -5.8942 1.85751
28 -5.8869 1.82480
29 -5.8848 1.81524
30 -5.8614 1.69029
31 -5.8609 1.68693
32 -5.8436 1.57753
33 -5.8352 1.51929
34 -5.8313 1.49163
35 -5.8303 1.48426
36 -5.8237 1.43509
37 -5.8208 1.41371
38 -5.8181 1.39266
39 -5.8117 1.34337
40 -5.8093 1.32421
41 -5.7969 1.22392
42 -5.7949 1.20748
43 -5.7766 1.05402
44 -5.7669 0.97195
45 -5.7634 0.94221
46 -5.7539 0.86299
47 -5.7511 0.83953
48 -5.7345 0.70354
49 -5.7224 0.60786
50 -5.7193 0.58439
51 -5.7140 0.54476
52 -5.7132 0.53852
53 -5.7079 0.50042
54 -5.7005 0.44786
55 -5.6947 0.40887
56 -5.6942 0.40519
57 -5.6914 0.38686
58 -5.6898 0.37694
59 -5.6847 0.34488
60 -5.6789 0.30948
61 -5.6716 0.26787
62 -5.6606 0.20944
63 -5.6506 0.16190
64 -5.6411 0.12116
65 -5.6226 0.05505
66 -5.6030 0.00258
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.001 0.000 0.000
27.891 38.932 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.325 0.001 0.001
0.000 0.001 0.001 8.209 0.000 0.001 15.329 0.001
0.000 0.000 0.001 0.000 8.206 0.001 0.001 15.324
total augmentation occupancy for first ion, spin component: 1
1.502 0.194 -0.021 -0.007 0.005 0.004 0.003 -0.001
0.194 0.026 0.006 -0.005 -0.003 0.001 0.000 -0.000
-0.021 0.006 0.480 -0.016 -0.029 0.030 -0.001 -0.001
-0.007 -0.005 -0.016 0.420 -0.009 -0.001 0.028 -0.001
0.005 -0.003 -0.029 -0.009 0.512 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -215.33059 -259.46134 -126.98599 -120.76151 -85.48792 -6.37766
Hartree 750.43476 736.53210 774.34435 -77.39495 -48.04223 -20.96928
E(xc) -294.20363 -294.74934 -293.66867 -0.53241 -0.34045 0.27538
Local -1405.28083 -1342.44468 -1535.89346 200.19204 140.49063 21.57415
n-local -16.52399 -9.80827 -16.76302 3.60668 2.77031 -3.08339
augment 11.44094 11.63534 11.17977 0.07228 0.04038 0.46593
Kinetic 1146.13624 1138.54187 1158.90437 -2.45081 -7.88085 8.39935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4208036 -13.8480183 -22.9763412 2.7313088 1.5498624 0.2844928
in kB -5.6386296 -4.4822184 -7.4368026 0.8840487 0.5016474 0.0920824
external PRESSURE = -5.8525502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.178E+01 -.525E+00 0.103E+02 -.180E+01 0.366E+00 -.104E+02 0.380E-01 0.221E+00 0.255E+00 -.103E-02 0.170E-02 -.174E-02
0.933E+01 -.127E+02 0.628E+02 -.947E+01 0.123E+02 -.610E+02 0.342E+00 -.171E+00 0.601E+00 0.521E-03 -.984E-03 0.579E-02
-.395E+01 0.228E+02 0.205E+01 0.416E+01 -.245E+02 -.186E+01 -.301E+00 0.222E+01 -.236E+00 -.135E-03 0.155E-03 -.667E-03
0.187E+02 -.177E+02 0.111E+02 -.290E+02 0.311E+02 -.167E+02 0.101E+02 -.132E+02 0.557E+01 -.908E-03 0.166E-02 0.289E-02
-.650E+01 -.569E+00 0.610E+01 0.685E+01 -.528E-02 -.614E+01 -.536E+00 0.866E+00 0.765E-01 -.562E-02 0.900E-03 -.223E-02
0.150E+02 -.755E+01 0.151E+02 -.213E+02 0.118E+02 -.290E+02 0.674E+01 -.463E+01 0.150E+02 -.391E-02 -.516E-03 -.151E-02
0.135E+02 -.154E+02 0.167E+02 -.249E+02 0.230E+02 -.252E+02 0.123E+02 -.813E+01 0.915E+01 0.223E-02 -.126E-02 -.875E-03
0.340E+01 -.257E+00 0.180E+02 -.236E+01 -.119E+01 -.307E+02 -.130E+01 0.179E+01 0.159E+02 -.199E-02 0.167E-03 0.283E-03
-.199E+02 0.442E+01 -.115E+01 0.353E+02 -.642E+01 -.783E+01 -.152E+02 0.201E+01 0.889E+01 0.110E-02 0.168E-02 0.156E-02
0.775E+01 0.114E+02 -.481E+02 -.785E+01 -.131E+02 0.554E+02 0.218E+00 0.226E+01 -.971E+01 0.330E-03 0.110E-02 -.362E-02
-.280E+02 -.378E+01 0.201E+02 0.299E+02 0.275E+01 -.214E+02 -.279E+01 0.137E+01 0.216E+01 0.277E-02 0.385E-02 -.342E-02
-.714E+01 0.344E+02 -.167E+02 0.737E+01 -.346E+02 0.166E+02 -.244E+00 0.256E+00 0.115E+00 0.482E-02 0.115E-02 -.196E-04
0.197E+01 -.152E+01 0.164E+01 -.186E+01 0.187E+01 -.662E+00 -.322E+00 -.312E+00 -.119E+01 -.269E-03 0.287E-02 0.176E-02
0.936E+00 -.155E+02 -.211E+02 -.102E+01 0.153E+02 0.207E+02 0.143E+00 0.293E+00 0.432E+00 -.393E-03 -.522E-03 0.243E-02
0.325E+02 -.338E+01 -.215E+02 -.372E+02 0.400E+01 0.242E+02 0.454E+01 -.632E+00 -.266E+01 -.256E-03 0.471E-03 0.483E-03
-.228E+01 -.338E+01 -.106E+01 0.220E+01 0.323E+01 0.109E+01 0.349E-02 0.241E-01 0.552E-03 0.106E-03 -.903E-03 0.736E-03
0.161E+01 0.206E+01 -.537E+00 -.165E+01 -.208E+01 0.538E+00 0.662E-02 0.977E-02 0.227E-01 -.644E-03 0.158E-03 0.397E-03
0.954E+00 -.139E+01 -.322E+01 -.101E+01 0.127E+01 0.307E+01 0.202E-01 -.103E-01 -.324E-01 -.153E-02 0.206E-03 -.523E-03
0.164E+02 -.878E+01 -.242E+01 -.156E+02 0.831E+01 0.230E+01 0.230E+01 -.125E+01 -.578E+00 -.112E-02 0.332E-02 0.844E-04
0.488E+01 -.651E+01 -.953E+01 -.441E+01 0.640E+01 0.854E+01 -.277E-01 0.808E-01 -.151E+00 0.154E-02 0.680E-03 -.127E-02
-.156E+01 -.460E+01 -.259E+01 0.155E+01 0.456E+01 0.259E+01 -.102E-01 0.138E-01 -.529E-02 0.437E-03 -.156E-03 -.166E-04
0.392E+01 -.307E+01 -.289E+02 -.392E+01 0.304E+01 0.287E+02 0.222E+00 -.335E+00 -.293E+01 -.170E-03 -.610E-03 -.510E-02
-.136E+02 -.112E+01 0.464E+01 0.129E+02 0.133E+01 -.445E+01 -.234E+01 0.941E+00 0.501E+00 0.197E-03 0.511E-02 -.177E-03
0.694E+01 0.275E+01 -.173E+01 -.665E+01 -.269E+01 0.168E+01 -.278E-01 -.118E-01 -.199E-01 -.495E-03 0.284E-03 0.339E-03
-.255E+02 0.161E+02 -.188E+02 0.278E+02 -.176E+02 0.205E+02 -.311E+01 0.222E+01 -.246E+01 0.151E-03 -.157E-03 -.373E-03
-.129E+02 0.837E+01 -.326E+02 0.143E+02 -.926E+01 0.356E+02 -.189E+01 0.125E+01 -.407E+01 0.194E-03 -.824E-03 0.207E-02
0.137E+02 0.168E+01 0.102E+02 -.149E+02 -.173E+01 -.105E+02 0.304E+01 0.328E+00 0.553E+00 0.977E-03 0.449E-03 -.144E-03
0.973E+00 -.311E+00 0.195E+01 -.960E+00 0.247E+00 -.190E+01 0.870E-02 -.378E-02 0.847E-02 0.837E-03 -.513E-04 -.192E-03
0.135E+01 -.926E-01 0.164E+01 -.136E+01 0.112E+00 -.163E+01 0.479E-02 0.105E-01 0.959E-02 0.647E-03 -.113E-03 -.156E-03
-.208E+00 -.171E+01 -.153E+01 0.174E+00 0.163E+01 0.153E+01 0.131E-01 0.714E-02 -.304E-01 -.555E-03 -.306E-03 -.714E-03
0.350E+01 0.278E+00 -.554E+00 -.339E+01 -.233E+00 0.513E+00 0.378E-01 0.159E-01 -.160E-01 -.579E-03 -.239E-03 0.844E-04
-.239E+01 -.331E+00 0.367E+01 0.246E+01 0.230E+00 -.346E+01 -.677E-03 -.532E-02 0.251E-01 -.703E-03 -.105E-02 -.105E-02
-.835E+00 0.595E-01 0.412E+01 0.860E+00 -.941E-01 -.400E+01 -.134E-01 0.721E-02 0.366E-01 -.779E-03 -.183E-03 0.562E-03
0.187E+01 -.277E+01 -.112E+01 -.187E+01 0.276E+01 0.111E+01 -.145E-02 -.412E-02 -.105E-01 -.698E-03 -.313E-03 0.744E-03
-.204E+01 -.514E+01 0.355E+01 0.195E+01 0.512E+01 -.354E+01 -.228E-01 0.147E-02 -.596E-01 0.160E-03 -.664E-03 0.112E-04
-.242E+01 -.359E+01 -.110E+02 0.289E+01 0.325E+01 0.113E+02 0.409E-01 -.921E-02 -.814E+00 0.109E-02 0.263E-03 -.211E-03
-.161E+02 -.399E+01 0.922E+01 0.172E+02 0.405E+01 -.895E+01 -.304E+01 -.348E+00 0.343E+00 0.115E-02 0.222E-03 -.161E-03
-.215E+02 0.302E+02 -.117E+02 0.247E+02 -.344E+02 0.134E+02 -.308E+01 0.406E+01 -.174E+01 -.619E-03 0.803E-03 0.546E-03
-----------------------------------------------------------------------------------------------
-.581E+01 0.880E+01 -.329E+02 -.213E-13 0.000E+00 0.711E-14 0.581E+01 -.882E+01 0.329E+02 -.316E-02 0.184E-01 -.341E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012645 0.064153 0.091251
20.29903 2.68900 6.34871 0.207416 -0.547932 2.435137
8.40726 2.05975 10.65406 -0.086486 0.481934 -0.046127
21.92522 7.83501 1.23836 -0.106723 0.168092 -0.056938
2.46212 15.58424 7.62124 -0.188832 0.292424 0.035514
3.40970 12.07628 10.68098 0.414301 -0.428493 1.090693
14.99771 11.70930 9.28604 0.856864 -0.628694 0.635876
0.70337 10.04435 5.54979 -0.252750 0.342946 3.172722
11.66540 4.85723 3.09238 0.140788 0.012375 -0.079268
20.34128 2.26377 8.25072 0.119817 0.522483 -2.388310
16.30098 5.23727 12.61532 -0.913673 0.332730 0.838231
14.80441 2.49819 0.39616 -0.007969 0.103849 -0.026053
8.61563 8.22122 12.81820 -0.215675 0.042060 -0.210655
8.00906 10.56088 16.80055 0.057086 0.109733 0.011600
10.69329 4.99248 3.66558 -0.125297 -0.008565 0.045108
9.95337 13.87162 1.05681 -0.075605 -0.130286 0.028674
6.06458 3.79527 2.14932 -0.036462 -0.010261 0.023862
3.26311 3.23528 10.60805 -0.040885 -0.128031 -0.182243
7.65147 4.58530 10.80319 3.059993 -1.721888 -0.693720
14.54439 5.82153 14.32119 0.443994 -0.024395 -1.142169
16.70767 9.50356 14.68629 -0.014176 -0.025629 -0.011734
0.60455 10.19928 6.90252 0.219479 -0.360940 -3.173662
8.51849 4.13210 10.60485 -3.033989 1.163305 0.690317
5.10858 7.63660 13.58698 0.262168 0.044928 -0.063647
15.81897 11.12486 9.93346 -0.835536 0.680745 -0.710897
3.89429 11.75777 11.72184 -0.484483 0.354446 -1.060230
11.82140 7.15488 11.52688 1.809408 0.280626 0.294826
15.08965 15.06462 6.76638 0.022089 -0.068440 0.058175
17.90285 8.92584 6.55165 0.005197 0.030144 0.019394
0.05924 6.16502 9.41792 -0.022146 -0.074636 -0.032563
0.39214 9.61639 11.99616 0.148671 0.061435 -0.056923
6.86536 13.76442 8.67501 0.069005 -0.107789 0.233095
2.29783 2.08593 3.64476 0.009873 -0.027547 0.157097
2.25531 12.66767 0.62022 -0.002578 -0.010713 -0.018333
8.25230 11.13308 10.65632 -0.111194 -0.025944 -0.054336
12.77690 7.19819 12.95483 0.519825 -0.343494 -0.492402
12.71706 7.25140 11.69087 -1.930121 -0.282056 0.608832
0.57411 6.98112 1.60525 0.105961 -0.132673 0.029806
-----------------------------------------------------------------------------------
total drift: -0.001611 -0.001986 -0.000238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.1935888302 eV
energy without entropy= -52.8331360077 energy(sigma->0) = -53.74010456
d Force =-0.1058808E+01[-0.110E+01,-0.101E+01] d Energy =-0.1061974E+01 0.317E-02
d Force = 0.1137250E+02[ 0.105E+02, 0.123E+02] d Ewald = 0.1135082E+02 0.217E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.363E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.7946
eigenvalue spectrum of G is250.3617156.4845 50.5026 27.7622 27.7622 13.8238 13.8238 5.0410 1.6047 1.6047
0.8117 0.8117 0.5801 0.5801 0.3638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4841492E-01 (-0.4053395E+01)
number of electron 88.0000065 magnetization
augmentation part 1.8419945 magnetization
free energy = -0.542419998164E+02 energy without entropy= -0.529007956743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5400755E+01 (-0.1089473E+01)
number of electron 88.0000043 magnetization
augmentation part 1.3753426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0471
0.0471
free energy = -0.596427544220E+02 energy without entropy= -0.588873751500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4469514E+01 (-0.5521036E+00)
number of electron 88.0000062 magnetization
augmentation part 2.5002072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0411
0.0411 0.0411
free energy = -0.551732406520E+02 energy without entropy= -0.544922725064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8591937E+00 (-0.2929548E+00)
number of electron 88.0000004 magnetization
augmentation part 1.3096884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0369
0.0475 0.0475 0.0156
free energy = -0.543140469288E+02 energy without entropy= -0.531766358041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4110042E+00 (-0.1093251E+00)
number of electron 88.0000049 magnetization
augmentation part 2.1831051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0316
0.0438 0.0438 0.0194 0.0194
free energy = -0.539030427625E+02 energy without entropy= -0.529436739784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1004583E+00 (-0.2132375E+00)
number of electron 88.0000057 magnetization
augmentation part 2.0959283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0445
0.0616 0.0616 0.0648 0.0209 0.0135
free energy = -0.540035010628E+02 energy without entropy= -0.529481069699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2603327E+00 (-0.4093087E+00)
number of electron 88.0000070 magnetization
augmentation part 1.8016734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0448
0.0682 0.0682 0.0684 0.0293 0.0212 0.0136
free energy = -0.542638337907E+02 energy without entropy= -0.531370230996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3111634E-01 (-0.1174124E+00)
number of electron 88.0000072 magnetization
augmentation part 1.6932119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0439
0.0705 0.0705 0.0721 0.0322 0.0322 0.0170 0.0127
free energy = -0.542949501301E+02 energy without entropy= -0.530618462634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1111773E-01 (-0.1492488E+00)
number of electron 88.0000060 magnetization
augmentation part 1.7569824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0528
0.1515 0.0617 0.0617 0.0628 0.0370 0.0215 0.0141 0.0122
free energy = -0.542838324002E+02 energy without entropy= -0.529761194132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2053611E-01 (-0.6400504E-01)
number of electron 88.0000066 magnetization
augmentation part 1.9410065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0556
0.1343 0.1053 0.0604 0.0604 0.0614 0.0299 0.0222 0.0143 0.0122
free energy = -0.542632962867E+02 energy without entropy= -0.529106692273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2520185E-01 (-0.4528256E-01)
number of electron 88.0000071 magnetization
augmentation part 1.8657174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0705
0.2021 0.2021 0.0608 0.0608 0.0664 0.0326 0.0326 0.0216 0.0142 0.0122
free energy = -0.542380944337E+02 energy without entropy= -0.530369085833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1494594E-01 (-0.2559156E-01)
number of electron 88.0000065 magnetization
augmentation part 1.9557793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0986
0.3707 0.3707 0.0614 0.0614 0.0634 0.0401 0.0401 0.0287 0.0218 0.0142
0.0122
free energy = -0.542530403787E+02 energy without entropy= -0.530589615632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2636287E-01 (-0.2679601E-01)
number of electron 88.0000070 magnetization
augmentation part 1.8070563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1126
0.4760 0.4760 0.0615 0.0615 0.0634 0.0634 0.0431 0.0297 0.0284 0.0216
0.0142 0.0122
free energy = -0.542794032502E+02 energy without entropy= -0.529806808739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2692660E-01 (-0.3344398E-01)
number of electron 88.0000064 magnetization
augmentation part 1.8547659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1267
0.5748 0.5748 0.0614 0.0614 0.0893 0.0893 0.0521 0.0368 0.0322 0.0272
0.0217 0.0142 0.0122
free energy = -0.542524766473E+02 energy without entropy= -0.530228078935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7037138E-02 (-0.5368293E-01)
number of electron 88.0000068 magnetization
augmentation part 1.9242491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1447
0.6871 0.6871 0.1950 0.0614 0.0614 0.0836 0.0648 0.0426 0.0371 0.0122
0.0142 0.0217 0.0313 0.0270
free energy = -0.542595137855E+02 energy without entropy= -0.530132925031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1451053E-01 (-0.3324188E-01)
number of electron 88.0000067 magnetization
augmentation part 1.9084012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.7156 0.7156 0.3215 0.0942 0.0614 0.0614 0.0732 0.0577 0.0410 0.0122
0.0142 0.0367 0.0217 0.0312 0.0270
free energy = -0.542740243137E+02 energy without entropy= -0.529741026353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2363016E-01 (-0.4447938E-01)
number of electron 88.0000067 magnetization
augmentation part 1.8144091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1495
0.6173 0.6173 0.5156 0.1330 0.0614 0.0614 0.0747 0.0747 0.0534 0.0408
0.0122 0.0142 0.0217 0.0357 0.0314 0.0270
free energy = -0.542976544690E+02 energy without entropy= -0.530095147512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1474925E-02 (-0.2759959E-01)
number of electron 88.0000068 magnetization
augmentation part 1.9162364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1430
0.5705 0.5661 0.5661 0.1568 0.0614 0.0614 0.0814 0.0814 0.0592 0.0122
0.0142 0.0439 0.0398 0.0363 0.0217 0.0312 0.0270
free energy = -0.542991293937E+02 energy without entropy= -0.530083223274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9610748E-02 (-0.1142768E-01)
number of electron 88.0000066 magnetization
augmentation part 1.8499451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
0.6069 0.5216 0.5216 0.1345 0.1345 0.0614 0.0614 0.0877 0.0663 0.0544
0.0122 0.0142 0.0442 0.0411 0.0217 0.0358 0.0313 0.0270
free energy = -0.542895186457E+02 energy without entropy= -0.529711490211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9227605E-02 (-0.8961254E-02)
number of electron 88.0000067 magnetization
augmentation part 1.8745482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.6115 0.5085 0.5085 0.1442 0.1442 0.0614 0.0614 0.0862 0.0658 0.0569
0.0464 0.0122 0.0142 0.0412 0.0217 0.0356 0.0313 0.0270 0.0172
free energy = -0.542987462511E+02 energy without entropy= -0.529777217152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 21) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1698030E-02 (-0.2213449E-02)
number of electron 88.0000067 magnetization
augmentation part 1.8771572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1266
0.6143 0.4964 0.4964 0.1280 0.1280 0.0614 0.0614 0.0908 0.0591 0.0591
0.0595 0.0122 0.0142 0.0465 0.0465 0.0217 0.0417 0.0359 0.0313 0.0270
free energy = -0.542970482214E+02 energy without entropy= -0.529795311540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5454640E-03 (-0.9275820E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8786918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1239
0.6147 0.4913 0.4913 0.1092 0.1092 0.1003 0.1003 0.0897 0.0614 0.0614
0.0613 0.0553 0.0122 0.0142 0.0457 0.0413 0.0217 0.0356 0.0314 0.0270
0.0274
free energy = -0.542975936854E+02 energy without entropy= -0.529775217829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 23) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2510765E-03 (-0.3733826E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8785782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1239
0.6162 0.4908 0.4908 0.1243 0.1243 0.1183 0.1183 0.0614 0.0614 0.0882
0.0122 0.0142 0.0574 0.0574 0.0560 0.0217 0.0270 0.0312 0.0431 0.0366
0.0379 0.0379
free energy = -0.542978447619E+02 energy without entropy= -0.529769274370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1713410E-03 (-0.2822131E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8783424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1332
0.6225 0.4985 0.4985 0.1922 0.1922 0.1529 0.1529 0.0614 0.0614 0.0946
0.0797 0.0797 0.0619 0.0559 0.0122 0.0142 0.0217 0.0445 0.0408 0.0270
0.0352 0.0311 0.0334
free energy = -0.542980161028E+02 energy without entropy= -0.529763969160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6615637E-03 (-0.3029302E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8797961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1316
0.6237 0.5003 0.5003 0.2113 0.2113 0.1593 0.1593 0.0614 0.0614 0.0961
0.0825 0.0825 0.0628 0.0560 0.0122 0.0142 0.0217 0.0447 0.0409 0.0270
0.0354 0.0318 0.0313 0.0313
free energy = -0.542986776665E+02 energy without entropy= -0.529770180132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 26) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1307857E-03 (-0.9863028E-04)
number of electron 88.0000067 magnetization
augmentation part 1.8810195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1374
0.6242 0.5007 0.5007 0.2354 0.2354 0.1900 0.1666 0.1666 0.0614 0.0614
0.0982 0.0823 0.0823 0.0655 0.0122 0.0142 0.0559 0.0217 0.0490 0.0440
0.0406 0.0270 0.0312 0.0351 0.0338
free energy = -0.542988084522E+02 energy without entropy= -0.529771045300E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 27) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7682464E-05 (-0.4808583E-04)
number of electron 88.0000067 magnetization
augmentation part 1.8811651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1397
0.6244 0.4966 0.4966 0.2663 0.2663 0.1883 0.1883 0.1509 0.1509 0.0614
0.0614 0.0927 0.0793 0.0793 0.0650 0.0122 0.0142 0.0556 0.0217 0.0501
0.0442 0.0406 0.0270 0.0312 0.0351 0.0337
free energy = -0.542988007697E+02 energy without entropy= -0.529764802231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2082921E-03 (-0.8290055E-04)
number of electron 88.0000067 magnetization
augmentation part 1.8806853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1600
0.6252 0.4623 0.4623 0.4362 0.4362 0.3504 0.3504 0.1647 0.1647 0.0614
0.0614 0.0975 0.0800 0.0800 0.0672 0.0122 0.0142 0.0217 0.0558 0.0546
0.0270 0.0495 0.0443 0.0406 0.0312 0.0351 0.0337
free energy = -0.542990090618E+02 energy without entropy= -0.529768321602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1715376E-03 (-0.1324521E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8792921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1708
0.6252 0.5431 0.5431 0.4655 0.4655 0.4273 0.4273 0.1759 0.1759 0.0614
0.0614 0.1004 0.0814 0.0814 0.0122 0.0142 0.0669 0.0217 0.0592 0.0592
0.0543 0.0270 0.0482 0.0442 0.0406 0.0312 0.0351 0.0337
free energy = -0.542991805994E+02 energy without entropy= -0.529768934958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1179642E-03 (-0.9612419E-04)
number of electron 88.0000067 magnetization
augmentation part 1.8804449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1797
0.6378 0.6378 0.6200 0.5123 0.5123 0.4412 0.4412 0.1858 0.1858 0.0614
0.0614 0.0951 0.0951 0.0942 0.0733 0.0733 0.0658 0.0122 0.0142 0.0217
0.0550 0.0528 0.0270 0.0496 0.0443 0.0406 0.0312 0.0351 0.0337
free energy = -0.542990626353E+02 energy without entropy= -0.529787119506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3264263E-03 (-0.1976000E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8818497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1801
0.6709 0.6709 0.6207 0.5213 0.5213 0.4457 0.4457 0.1868 0.1868 0.1137
0.1137 0.0614 0.0614 0.0912 0.0779 0.0779 0.0122 0.0142 0.0677 0.0217
0.0270 0.0312 0.0337 0.0351 0.0552 0.0530 0.0530 0.0406 0.0442 0.0476
free energy = -0.542993890616E+02 energy without entropy= -0.529820518116E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5782581E-04 (-0.1051629E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8855090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1961
0.7740 0.7740 0.6198 0.5810 0.5810 0.4694 0.4694 0.2574 0.2574 0.1464
0.1464 0.0614 0.0614 0.0984 0.0820 0.0820 0.0122 0.0142 0.0683 0.0683
0.0635 0.0217 0.0270 0.0549 0.0528 0.0492 0.0443 0.0406 0.0312 0.0351
0.0337
free energy = -0.542993312358E+02 energy without entropy= -0.529849453083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2623750E-03 (-0.3838675E-03)
number of electron 88.0000067 magnetization
augmentation part 1.8960723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
0.8642 0.8642 0.7088 0.7088 0.6042 0.5052 0.5052 0.3243 0.3243 0.1788
0.1538 0.0614 0.0614 0.1026 0.0862 0.0862 0.0751 0.0751 0.0122 0.0142
0.0217 0.0639 0.0270 0.0312 0.0337 0.0351 0.0406 0.0443 0.0552 0.0552
0.0490 0.0507
free energy = -0.542995936107E+02 energy without entropy= -0.529878522338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4690996E-02 (-0.1351755E-02)
number of electron 88.0000068 magnetization
augmentation part 1.9147597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2387
0.9392 0.9392 0.7947 0.7947 0.6483 0.6483 0.5634 0.5634 0.3642 0.2868
0.1518 0.1230 0.0614 0.0614 0.1033 0.0804 0.0804 0.0122 0.0142 0.0726
0.0726 0.0217 0.0270 0.0312 0.0337 0.0351 0.0606 0.0406 0.0443 0.0547
0.0547 0.0491 0.0497
free energy = -0.543042846068E+02 energy without entropy= -0.530124778824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7485168E-02 (-0.1653260E-02)
number of electron 88.0000067 magnetization
augmentation part 1.9231054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
0.8860 0.8860 0.7823 0.7823 0.8302 0.8302 0.5767 0.5767 0.3190 0.3190
0.1513 0.1272 0.0614 0.0614 0.1038 0.0122 0.0142 0.0802 0.0802 0.0217
0.0727 0.0727 0.0270 0.0312 0.0337 0.0351 0.0406 0.0597 0.0597 0.0443
0.0546 0.0546 0.0491 0.0491
free energy = -0.543117697746E+02 energy without entropy= -0.530268647660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2356822E-02 (-0.1541481E-02)
number of electron 88.0000067 magnetization
augmentation part 1.9218120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2506
1.0780 1.0780 0.7861 0.7861 0.8030 0.8030 0.5187 0.5187 0.3658 0.3658
0.2698 0.1541 0.1226 0.0614 0.0614 0.1029 0.0815 0.0815 0.0122 0.0142
0.0217 0.0738 0.0728 0.0270 0.0312 0.0337 0.0351 0.0622 0.0406 0.0443
0.0555 0.0555 0.0539 0.0491 0.0491
free energy = -0.543094129530E+02 energy without entropy= -0.530200232798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5356943E-02 (-0.1349655E-02)
number of electron 88.0000067 magnetization
augmentation part 1.9069641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2506
1.1459 1.1459 0.7892 0.7892 0.7896 0.7896 0.5148 0.5148 0.3784 0.3784
0.2697 0.1567 0.0614 0.0614 0.1211 0.1211 0.1033 0.0122 0.0142 0.0809
0.0809 0.0217 0.0731 0.0731 0.0270 0.0312 0.0337 0.0351 0.0406 0.0614
0.0443 0.0555 0.0555 0.0540 0.0491 0.0491
free energy = -0.543040560101E+02 energy without entropy= -0.529930565009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 38) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2568679E-02 (-0.8013269E-03)
number of electron 88.0000066 magnetization
augmentation part 1.8982971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2528
1.1773 1.1773 0.7942 0.7942 0.7818 0.7818 0.5240 0.5240 0.3984 0.3984
0.2665 0.2665 0.1519 0.1242 0.0614 0.0614 0.1031 0.0122 0.0142 0.0811
0.0811 0.0217 0.0739 0.0739 0.0715 0.0270 0.0312 0.0337 0.0351 0.0406
0.0620 0.0443 0.0555 0.0555 0.0538 0.0491 0.0491
free energy = -0.543066246890E+02 energy without entropy= -0.529862262045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7159219E-03 (-0.4755953E-03)
number of electron 88.0000066 magnetization
augmentation part 1.8914891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.2116 1.2116 0.8051 0.8051 0.7964 0.7964 0.5574 0.5574 0.4352 0.4352
0.2978 0.2978 0.1524 0.1247 0.0614 0.0614 0.1029 0.0935 0.0122 0.0142
0.0817 0.0817 0.0217 0.0734 0.0734 0.0270 0.0312 0.0337 0.0351 0.0668
0.0406 0.0612 0.0443 0.0555 0.0555 0.0539 0.0491 0.0491
free energy = -0.543073406109E+02 energy without entropy= -0.529867668719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5823687E-03 (-0.4188852E-03)
number of electron 88.0000066 magnetization
augmentation part 1.8814562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
1.6175 1.0547 0.8235 0.8235 0.8331 0.8331 0.6026 0.6026 0.4868 0.4868
0.3307 0.3020 0.1754 0.1543 0.0614 0.0614 0.1229 0.1032 0.0122 0.0142
0.0813 0.0813 0.0841 0.0217 0.0736 0.0729 0.0270 0.0312 0.0337 0.0351
0.0406 0.0616 0.0443 0.0580 0.0554 0.0554 0.0538 0.0491 0.0491
free energy = -0.543067582422E+02 energy without entropy= -0.529776858957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3055013E-04 (-0.3197627E-03)
number of electron 88.0000066 magnetization
augmentation part 1.8687939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2842
1.8581 0.8323 0.8323 0.8456 0.8456 0.8954 0.6600 0.6600 0.5929 0.5929
0.3873 0.3873 0.2773 0.1678 0.1519 0.0614 0.0614 0.1235 0.1031 0.0122
0.0142 0.0814 0.0814 0.0217 0.0807 0.0736 0.0729 0.0270 0.0312 0.0337
0.0351 0.0406 0.0618 0.0443 0.0577 0.0554 0.0554 0.0538 0.0491 0.0491
free energy = -0.543067276921E+02 energy without entropy= -0.529699362893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1031199E-02 (-0.2946570E-03)
number of electron 88.0000065 magnetization
augmentation part 1.8642719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2969
1.9003 0.8344 0.8344 0.8450 0.8450 0.8734 0.8752 0.8752 0.5700 0.5700
0.4229 0.4229 0.3142 0.2901 0.1670 0.1525 0.0614 0.0614 0.1234 0.1031
0.0122 0.0142 0.0814 0.0814 0.0217 0.0809 0.0737 0.0729 0.0270 0.0312
0.0337 0.0351 0.0406 0.0618 0.0443 0.0576 0.0554 0.0554 0.0538 0.0491
0.0491
free energy = -0.543077588908E+02 energy without entropy= -0.529620648082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1571127E-02 (-0.3929891E-03)
number of electron 88.0000065 magnetization
augmentation part 1.8557937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
1.8920 0.8344 0.8344 0.8450 0.8450 0.8815 0.8815 0.8756 0.5699 0.5699
0.4221 0.4221 0.3103 0.2923 0.1672 0.1526 0.0614 0.0614 0.1234 0.1031
0.0122 0.0142 0.0814 0.0814 0.0217 0.0809 0.0737 0.0729 0.0270 0.0312
0.0351 0.0337 0.0406 0.0443 0.0618 0.0491 0.0491 0.0576 0.0554 0.0554
0.0538 0.0342
free energy = -0.543093300177E+02 energy without entropy= -0.529528781649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 44) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1377115E-03 (-0.1616325E-03)
number of electron 88.0000065 magnetization
augmentation part 1.8553433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2947
1.8900 0.8345 0.8345 0.8450 0.8450 0.8763 0.8763 0.8650 0.5677 0.5677
0.4191 0.4191 0.3160 0.2875 0.2631 0.2631 0.1664 0.1524 0.0614 0.0614
0.1234 0.1031 0.0122 0.0142 0.0814 0.0814 0.0217 0.0809 0.0737 0.0729
0.0270 0.0312 0.0337 0.0351 0.0406 0.0618 0.0443 0.0577 0.0554 0.0554
0.0538 0.0491 0.0491
free energy = -0.543091923062E+02 energy without entropy= -0.529516955001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2286616E-04 (-0.1433610E-03)
number of electron 88.0000065 magnetization
augmentation part 1.8560808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2938
1.9284 0.8347 0.8347 0.8458 0.8458 0.8713 0.8713 0.8453 0.5689 0.5689
0.4191 0.4191 0.3502 0.3160 0.2874 0.2100 0.2100 0.1663 0.1524 0.0614
0.0614 0.1234 0.1031 0.0122 0.0142 0.0814 0.0814 0.0217 0.0809 0.0737
0.0729 0.0270 0.0312 0.0337 0.0351 0.0406 0.0618 0.0443 0.0577 0.0554
0.0554 0.0538 0.0491 0.0491
free energy = -0.543092151724E+02 energy without entropy= -0.529509759330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 46) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7751901E-04 (-0.8455911E-04)
number of electron 88.0000065 magnetization
augmentation part 1.8561532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
1.7370 1.1850 1.1850 1.2236 0.7941 0.7941 0.5643 0.4627 0.4627 0.4068
0.4068 0.2959 0.2959 0.2345 0.2345 0.1653 0.1287 0.1015 0.0261 0.0261
0.0118 0.0169 0.0390 0.0390 0.0791 0.0791 0.0259 0.0710 0.0330 0.0341
0.0436 0.0436 0.0383 0.0665 0.0488 0.0488 0.0584 0.0526 0.0550 0.0550
free energy = -0.543091376534E+02 energy without entropy= -0.529507790831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 47) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7816588E-04 (-0.2602754E-03)
number of electron 88.0000065 magnetization
augmentation part 1.8434972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3289
2.2134 1.4640 1.4640 1.3501 0.7269 0.7269 0.6074 0.6074 0.4856 0.4856
0.4525 0.4525 0.3402 0.2751 0.2569 0.1959 0.1673 0.1286 0.1015 0.0371
0.0371 0.0100 0.0121 0.0181 0.0181 0.0790 0.0790 0.0274 0.0709 0.0654
0.0341 0.0384 0.0361 0.0516 0.0516 0.0583 0.0473 0.0488 0.0519 0.0551
0.0549
free energy = -0.543090594875E+02 energy without entropy= -0.529453440293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2584691E-03 (-0.4010689E-03)
number of electron 88.0000066 magnetization
augmentation part 1.8543984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
2.5150 1.4406 1.4406 0.8334 0.8334 0.7358 0.7358 0.5979 0.5979 0.4616
0.4616 0.4359 0.3994 0.3364 0.2568 0.2568 0.1936 0.1699 0.1293 0.1015
0.0374 0.0374 0.0137 0.0137 0.0119 0.0164 0.0793 0.0793 0.0276 0.0708
0.0670 0.0341 0.0385 0.0362 0.0468 0.0468 0.0484 0.0484 0.0586 0.0529
0.0552 0.0552
free energy = -0.543088010184E+02 energy without entropy= -0.529573587637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 49) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1027199E-02 (-0.7003241E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8531325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3280
1.8773 1.7566 1.2449 0.8148 0.8148 0.8269 0.8269 0.5980 0.5980 0.5363
0.5363 0.4816 0.4816 0.3050 0.3050 0.3061 0.2291 0.1977 0.1640 0.1305
0.1015 0.0364 0.0364 0.0113 0.0151 0.0151 0.0164 0.0789 0.0789 0.0262
0.0708 0.0660 0.0457 0.0457 0.0341 0.0365 0.0391 0.0485 0.0485 0.0586
0.0527 0.0550 0.0550
free energy = -0.543098282173E+02 energy without entropy= -0.529592634780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 50) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1776120E-04 (-0.4745684E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8531275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
1.8213 1.8213 0.8903 0.8903 0.7728 0.7728 0.6695 0.6695 0.5738 0.5738
0.4817 0.4817 0.5186 0.3755 0.3755 0.3137 0.2453 0.2453 0.1789 0.1789
0.1290 0.1012 0.0319 0.0319 0.0126 0.0126 0.0129 0.0153 0.0793 0.0793
0.0709 0.0709 0.0298 0.0350 0.0350 0.0363 0.0408 0.0447 0.0585 0.0498
0.0505 0.0559 0.0534 0.0547
free energy = -0.543098104561E+02 energy without entropy= -0.529598222374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 51) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1552503E-04 (-0.3570960E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8533761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2613
1.5470 0.9057 0.9057 0.7068 0.7068 0.4959 0.4959 0.5281 0.5281 0.5128
0.5128 0.3558 0.3179 0.2276 0.1739 0.1739 0.1246 0.0890 0.0890 0.1010
0.0229 0.0229 0.0124 0.0211 0.0881 0.0274 0.0785 0.0785 0.0698 0.0358
0.0375 0.0418 0.0471 0.0471 0.0501 0.0501 0.0590 0.0556 0.0556 0.0536
free energy = -0.543098259812E+02 energy without entropy= -0.529600966343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 52) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.1582865E-04 (-0.2887870E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8558303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.5130 0.8176 0.8176 0.8420 0.8420 0.6403 0.6403 0.4789 0.4789 0.5199
0.5199 0.3325 0.3325 0.2960 0.2442 0.1746 0.1746 0.1282 0.0815 0.0815
0.0995 0.0309 0.0309 0.0125 0.0167 0.0834 0.0792 0.0264 0.0292 0.0699
0.0683 0.0360 0.0373 0.0423 0.0423 0.0499 0.0514 0.0514 0.0577 0.0560
0.0542
free energy = -0.543098101525E+02 energy without entropy= -0.529607675668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 53) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.5173261E-04 (-0.2589399E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8536657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2913
1.7391 0.9943 0.9943 0.9542 0.9542 0.7019 0.7019 0.4810 0.4810 0.5007
0.5007 0.4843 0.3319 0.3013 0.3013 0.2306 0.1753 0.1753 0.1292 0.0341
0.0341 0.0994 0.0127 0.0166 0.0166 0.0802 0.0802 0.0260 0.0292 0.0695
0.0690 0.0376 0.0359 0.0422 0.0422 0.0596 0.0491 0.0528 0.0528 0.0553
0.0553 0.0531
free energy = -0.543098618851E+02 energy without entropy= -0.529601545838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 54) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4969102E-04 (-0.2241277E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8534794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
1.2827 1.2827 1.2832 1.0075 1.0075 0.8216 0.8216 0.5647 0.5647 0.4371
0.4371 0.4894 0.4894 0.3665 0.2825 0.2567 0.2567 0.1737 0.1737 0.1290
0.0427 0.0427 0.1008 0.0124 0.0124 0.0172 0.0782 0.0760 0.0760 0.0704
0.0263 0.0301 0.0342 0.0371 0.0405 0.0405 0.0424 0.0582 0.0548 0.0548
0.0528 0.0498 0.0498
free energy = -0.543099115761E+02 energy without entropy= -0.529602376767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 55) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.6833365E-04 (-0.2148420E-04)
number of electron 88.0000065 magnetization
augmentation part 1.8539306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3337
1.7368 1.7368 1.0718 1.0718 0.8309 0.8309 0.8440 0.8440 0.4535 0.4535
0.5226 0.5226 0.4949 0.4949 0.3719 0.2925 0.2925 0.2468 0.1777 0.1777
0.1286 0.1006 0.0321 0.0321 0.0118 0.0118 0.0174 0.0809 0.0768 0.0768
0.0705 0.0266 0.0330 0.0330 0.0388 0.0388 0.0397 0.0442 0.0585 0.0554
0.0544 0.0530 0.0497 0.0497
free energy = -0.543098432425E+02 energy without entropy= -0.529591955139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 56) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4507641E-04 (-0.2033815E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8543049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2817
1.4772 1.0419 0.8631 0.8631 0.6921 0.6921 0.6056 0.6056 0.4811 0.4811
0.4408 0.4408 0.3331 0.2856 0.2856 0.1914 0.1402 0.1402 0.1480 0.1341
0.0260 0.0260 0.0863 0.0863 0.0095 0.0123 0.0162 0.0207 0.0779 0.0725
0.0388 0.0388 0.0403 0.0586 0.0569 0.0561 0.0518 0.0486 0.0490 0.0538
free energy = -0.543098883189E+02 energy without entropy= -0.529589336289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 57) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.6239262E-04 (-0.1811059E-04)
number of electron 88.0000065 magnetization
augmentation part 1.8550093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
1.4961 1.1189 1.0272 1.0272 0.6090 0.6090 0.5926 0.5926 0.4971 0.4971
0.4537 0.4537 0.3596 0.3130 0.2438 0.1915 0.1666 0.1666 0.1491 0.1338
0.0257 0.0257 0.0865 0.0865 0.0095 0.0123 0.0165 0.0189 0.0781 0.0727
0.0359 0.0359 0.0428 0.0428 0.0585 0.0568 0.0560 0.0517 0.0483 0.0486
0.0539
free energy = -0.543099507115E+02 energy without entropy= -0.529581940344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2287535E-04 (-0.1619158E-04)
number of electron 88.0000065 magnetization
augmentation part 1.8541178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2910
1.6060 1.0398 1.0398 0.9882 0.7270 0.7270 0.6520 0.6520 0.5727 0.5727
0.4174 0.4174 0.3679 0.2848 0.2848 0.2315 0.1998 0.1386 0.1386 0.1388
0.0268 0.0268 0.0962 0.0962 0.0100 0.0116 0.0186 0.0186 0.0793 0.0729
0.0310 0.0368 0.0368 0.0443 0.0443 0.0586 0.0561 0.0566 0.0538 0.0516
0.0485 0.0485
free energy = -0.543099278362E+02 energy without entropy= -0.529591984062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 59) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1964802E-04 (-0.1112371E-04)
number of electron 88.0000066 magnetization
augmentation part 1.8542810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
1.6338 1.0954 1.0954 0.9490 0.9490 0.6993 0.8826 0.5745 0.5745 0.4586
0.4586 0.4405 0.4059 0.4059 0.3637 0.3291 0.2611 0.2007 0.1493 0.1493
0.1137 0.0112 0.0685 0.0685 0.0114 0.0119 0.0189 0.0189 0.0804 0.0770
0.0281 0.0281 0.0333 0.0357 0.0640 0.0449 0.0449 0.0488 0.0576 0.0561
0.0521 0.0521 0.0539
free energy = -0.543099474842E+02 energy without entropy= -0.529588526626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3903726E-05 (-0.9963485E-05)
number of electron 88.0000066 magnetization
augmentation part 1.8542810 magnetization
free energy = -0.543099513879E+02 energy without entropy= -0.529586224526E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0866 2 -94.9769 3 -62.8702 4 -62.0694 5 -62.9339
6 -62.1123 7 -62.1492 8 -62.3060 9 -62.0517 10 -60.6196
11 -80.1248 12 -80.0147 13 -79.9639 14 -79.9823 15 -43.4434
16 -41.8648 17 -41.4660 18 -41.4661 19 -42.2504 20 -42.2253
21 -41.6698 22 -42.0447 23 -42.1518 24 -41.7881 25 -42.8552
26 -42.9215 27 -43.2231 28 -41.5870 29 -41.4283 30 -41.5700
31 -41.4966 32 -41.4706 33 -41.4463 34 -41.5628 35 -41.7489
36 -43.1959 37 -43.2464 38 -43.3458
E-fermi : -5.7720 XC(G=0): -2.0945 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7309 2.00000
2 -20.6518 2.00000
3 -20.6460 2.00000
4 -20.6433 2.00000
5 -16.3917 2.00000
6 -16.3311 2.00000
7 -16.0371 2.00000
8 -15.9942 2.00000
9 -15.2978 2.00000
10 -14.9448 2.00000
11 -14.4607 2.00000
12 -14.2408 2.00000
13 -12.7144 2.00000
14 -12.3982 2.00000
15 -10.3997 2.00000
16 -9.8833 2.00000
17 -8.0504 2.00000
18 -8.0446 2.00000
19 -8.0436 2.00000
20 -8.0397 2.00000
21 -8.0019 2.00000
22 -6.6984 2.00000
23 -6.0534 2.06301
24 -5.9814 2.05872
25 -5.9420 2.00356
26 -5.9232 1.95575
27 -5.8967 1.86040
28 -5.8891 1.82666
29 -5.8873 1.81854
30 -5.8648 1.69923
31 -5.8622 1.68389
32 -5.8461 1.58190
33 -5.8375 1.52257
34 -5.8330 1.49072
35 -5.8323 1.48533
36 -5.8255 1.43553
37 -5.8236 1.42084
38 -5.8204 1.39662
39 -5.8134 1.34189
40 -5.8109 1.32227
41 -5.7996 1.23106
42 -5.7971 1.21055
43 -5.7780 1.05113
44 -5.7694 0.97794
45 -5.7650 0.94048
46 -5.7540 0.84813
47 -5.7514 0.82654
48 -5.7366 0.70530
49 -5.7244 0.60984
50 -5.7212 0.58488
51 -5.7160 0.54583
52 -5.7153 0.54066
53 -5.7085 0.49162
54 -5.7019 0.44506
55 -5.6964 0.40784
56 -5.6954 0.40170
57 -5.6919 0.37859
58 -5.6915 0.37620
59 -5.6855 0.33858
60 -5.6795 0.30251
61 -5.6734 0.26733
62 -5.6626 0.21053
63 -5.6543 0.17050
64 -5.6412 0.11434
65 -5.6215 0.04638
66 -5.6076 0.00907
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.892 0.000 0.000 0.000 0.001 0.000 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.398 0.000 0.000 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.000 0.001 15.326 0.001 0.001
0.000 0.001 0.000 8.209 0.000 0.001 15.329 0.001
0.000 0.000 0.001 0.000 8.206 0.001 0.001 15.324
total augmentation occupancy for first ion, spin component: 1
1.500 0.195 -0.021 -0.007 0.005 0.004 0.003 -0.001
0.195 0.026 0.006 -0.005 -0.003 0.001 0.000 -0.000
-0.021 0.006 0.480 -0.014 -0.029 0.030 -0.001 -0.001
-0.007 -0.005 -0.014 0.418 -0.009 -0.001 0.028 -0.001
0.005 -0.003 -0.029 -0.009 0.513 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -216.46781 -261.28854 -124.86154 -119.48854 -84.41597 -4.41798
Hartree 749.35715 735.50972 775.32709 -76.21792 -47.81301 -19.37988
E(xc) -294.22079 -294.77823 -293.68329 -0.52890 -0.32443 0.27615
Local -1402.95961 -1339.76300 -1538.82713 197.85715 139.00591 17.63590
n-local -16.40685 -9.82920 -16.85070 3.63142 2.69997 -3.20661
augment 11.42815 11.67100 11.20316 0.07717 0.03118 0.49146
Kinetic 1145.58847 1138.73734 1158.94006 -2.68751 -7.79817 8.90676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7750010 -13.8346098 -22.8460425 2.6428718 1.3854747 0.3057942
in kB -5.7532735 -4.4778784 -7.3946286 0.8554241 0.4484396 0.0989771
external PRESSURE = -5.8752602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.174E+01 -.506E+00 0.102E+02 -.174E+01 0.336E+00 -.104E+02 0.363E-01 0.224E+00 0.256E+00 -.163E-01 0.114E-01 0.128E-01
0.959E+01 -.123E+02 0.631E+02 -.974E+01 0.120E+02 -.613E+02 0.357E+00 -.154E+00 0.545E+00 0.185E-01 -.131E-01 0.375E-02
-.406E+01 0.224E+02 0.198E+01 0.429E+01 -.239E+02 -.180E+01 -.302E+00 0.198E+01 -.242E+00 -.141E-01 -.140E-01 0.686E-02
0.185E+02 -.175E+02 0.111E+02 -.286E+02 0.307E+02 -.167E+02 0.101E+02 -.132E+02 0.557E+01 0.120E-01 0.338E-02 0.202E-02
-.670E+01 -.305E+00 0.594E+01 0.705E+01 -.247E+00 -.603E+01 -.563E+00 0.898E+00 0.929E-01 0.160E-01 -.473E-01 0.354E-01
0.153E+02 -.747E+01 0.158E+02 -.218E+02 0.115E+02 -.300E+02 0.678E+01 -.442E+01 0.150E+02 0.232E-01 0.156E-01 0.131E-01
0.135E+02 -.155E+02 0.167E+02 -.248E+02 0.231E+02 -.252E+02 0.122E+02 -.816E+01 0.918E+01 -.372E-02 0.303E-02 0.372E-03
0.335E+01 -.181E+00 0.182E+02 -.236E+01 -.151E+01 -.311E+02 -.124E+01 0.206E+01 0.160E+02 0.232E-01 0.157E-01 0.173E-01
-.200E+02 0.442E+01 -.979E+00 0.354E+02 -.643E+01 -.803E+01 -.152E+02 0.201E+01 0.890E+01 -.906E-02 0.254E-03 0.292E-02
0.772E+01 0.113E+02 -.484E+02 -.784E+01 -.129E+02 0.557E+02 0.208E+00 0.220E+01 -.969E+01 0.271E-01 -.202E-01 0.986E-02
-.280E+02 -.337E+01 0.200E+02 0.300E+02 0.231E+01 -.215E+02 -.295E+01 0.142E+01 0.236E+01 0.515E-02 -.898E-03 -.633E-02
-.736E+01 0.341E+02 -.163E+02 0.760E+01 -.342E+02 0.162E+02 -.238E+00 0.236E+00 0.121E+00 -.371E-02 -.919E-02 0.125E-02
0.172E+01 -.132E+01 0.175E+01 -.148E+01 0.162E+01 -.744E+00 -.444E+00 -.263E+00 -.119E+01 -.306E-01 0.188E-01 -.227E-01
0.751E+00 -.155E+02 -.211E+02 -.815E+00 0.153E+02 0.207E+02 0.150E+00 0.291E+00 0.434E+00 -.245E-01 0.106E-01 -.965E-02
0.326E+02 -.340E+01 -.215E+02 -.373E+02 0.403E+01 0.242E+02 0.456E+01 -.637E+00 -.268E+01 -.611E-02 0.212E-03 0.309E-02
-.225E+01 -.341E+01 -.102E+01 0.217E+01 0.325E+01 0.105E+01 0.331E-02 0.241E-01 0.482E-03 -.372E-02 0.572E-03 -.208E-02
0.160E+01 0.207E+01 -.525E+00 -.164E+01 -.209E+01 0.527E+00 0.668E-02 0.976E-02 0.227E-01 -.919E-03 -.140E-02 -.624E-03
0.100E+01 -.139E+01 -.328E+01 -.106E+01 0.127E+01 0.312E+01 0.197E-01 -.113E-01 -.337E-01 0.140E-02 -.934E-02 -.250E-02
0.164E+02 -.870E+01 -.247E+01 -.157E+02 0.828E+01 0.237E+01 0.235E+01 -.127E+01 -.590E+00 -.156E-02 -.455E-02 -.881E-03
0.510E+01 -.643E+01 -.995E+01 -.459E+01 0.631E+01 0.891E+01 -.202E-01 0.780E-01 -.160E+00 -.447E-02 0.280E-02 0.253E-02
-.157E+01 -.461E+01 -.261E+01 0.156E+01 0.457E+01 0.260E+01 -.101E-01 0.136E-01 -.511E-02 0.636E-03 0.196E-02 0.599E-03
0.377E+01 -.367E+01 -.293E+02 -.380E+01 0.365E+01 0.292E+02 0.215E+00 -.393E+00 -.301E+01 0.867E-02 0.804E-02 0.161E-01
-.138E+02 -.692E+00 0.462E+01 0.131E+02 0.908E+00 -.445E+01 -.239E+01 0.985E+00 0.511E+00 -.533E-02 -.604E-02 0.588E-04
0.710E+01 0.278E+01 -.179E+01 -.679E+01 -.272E+01 0.174E+01 -.272E-01 -.116E-01 -.198E-01 -.237E-02 0.664E-02 -.491E-02
-.254E+02 0.161E+02 -.188E+02 0.277E+02 -.176E+02 0.206E+02 -.310E+01 0.222E+01 -.246E+01 0.157E-02 0.262E-03 0.106E-02
-.131E+02 0.795E+01 -.329E+02 0.147E+02 -.895E+01 0.364E+02 -.196E+01 0.123E+01 -.420E+01 -.446E-01 0.341E-01 -.105E+00
0.136E+02 0.175E+01 0.102E+02 -.146E+02 -.178E+01 -.104E+02 0.294E+01 0.345E+00 0.551E+00 -.349E-02 0.711E-03 -.101E-02
0.971E+00 -.266E+00 0.189E+01 -.958E+00 0.205E+00 -.185E+01 0.862E-02 -.328E-02 0.828E-02 -.443E-03 -.564E-03 0.666E-03
0.137E+01 -.106E+00 0.164E+01 -.137E+01 0.124E+00 -.163E+01 0.501E-02 0.107E-01 0.955E-02 0.121E-02 0.131E-02 -.367E-04
-.198E+00 -.171E+01 -.157E+01 0.155E+00 0.163E+01 0.156E+01 0.128E-01 0.727E-02 -.306E-01 0.470E-02 0.121E-03 -.817E-03
0.349E+01 0.264E+00 -.566E+00 -.340E+01 -.231E+00 0.530E+00 0.379E-01 0.159E-01 -.158E-01 0.168E-01 0.136E-01 -.609E-02
-.234E+01 -.258E+00 0.367E+01 0.242E+01 0.181E+00 -.347E+01 -.752E-03 -.320E-02 0.249E-01 -.153E-01 -.562E-02 0.888E-02
-.839E+00 0.104E+00 0.415E+01 0.860E+00 -.134E+00 -.403E+01 -.134E-01 0.748E-02 0.367E-01 0.214E-02 -.378E-02 0.367E-02
0.185E+01 -.276E+01 -.110E+01 -.185E+01 0.276E+01 0.111E+01 -.148E-02 -.420E-02 -.103E-01 0.473E-02 0.653E-03 -.963E-02
-.205E+01 -.529E+01 0.365E+01 0.198E+01 0.523E+01 -.362E+01 -.219E-01 -.452E-03 -.584E-01 -.136E-01 0.405E-02 -.404E-03
-.199E+01 -.363E+01 -.108E+02 0.247E+01 0.329E+01 0.110E+02 0.489E-01 -.510E-02 -.782E+00 -.372E-02 0.146E-02 -.663E-03
-.157E+02 -.421E+01 0.899E+01 0.165E+02 0.425E+01 -.871E+01 -.295E+01 -.368E+00 0.305E+00 -.360E-02 0.122E-02 -.837E-03
-.213E+02 0.300E+02 -.116E+02 0.243E+02 -.340E+02 0.132E+02 -.302E+01 0.398E+01 -.171E+01 0.244E-02 0.912E-03 -.375E-03
-----------------------------------------------------------------------------------------------
-.555E+01 0.867E+01 -.330E+02 0.533E-13 -.142E-13 0.302E-13 0.560E+01 -.868E+01 0.330E+02 -.418E-01 0.215E-01 -.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012461 0.064685 0.091508
20.29656 2.67977 6.34739 0.221685 -0.531437 2.431094
8.40711 2.04179 10.65221 -0.086727 0.413940 -0.051354
21.92307 7.83782 1.23716 0.006567 0.017900 0.006865
2.46284 15.64095 7.63243 -0.200419 0.298853 0.040656
3.40076 12.07066 10.66915 0.297488 -0.341637 0.841175
14.99959 11.70385 9.28832 0.862621 -0.635684 0.646012
0.69509 10.00948 5.55006 -0.232178 0.384151 3.102467
11.66449 4.85703 3.09249 0.175098 0.007397 -0.099866
20.34443 2.26550 8.24908 0.118100 0.507161 -2.382644
16.28155 5.25687 12.61153 -0.959430 0.352392 0.901096
14.80054 2.47874 0.41170 -0.007772 0.096837 -0.022733
8.56778 8.24191 12.82211 -0.239263 0.055028 -0.212227
8.03372 10.55455 16.82845 0.060940 0.110095 0.009084
10.69416 4.99259 3.66535 -0.160570 -0.004256 0.066613
9.95199 13.86983 1.05692 -0.075636 -0.132110 0.030429
6.06466 3.79522 2.14928 -0.036258 -0.010534 0.024264
3.29548 3.22399 10.62791 -0.042057 -0.137582 -0.193310
7.65386 4.58992 10.80252 3.056017 -1.694507 -0.692315
14.56229 5.82525 14.30943 0.489239 -0.033725 -1.202867
16.70752 9.50324 14.68615 -0.014759 -0.026551 -0.011623
0.60316 10.18407 6.88847 0.199858 -0.401745 -3.098727
8.51443 4.14209 10.60571 -3.034946 1.194501 0.688677
5.11032 7.63545 13.58574 0.284359 0.050988 -0.068878
15.81885 11.11817 9.93807 -0.843144 0.684442 -0.717363
3.88382 11.77016 11.70321 -0.375362 0.266210 -0.818067
11.83324 7.14433 11.51475 1.983225 0.314471 0.332227
15.08900 15.07870 6.75537 0.021189 -0.064500 0.055308
17.90294 8.92599 6.55176 0.006160 0.030058 0.019839
0.03255 6.17786 9.40365 -0.025097 -0.073362 -0.034220
0.39410 9.61803 11.99509 0.149511 0.062385 -0.057523
6.86199 13.77603 8.67131 0.066959 -0.085731 0.228053
2.29759 2.08438 3.64759 0.009633 -0.025978 0.159303
2.25266 12.66847 0.62424 -0.002963 -0.011046 -0.017148
8.25681 11.11897 10.66484 -0.105088 -0.054796 -0.031112
12.79407 7.19000 12.96483 0.528654 -0.335179 -0.510249
12.73917 7.25062 11.68777 -2.100297 -0.327884 0.580683
0.57623 6.97823 1.60662 -0.007796 0.016750 -0.033130
-----------------------------------------------------------------------------------
total drift: 0.006838 0.012520 -0.017061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3099513879 eV
energy without entropy= -52.9586224526 energy(sigma->0) = -53.85950841
d Force = 0.1162017E+00[ 0.115E+00, 0.117E+00] d Energy = 0.1163626E+00-0.161E-03
d Force = 0.8403650E+00[ 0.782E+00, 0.898E+00] d Ewald = 0.8399681E+00 0.397E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.360E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 27.7329
eigenvalue spectrum of G is179.5015111.6737 51.8704 24.3632 24.3632 7.7311 7.7311 2.3520 1.5576 1.5576
1.5967 0.4306 0.4361 0.4361 0.3923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.3135723E+01 (-0.7510345E+02)
number of electron 88.0000005 magnetization
augmentation part 1.7830007 magnetization
free energy = -0.511742246973E+02 energy without entropy= -0.501066690198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3911311E+02 (-0.1368073E+02)
number of electron 87.9999954 magnetization
augmentation part 2.0133354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1520
0.1520
free energy = -0.902873363648E+02 energy without entropy= -0.904768353067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2095530E+02 (-0.4083505E+01)
number of electron 87.9999939 magnetization
augmentation part 2.1516224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1362
0.1762 0.0962
free energy = -0.693320364092E+02 energy without entropy= -0.692140845119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9209651E+01 (-0.1686097E+01)
number of electron 87.9999951 magnetization
augmentation part 2.6717605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1311
0.1704 0.1114 0.1114
free energy = -0.601223852049E+02 energy without entropy= -0.595370423288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.4380823E+01 (-0.1311377E+01)
number of electron 88.0000017 magnetization
augmentation part 2.0114713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
0.2469 0.0920 0.0920 0.0764
free energy = -0.557415625978E+02 energy without entropy= -0.554693541081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.7846543E+00 (-0.1065287E+01)
number of electron 87.9999943 magnetization
augmentation part 0.2101840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1247
0.2883 0.1296 0.0874 0.0874 0.0307
free energy = -0.565262169013E+02 energy without entropy= -0.560361181240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1267750E+01 (-0.6545150E+00)
number of electron 87.9999983 magnetization
augmentation part 2.5223238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1171
0.2831 0.1658 0.1055 0.0629 0.0514 0.0335
free energy = -0.552584665543E+02 energy without entropy= -0.544954394571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1479542E+01 (-0.2818451E+00)
number of electron 87.9999948 magnetization
augmentation part 1.9916308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1021
0.2464 0.1958 0.1066 0.0647 0.0410 0.0410 0.0194
free energy = -0.537789241769E+02 energy without entropy= -0.529109675751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1782549E+00 (-0.4867335E-01)
number of electron 87.9999958 magnetization
augmentation part 2.0163256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1190
0.3049 0.1453 0.1453 0.1096 0.1096 0.0538 0.0538 0.0296
free energy = -0.536006692932E+02 energy without entropy= -0.525924309035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7540471E+00 (-0.2911654E+00)
number of electron 87.9999958 magnetization
augmentation part 1.6151818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.3084 0.1781 0.1781 0.1002 0.1002 0.0764 0.0518 0.0375 0.0279
free energy = -0.543547163804E+02 energy without entropy= -0.533993516206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1106677E+00 (-0.3956872E+00)
number of electron 87.9999977 magnetization
augmentation part 2.2402642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1158
0.2590 0.2000 0.2000 0.1851 0.0814 0.0814 0.0445 0.0445 0.0283 0.0338
free energy = -0.542440486814E+02 energy without entropy= -0.534128599903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4171180E+00 (-0.1884152E+00)
number of electron 87.9999968 magnetization
augmentation part 2.0393568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1058
0.2007 0.2007 0.2379 0.2018 0.0814 0.0814 0.0428 0.0428 0.0291 0.0339
0.0115
free energy = -0.538269306429E+02 energy without entropy= -0.529016547090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5412671E-01 (-0.1834853E-01)
number of electron 87.9999970 magnetization
augmentation part 2.0216239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1024
0.2009 0.2009 0.2251 0.2251 0.0817 0.0817 0.0340 0.0441 0.0441 0.0353
0.0308 0.0252
free energy = -0.537728039279E+02 energy without entropy= -0.527475602253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1378556E-02 (-0.9275811E-02)
number of electron 87.9999973 magnetization
augmentation part 2.0493818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1278
0.2972 0.2972 0.2631 0.1864 0.1864 0.0888 0.0888 0.0577 0.0514 0.0514
0.0280 0.0322 0.0322
free energy = -0.537741824844E+02 energy without entropy= -0.527189538812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6622304E+00 (-0.3253415E+00)
number of electron 87.9999955 magnetization
augmentation part 1.9647815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1321
0.3914 0.3914 0.2250 0.1879 0.1879 0.0853 0.0853 0.0687 0.0500 0.0500
0.0384 0.0309 0.0288 0.0288
free energy = -0.544364128873E+02 energy without entropy= -0.535324032455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4934638E+00 (-0.1401066E+00)
number of electron 87.9999989 magnetization
augmentation part 1.5611649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.4246 0.4246 0.1869 0.1869 0.1502 0.1502 0.0825 0.0825 0.0713 0.0479
0.0479 0.0324 0.0324 0.0282 0.0282
free energy = -0.539429490838E+02 energy without entropy= -0.526340112471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1640400E-02 (-0.9883560E-01)
number of electron 87.9999990 magnetization
augmentation part 1.7944895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1419
0.4788 0.4788 0.2140 0.2140 0.1856 0.1856 0.0841 0.0841 0.0790 0.0502
0.0502 0.0458 0.0316 0.0316 0.0280 0.0280
free energy = -0.539413086841E+02 energy without entropy= -0.527667189223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 18) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2619967E-01 (-0.8143652E-01)
number of electron 87.9999995 magnetization
augmentation part 1.7501472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1495
0.5394 0.5394 0.2317 0.1873 0.1873 0.1814 0.1814 0.0843 0.0843 0.0605
0.0497 0.0497 0.0463 0.0312 0.0312 0.0280 0.0280
free energy = -0.539675083542E+02 energy without entropy= -0.527739038802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1462600E-01 (-0.6389103E-01)
number of electron 87.9999984 magnetization
augmentation part 2.0128405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
0.6644 0.6644 0.2714 0.2461 0.2461 0.1900 0.1900 0.0842 0.0842 0.0785
0.0508 0.0508 0.0472 0.0472 0.0311 0.0311 0.0280 0.0280
free energy = -0.539821343560E+02 energy without entropy= -0.528661925414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1516228E+00 (-0.5847473E-01)
number of electron 87.9999977 magnetization
augmentation part 1.8564087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1784
0.7724 0.7724 0.3000 0.2730 0.2730 0.1901 0.1901 0.0845 0.0845 0.0886
0.0507 0.0507 0.0500 0.0481 0.0432 0.0311 0.0311 0.0280 0.0280
free energy = -0.541337571289E+02 energy without entropy= -0.528265889695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3907617E-01 (-0.1277194E+00)
number of electron 87.9999989 magnetization
augmentation part 1.7358876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1868
0.8770 0.8770 0.3300 0.3300 0.2335 0.1894 0.1894 0.1220 0.0841 0.0841
0.0669 0.0556 0.0502 0.0502 0.0457 0.0280 0.0280 0.0312 0.0312 0.0328
free energy = -0.541728332965E+02 energy without entropy= -0.529229356557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5510222E-01 (-0.1649616E+00)
number of electron 87.9999970 magnetization
augmentation part 1.9249276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1874
0.9272 0.9272 0.3595 0.3595 0.1892 0.1892 0.1710 0.1710 0.0841 0.0841
0.0789 0.0503 0.0503 0.0551 0.0483 0.0428 0.0312 0.0312 0.0280 0.0280
0.0293
free energy = -0.541177310730E+02 energy without entropy= -0.530479985397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1263388E+00 (-0.7477625E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7137877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1829
0.9301 0.9301 0.3618 0.3618 0.1895 0.1895 0.1758 0.1758 0.0841 0.0841
0.0912 0.0648 0.0551 0.0503 0.0503 0.0408 0.0408 0.0313 0.0313 0.0280
0.0280 0.0302
free energy = -0.539913922436E+02 energy without entropy= -0.526439248564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5198442E-01 (-0.3619422E-01)
number of electron 87.9999988 magnetization
augmentation part 1.8679737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1799
0.9290 0.9290 0.3552 0.3552 0.1896 0.1896 0.1637 0.1637 0.1600 0.0842
0.0842 0.0855 0.0659 0.0506 0.0506 0.0483 0.0483 0.0379 0.0312 0.0312
0.0280 0.0280 0.0289
free energy = -0.539394078190E+02 energy without entropy= -0.526756595082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2355503E-01 (-0.8463086E-02)
number of electron 87.9999989 magnetization
augmentation part 1.9003445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1818
0.9195 0.9195 0.3497 0.3497 0.2168 0.2168 0.1893 0.1893 0.1604 0.1604
0.0842 0.0842 0.0785 0.0603 0.0503 0.0503 0.0537 0.0443 0.0379 0.0312
0.0312 0.0280 0.0280 0.0291
free energy = -0.539629628536E+02 energy without entropy= -0.527151727570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3862543E-01 (-0.3122794E-01)
number of electron 87.9999989 magnetization
augmentation part 2.0005817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1833
0.9167 0.9167 0.3510 0.3510 0.2901 0.2901 0.1892 0.1892 0.1814 0.1814
0.0842 0.0842 0.0815 0.0615 0.0503 0.0503 0.0531 0.0446 0.0377 0.0312
0.0312 0.0280 0.0280 0.0323 0.0288
free energy = -0.540015882855E+02 energy without entropy= -0.527912579289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2144154E-01 (-0.1285855E-01)
number of electron 87.9999987 magnetization
augmentation part 1.9883267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1938
0.9086 0.9086 0.5236 0.5236 0.3162 0.3162 0.1893 0.1893 0.1787 0.1787
0.0842 0.0842 0.0872 0.0710 0.0503 0.0503 0.0566 0.0552 0.0451 0.0376
0.0376 0.0312 0.0312 0.0280 0.0280 0.0291
free energy = -0.539801467415E+02 energy without entropy= -0.527717436087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7357639E-02 (-0.1826894E-01)
number of electron 87.9999986 magnetization
augmentation part 1.9636501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2084
0.9473 0.9473 0.6944 0.6944 0.3236 0.3236 0.1893 0.1893 0.1895 0.1895
0.1468 0.0842 0.0842 0.0817 0.0676 0.0548 0.0548 0.0504 0.0504 0.0446
0.0367 0.0355 0.0312 0.0312 0.0280 0.0280 0.0291
free energy = -0.539875043810E+02 energy without entropy= -0.527646055421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1943729E-02 (-0.1355648E-01)
number of electron 87.9999991 magnetization
augmentation part 1.8544661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
1.2452 1.2452 0.7231 0.7231 0.3347 0.3347 0.1893 0.1893 0.1998 0.1998
0.1945 0.0842 0.0842 0.0839 0.0748 0.0630 0.0503 0.0503 0.0543 0.0543
0.0447 0.0363 0.0363 0.0312 0.0312 0.0280 0.0280 0.0291
free energy = -0.539855606522E+02 energy without entropy= -0.527169858359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1919735E-01 (-0.1174359E-01)
number of electron 87.9999993 magnetization
augmentation part 1.7759580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2401
1.3880 1.3880 0.7149 0.7149 0.3424 0.3424 0.2702 0.1893 0.1893 0.1942
0.1942 0.1779 0.0842 0.0842 0.0833 0.0719 0.0608 0.0503 0.0503 0.0542
0.0542 0.0447 0.0363 0.0363 0.0312 0.0312 0.0280 0.0280 0.0291
free energy = -0.539663633024E+02 energy without entropy= -0.526389026840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2876766E-01 (-0.9681937E-02)
number of electron 87.9999994 magnetization
augmentation part 1.8435618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2444
1.4666 1.4666 0.6240 0.6240 0.6305 0.3215 0.3215 0.1893 0.1893 0.1926
0.1926 0.1829 0.0842 0.0842 0.0842 0.0789 0.0680 0.0503 0.0503 0.0577
0.0545 0.0545 0.0447 0.0363 0.0363 0.0312 0.0312 0.0280 0.0280 0.0291
free energy = -0.539951309657E+02 energy without entropy= -0.527187692839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6883584E-02 (-0.1715821E-01)
number of electron 87.9999990 magnetization
augmentation part 1.9389789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2400
1.4294 1.4294 0.6361 0.6361 0.6427 0.3272 0.3272 0.1893 0.1893 0.1925
0.1925 0.1640 0.1640 0.0842 0.0842 0.0836 0.0735 0.0640 0.0503 0.0503
0.0545 0.0545 0.0555 0.0447 0.0363 0.0363 0.0312 0.0312 0.0280 0.0280
0.0291
free energy = -0.539882473817E+02 energy without entropy= -0.527582719654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1373159E-02 (-0.7323906E-02)
number of electron 87.9999990 magnetization
augmentation part 1.9355624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2468
1.8734 0.9975 0.7652 0.7652 0.4737 0.4737 0.2959 0.2959 0.1893 0.1893
0.1995 0.1995 0.1822 0.0842 0.0842 0.0868 0.0805 0.0721 0.0624 0.0503
0.0503 0.0544 0.0544 0.0541 0.0447 0.0363 0.0363 0.0312 0.0312 0.0280
0.0280 0.0291
free energy = -0.539896205407E+02 energy without entropy= -0.527567452794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2168702E-02 (-0.1158648E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7589415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2456
1.9807 0.9307 0.7702 0.7702 0.5057 0.5057 0.3021 0.3021 0.1893 0.1893
0.1995 0.1995 0.1809 0.0842 0.0842 0.0949 0.0834 0.0768 0.0675 0.0503
0.0503 0.0582 0.0544 0.0544 0.0544 0.0447 0.0280 0.0280 0.0312 0.0312
0.0291 0.0363 0.0363
free energy = -0.539874518386E+02 energy without entropy= -0.526360703309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3258963E-02 (-0.3807613E-02)
number of electron 87.9999997 magnetization
augmentation part 1.7283263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2509
2.0669 0.8114 0.7082 0.7082 0.6520 0.6520 0.3303 0.3303 0.2775 0.1893
0.1893 0.1958 0.1958 0.1798 0.0842 0.0842 0.0873 0.0813 0.0714 0.0613
0.0503 0.0503 0.0557 0.0539 0.0539 0.0280 0.0280 0.0312 0.0312 0.0291
0.0363 0.0363 0.0447 0.0447
free energy = -0.539907108020E+02 energy without entropy= -0.526556411650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8453726E-02 (-0.2354137E-02)
number of electron 87.9999994 magnetization
augmentation part 1.7848359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
2.0936 0.8579 0.8579 0.6909 0.6909 0.4453 0.4453 0.3233 0.3233 0.1893
0.1893 0.1936 0.1936 0.1741 0.1047 0.0842 0.0842 0.0857 0.0793 0.0717
0.0617 0.0503 0.0503 0.0555 0.0541 0.0541 0.0280 0.0280 0.0312 0.0312
0.0291 0.0363 0.0363 0.0447 0.0447
free energy = -0.539822570755E+02 energy without entropy= -0.526551407819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 37) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3784843E-02 (-0.1241323E-02)
number of electron 87.9999993 magnetization
augmentation part 1.8108854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
2.1240 0.8433 0.8433 0.7404 0.7404 0.4777 0.4777 0.3227 0.3227 0.1893
0.1893 0.1970 0.1970 0.1928 0.1928 0.0842 0.0842 0.0870 0.0800 0.0725
0.0671 0.0503 0.0503 0.0617 0.0541 0.0541 0.0551 0.0280 0.0280 0.0312
0.0312 0.0291 0.0363 0.0363 0.0446 0.0445
free energy = -0.539860419181E+02 energy without entropy= -0.526770538973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2665029E-02 (-0.1065570E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8185054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2685
2.1900 0.8794 0.8794 0.8329 0.7887 0.7887 0.3834 0.3834 0.3137 0.3137
0.1893 0.1893 0.1980 0.1980 0.1813 0.1208 0.0842 0.0842 0.0872 0.0810
0.0716 0.0503 0.0503 0.0616 0.0610 0.0541 0.0541 0.0551 0.0280 0.0280
0.0312 0.0312 0.0291 0.0363 0.0363 0.0446 0.0446
free energy = -0.539887069475E+02 energy without entropy= -0.526790464475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9651852E-03 (-0.8487011E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8256705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2670
2.1902 0.9162 0.9162 0.8574 0.8004 0.8004 0.3944 0.3944 0.3108 0.3108
0.1893 0.1893 0.1982 0.1982 0.1804 0.1265 0.0842 0.0842 0.0872 0.0812
0.0696 0.0696 0.0641 0.0503 0.0503 0.0606 0.0553 0.0541 0.0541 0.0280
0.0280 0.0312 0.0312 0.0291 0.0363 0.0363 0.0446 0.0446
free energy = -0.539896721327E+02 energy without entropy= -0.526805343616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9608543E-03 (-0.5282715E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8229771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
2.1499 0.9801 0.9801 0.8354 0.8354 0.8242 0.4362 0.4362 0.3165 0.3165
0.2740 0.1893 0.1893 0.1971 0.1971 0.1798 0.1268 0.0842 0.0842 0.0872
0.0809 0.0718 0.0657 0.0503 0.0503 0.0617 0.0584 0.0541 0.0541 0.0551
0.0280 0.0280 0.0312 0.0312 0.0291 0.0363 0.0363 0.0446 0.0446
free energy = -0.539906329870E+02 energy without entropy= -0.526813935187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1624457E-02 (-0.3315409E-03)
number of electron 87.9999992 magnetization
augmentation part 1.8360831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
2.1992 1.2102 1.2102 0.8512 0.8512 0.7438 0.5225 0.5225 0.3223 0.3223
0.3023 0.1893 0.1893 0.1975 0.1975 0.1814 0.1271 0.0842 0.0842 0.0905
0.0867 0.0808 0.0716 0.0503 0.0503 0.0623 0.0614 0.0541 0.0541 0.0572
0.0551 0.0280 0.0280 0.0312 0.0312 0.0291 0.0363 0.0363 0.0446 0.0446
free energy = -0.539922574439E+02 energy without entropy= -0.526880853158E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 42) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7054634E-03 (-0.2324057E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8212560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2998
2.4866 1.1986 0.9474 0.9474 0.9101 0.8322 0.8322 0.4105 0.4105 0.3546
0.3184 0.3184 0.1893 0.1893 0.1976 0.1976 0.1806 0.1275 0.0842 0.0842
0.0867 0.0832 0.0799 0.0718 0.0503 0.0503 0.0627 0.0613 0.0541 0.0541
0.0567 0.0550 0.0280 0.0280 0.0312 0.0312 0.0291 0.0363 0.0363 0.0446
0.0446
free energy = -0.539929629072E+02 energy without entropy= -0.526798724876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1848844E-03 (-0.1886500E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8424869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
2.5166 1.1016 1.1016 0.9201 0.9201 0.8313 0.8313 0.4182 0.4182 0.3513
0.3196 0.3196 0.2663 0.1893 0.1893 0.1976 0.1976 0.1808 0.1270 0.0842
0.0842 0.0867 0.0828 0.0798 0.0718 0.0503 0.0503 0.0626 0.0612 0.0541
0.0541 0.0566 0.0550 0.0280 0.0280 0.0312 0.0312 0.0291 0.0363 0.0363
0.0446 0.0446
free energy = -0.539931477916E+02 energy without entropy= -0.526898993372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 44) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1821862E-03 (-0.5070105E-04)
number of electron 87.9999991 magnetization
augmentation part 1.8344501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
2.5186 1.1373 1.1373 0.9166 0.9166 0.8062 0.8062 0.3999 0.3999 0.4001
0.3187 0.3187 0.1893 0.1893 0.2135 0.1974 0.1974 0.1803 0.1273 0.1177
0.0842 0.0842 0.0865 0.0837 0.0799 0.0718 0.0503 0.0503 0.0626 0.0613
0.0541 0.0541 0.0566 0.0550 0.0280 0.0280 0.0312 0.0312 0.0291 0.0363
0.0363 0.0446 0.0446
free energy = -0.539933299779E+02 energy without entropy= -0.526848524839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 45) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4081065E-03 (-0.2715836E-04)
number of electron 87.9999991 magnetization
augmentation part 1.8349245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3084
2.5050 1.1090 1.1090 0.9372 0.9372 0.8201 0.8201 0.5018 0.5018 0.4103
0.4103 0.3348 0.3174 0.3174 0.1893 0.1893 0.1977 0.1977 0.2131 0.1808
0.1270 0.0842 0.0842 0.0867 0.0830 0.0798 0.0718 0.0503 0.0503 0.0626
0.0612 0.0541 0.0541 0.0566 0.0550 0.0280 0.0280 0.0312 0.0312 0.0291
0.0363 0.0363 0.0446 0.0446
free energy = -0.539929218713E+02 energy without entropy= -0.526841635426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1944769E-03 (-0.2305115E-04)
number of electron 87.9999991 magnetization
augmentation part 1.8392008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3054
2.3276 1.2254 1.0776 1.0776 0.9099 0.9099 0.6662 0.6662 0.4845 0.3390
0.3390 0.1799 0.1799 0.2100 0.2100 0.1530 0.1291 0.0878 0.0878 0.0800
0.0800 0.0130 0.0200 0.0200 0.0272 0.0272 0.0671 0.0321 0.0321 0.0365
0.0423 0.0423 0.0461 0.0461 0.0631 0.0614 0.0528 0.0554 0.0554 0.0568
free energy = -0.539931163482E+02 energy without entropy= -0.526859170214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9135945E-05 (-0.4157385E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8357400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3114
2.2569 1.3330 0.9648 0.9648 0.9556 0.9556 0.8091 0.6900 0.6208 0.3673
0.3219 0.3219 0.1871 0.1871 0.2083 0.2083 0.1566 0.1287 0.0877 0.0877
0.0117 0.0799 0.0799 0.0179 0.0206 0.0290 0.0308 0.0308 0.0661 0.0331
0.0361 0.0418 0.0418 0.0458 0.0458 0.0619 0.0614 0.0525 0.0554 0.0554
0.0571
free energy = -0.539931072123E+02 energy without entropy= -0.526852251776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 48) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3077209E-03 (-0.1566643E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8381595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3231
2.0213 2.0213 1.0316 0.9411 0.9411 0.8118 0.8118 0.6888 0.6169 0.4013
0.4013 0.3685 0.2814 0.2814 0.1874 0.1874 0.1716 0.1553 0.1296 0.0104
0.0907 0.0196 0.0196 0.0800 0.0800 0.0800 0.0228 0.0738 0.0280 0.0317
0.0310 0.0378 0.0417 0.0417 0.0461 0.0461 0.0611 0.0624 0.0524 0.0524
0.0563 0.0563
free energy = -0.539934149332E+02 energy without entropy= -0.526869450050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2643283E-03 (-0.1192162E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8391438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3495
2.1604 1.6901 1.6901 1.0779 1.0779 0.9386 0.9386 0.6979 0.6126 0.4382
0.4382 0.4397 0.3259 0.3259 0.1867 0.1867 0.2021 0.2021 0.1556 0.1289
0.0125 0.0851 0.0851 0.0804 0.0769 0.0198 0.0198 0.0285 0.0298 0.0315
0.0334 0.0334 0.0419 0.0419 0.0448 0.0448 0.0627 0.0618 0.0568 0.0568
0.0525 0.0555 0.0560
free energy = -0.539936792615E+02 energy without entropy= -0.526874891807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 50) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.3003915E-03 (-0.1124854E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8395578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
2.2878 2.0524 1.6017 1.6017 0.9814 0.9814 0.8028 0.8028 0.6681 0.6229
0.4388 0.4267 0.3620 0.3620 0.2782 0.1798 0.1798 0.2079 0.2079 0.1548
0.1291 0.0889 0.0120 0.0814 0.0814 0.0196 0.0196 0.0760 0.0282 0.0282
0.0306 0.0315 0.0372 0.0416 0.0416 0.0458 0.0458 0.0643 0.0626 0.0524
0.0524 0.0591 0.0562 0.0569
free energy = -0.539939796530E+02 energy without entropy= -0.526882408707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 51) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3651970E-03 (-0.1068809E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8397956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3143
2.2604 1.0718 1.0718 1.0255 1.0255 0.7966 0.7966 0.5990 0.5990 0.4178
0.3373 0.3373 0.2814 0.2814 0.1778 0.1778 0.1272 0.1272 0.0904 0.0126
0.0119 0.0846 0.0805 0.0188 0.0218 0.0289 0.0289 0.0312 0.0331 0.0750
0.0690 0.0417 0.0417 0.0482 0.0626 0.0533 0.0571 0.0571 0.0560 0.0560
free energy = -0.539943448500E+02 energy without entropy= -0.526889129926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 52) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.6308920E-04 (-0.1365431E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8390446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.2944 1.0804 1.0804 0.9986 0.9986 0.9893 0.6650 0.6650 0.6101 0.6101
0.3860 0.3860 0.3667 0.2709 0.2709 0.1775 0.1356 0.1295 0.0939 0.0863
0.0118 0.0140 0.0827 0.0186 0.0213 0.0757 0.0273 0.0299 0.0315 0.0359
0.0359 0.0713 0.0447 0.0629 0.0503 0.0503 0.0578 0.0578 0.0568 0.0558
0.0558
free energy = -0.539944079392E+02 energy without entropy= -0.526878620122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 53) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9793625E-04 (-0.8271058E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8363569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.3104 1.1418 1.1418 1.0697 1.0172 1.0172 0.5926 0.5926 0.6153 0.6153
0.5252 0.3756 0.2968 0.2968 0.3185 0.3185 0.1826 0.1322 0.1322 0.0921
0.0103 0.0120 0.0842 0.0780 0.0747 0.0747 0.0179 0.0216 0.0286 0.0286
0.0314 0.0333 0.0418 0.0418 0.0461 0.0661 0.0629 0.0521 0.0573 0.0573
0.0559 0.0559
free energy = -0.539945058754E+02 energy without entropy= -0.526877888844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4647792E-04 (-0.6495944E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8383338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3523
2.3872 1.3348 1.2795 1.0261 1.0261 0.9379 0.7320 0.7320 0.7001 0.7001
0.5894 0.4852 0.3763 0.3605 0.3605 0.2796 0.2796 0.1855 0.1320 0.1320
0.0918 0.0840 0.0818 0.0113 0.0119 0.0750 0.0180 0.0213 0.0282 0.0282
0.0312 0.0340 0.0695 0.0416 0.0416 0.0452 0.0626 0.0514 0.0568 0.0568
0.0566 0.0559 0.0559
free energy = -0.539945523533E+02 energy without entropy= -0.526881281215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4414273E-04 (-0.5778411E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8385064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3692
2.4860 1.9327 1.0520 1.0520 1.0315 1.0315 0.7812 0.7812 0.6851 0.6276
0.6276 0.5922 0.3713 0.3713 0.3759 0.3322 0.2820 0.2820 0.1859 0.1319
0.1319 0.0912 0.0112 0.0119 0.0831 0.0809 0.0753 0.0181 0.0215 0.0280
0.0280 0.0308 0.0348 0.0414 0.0414 0.0447 0.0644 0.0625 0.0512 0.0555
0.0555 0.0558 0.0564 0.0564
free energy = -0.539945964961E+02 energy without entropy= -0.526885014424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 56) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2661742E-04 (-0.4063344E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8385047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
2.0794 1.1992 1.1992 0.9775 0.6816 0.6816 0.5660 0.5660 0.5537 0.5537
0.4099 0.3834 0.3834 0.3610 0.3306 0.2680 0.1997 0.1259 0.1259 0.0105
0.0140 0.0176 0.0188 0.0900 0.0855 0.0777 0.0777 0.0750 0.0294 0.0317
0.0360 0.0360 0.0425 0.0485 0.0633 0.0598 0.0532 0.0577 0.0562 0.0562
free energy = -0.539946231135E+02 energy without entropy= -0.526882388266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1473047E-04 (-0.3826816E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8384064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3284
2.3732 1.3209 1.0297 1.0297 0.7041 0.7041 0.6070 0.6070 0.5773 0.5421
0.4552 0.4071 0.3815 0.3815 0.3589 0.3297 0.2165 0.2004 0.1290 0.1076
0.0106 0.0139 0.0187 0.0178 0.0855 0.0793 0.0793 0.0753 0.0280 0.0315
0.0362 0.0362 0.0431 0.0451 0.0636 0.0520 0.0528 0.0602 0.0566 0.0572
0.0578
free energy = -0.539946378439E+02 energy without entropy= -0.526884807274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2010601E-04 (-0.3271612E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8383812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3585
2.5692 1.6893 1.0726 1.0726 0.9708 0.7599 0.7599 0.5903 0.5903 0.5896
0.5492 0.4401 0.3984 0.3705 0.3705 0.3573 0.3285 0.1923 0.1923 0.1279
0.0920 0.0101 0.0863 0.0139 0.0184 0.0179 0.0782 0.0753 0.0277 0.0315
0.0362 0.0362 0.0636 0.0435 0.0483 0.0483 0.0512 0.0607 0.0540 0.0577
0.0577 0.0566
free energy = -0.539946579500E+02 energy without entropy= -0.526882447424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 59) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2456585E-04 (-0.2878918E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8384669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3814
2.9209 2.1638 1.0696 1.0696 0.9652 0.9652 0.6888 0.6888 0.5784 0.5504
0.5504 0.4403 0.3824 0.3824 0.3949 0.3737 0.3272 0.3509 0.1795 0.1795
0.1288 0.0870 0.0102 0.0837 0.0140 0.0172 0.0181 0.0785 0.0749 0.0265
0.0314 0.0352 0.0352 0.0423 0.0440 0.0632 0.0614 0.0520 0.0520 0.0510
0.0579 0.0579 0.0567
free energy = -0.539946825158E+02 energy without entropy= -0.526883050981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1403586E-04 (-0.2563347E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8387597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
2.9203 2.1324 1.4163 1.4163 0.9460 0.8985 0.8362 0.8362 0.5820 0.5306
0.4834 0.4834 0.4556 0.4098 0.3593 0.3593 0.3730 0.3299 0.2726 0.1781
0.1287 0.0875 0.0875 0.0109 0.0137 0.0164 0.0184 0.0830 0.0259 0.0754
0.0317 0.0368 0.0368 0.0360 0.0419 0.0442 0.0676 0.0649 0.0527 0.0527
0.0590 0.0590 0.0563 0.0574
free energy = -0.539946965517E+02 energy without entropy= -0.526883682708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 61) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6931301E-05 (-0.2326468E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8387597 magnetization
free energy = -0.539947034830E+02 energy without entropy= -0.526884011624E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0723 2 -95.0013 3 -62.8708 4 -62.0738 5 -62.9133
6 -62.2807 7 -62.1179 8 -62.4733 9 -62.0601 10 -60.6436
11 -80.1692 12 -80.0076 13 -79.9159 14 -79.9621 15 -43.2635
16 -41.8377 17 -41.4510 18 -41.4823 19 -42.9359 20 -42.3703
21 -41.6351 22 -41.6263 23 -42.9034 24 -41.7079 25 -42.9273
26 -42.2251 27 -43.2918 28 -41.5728 29 -41.4087 30 -41.5748
31 -41.4854 32 -41.4783 33 -41.4331 34 -41.5497 35 -41.7325
36 -43.3606 37 -43.3645 38 -43.2111
E-fermi : -5.7591 XC(G=0): -2.0911 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7588 2.00000
2 -20.6405 2.00000
3 -20.6288 2.00000
4 -20.6176 2.00000
5 -16.2674 2.00000
6 -16.2369 2.00000
7 -16.0402 2.00000
8 -15.4883 2.00000
9 -14.9011 2.00000
10 -14.8425 2.00000
11 -14.5602 2.00000
12 -14.2315 2.00000
13 -12.7021 2.00000
14 -12.1995 2.00000
15 -11.3480 2.00000
16 -9.9189 2.00000
17 -8.0368 2.00000
18 -8.0335 2.00000
19 -8.0300 2.00000
20 -7.9956 2.00000
21 -7.8502 2.00000
22 -6.8951 2.00000
23 -6.0491 2.05961
24 -5.9606 2.05173
25 -5.9418 2.02736
26 -5.9165 1.97324
27 -5.9054 1.94080
28 -5.8796 1.84217
29 -5.8665 1.77953
30 -5.8575 1.73138
31 -5.8475 1.67336
32 -5.8417 1.63735
33 -5.8264 1.53554
34 -5.8210 1.49695
35 -5.8197 1.48787
36 -5.8131 1.43909
37 -5.8080 1.40040
38 -5.8068 1.39153
39 -5.8052 1.37913
40 -5.8008 1.34422
41 -5.7873 1.23608
42 -5.7774 1.15395
43 -5.7658 1.05622
44 -5.7540 0.95646
45 -5.7472 0.89984
46 -5.7464 0.89308
47 -5.7422 0.85747
48 -5.7224 0.69537
49 -5.7116 0.61050
50 -5.7091 0.59104
51 -5.7050 0.56019
52 -5.7021 0.53895
53 -5.6986 0.51296
54 -5.6898 0.45099
55 -5.6861 0.42532
56 -5.6838 0.40984
57 -5.6790 0.37864
58 -5.6759 0.35895
59 -5.6735 0.34361
60 -5.6602 0.26559
61 -5.6480 0.20198
62 -5.6404 0.16571
63 -5.6258 0.10480
64 -5.6233 0.09518
65 -5.6123 0.05777
66 -5.5851 -0.01178
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.983 27.890 0.000 0.000 0.000 0.001 0.000 0.000
27.890 38.930 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.398 0.000 0.000 8.208 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.000 0.001 15.325 0.001 0.002
0.000 0.001 0.000 8.208 0.000 0.001 15.328 0.001
0.000 0.000 0.001 0.000 8.206 0.002 0.001 15.323
total augmentation occupancy for first ion, spin component: 1
1.502 0.194 -0.022 -0.007 0.005 0.004 0.003 -0.001
0.194 0.026 0.006 -0.004 -0.003 0.001 0.000 -0.000
-0.022 0.006 0.482 -0.013 -0.030 0.030 -0.001 -0.001
-0.007 -0.004 -0.013 0.416 -0.010 -0.001 0.028 -0.001
0.005 -0.003 -0.030 -0.010 0.513 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -205.48109 -249.97184 -138.87306 -126.80003 -94.08195 -11.97661
Hartree 756.35949 742.95035 770.19485 -79.67563 -54.97075 -21.93646
E(xc) -293.86814 -294.49461 -293.38386 -0.56095 -0.37065 0.24856
Local -1420.35681 -1357.21034 -1521.72180 206.95981 157.37286 25.03327
n-local -15.94545 -8.76967 -15.44687 3.72811 2.90905 -3.39830
augment 11.40413 11.75767 11.18235 0.15938 0.00371 0.68933
Kinetic 1144.87708 1136.58039 1155.09191 -1.47484 -8.40317 11.68966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1044791 -13.2517542 -27.0501946 2.3358530 2.4590943 0.3494416
in kB -5.5362442 -4.2892243 -8.7553957 0.7560506 0.7959404 0.1131045
external PRESSURE = -6.1936214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.229E+01 -.573E+00 0.102E+02 -.231E+01 0.403E+00 -.103E+02 0.425E-01 0.241E+00 0.223E+00 0.485E-04 0.434E-03 0.327E-03
0.929E+01 -.142E+02 0.615E+02 -.946E+01 0.139E+02 -.599E+02 0.383E+00 -.261E+00 0.875E+00 -.903E-03 0.366E-03 -.168E-05
-.382E+01 0.251E+02 0.227E+01 0.411E+01 -.266E+02 -.213E+01 -.378E+00 0.183E+01 -.166E+00 0.121E-03 0.703E-03 0.432E-03
0.178E+02 -.169E+02 0.106E+02 -.278E+02 0.299E+02 -.160E+02 0.101E+02 -.132E+02 0.551E+01 -.364E-03 -.109E-03 0.668E-04
-.676E+01 -.903E+00 0.638E+01 0.714E+01 0.354E+00 -.639E+01 -.594E+00 0.839E+00 0.302E-01 -.868E-03 0.322E-03 -.117E-02
0.130E+02 -.584E+01 0.103E+02 -.189E+02 0.953E+01 -.223E+02 0.692E+01 -.452E+01 0.144E+02 -.103E-03 -.405E-03 0.401E-03
0.136E+02 -.154E+02 0.169E+02 -.253E+02 0.230E+02 -.255E+02 0.124E+02 -.806E+01 0.913E+01 0.850E-03 -.541E-03 0.110E-03
0.362E+01 -.527E+00 0.147E+02 -.260E+01 -.355E+00 -.257E+02 -.134E+01 0.117E+01 0.146E+02 -.643E-03 -.309E-03 -.110E-02
-.191E+02 0.460E+01 -.225E+01 0.341E+02 -.644E+01 -.646E+01 -.152E+02 0.190E+01 0.884E+01 0.125E-02 0.104E-03 -.747E-03
0.831E+01 0.116E+02 -.470E+02 -.847E+01 -.135E+02 0.545E+02 0.297E+00 0.251E+01 -.989E+01 -.116E-02 0.857E-03 -.914E-04
-.314E+02 -.625E+01 0.230E+02 0.343E+02 0.483E+01 -.251E+02 -.433E+01 0.187E+01 0.329E+01 0.159E-03 0.602E-04 -.675E-03
-.611E+01 0.381E+02 -.194E+02 0.639E+01 -.383E+02 0.192E+02 -.281E+00 0.446E+00 0.381E-01 0.619E-03 0.634E-03 0.702E-03
0.457E+01 -.381E+01 0.608E+00 -.508E+01 0.439E+01 0.588E+00 0.608E+00 -.626E+00 -.151E+01 0.967E-03 0.831E-03 0.154E-02
0.157E+01 -.151E+02 -.197E+02 -.165E+01 0.150E+02 0.193E+02 0.129E+00 0.252E+00 0.428E+00 0.443E-03 -.188E-02 -.267E-02
0.321E+02 -.302E+01 -.211E+02 -.362E+02 0.354E+01 0.235E+02 0.435E+01 -.577E+00 -.253E+01 0.146E-02 -.909E-04 -.931E-03
-.216E+01 -.331E+01 -.102E+01 0.209E+01 0.317E+01 0.105E+01 0.436E-02 0.248E-01 0.174E-03 0.343E-03 -.207E-03 0.876E-04
0.166E+01 0.204E+01 -.510E+00 -.170E+01 -.206E+01 0.512E+00 0.677E-02 0.974E-02 0.225E-01 -.118E-04 0.169E-03 0.198E-04
0.497E+00 -.136E+01 -.319E+01 -.586E+00 0.129E+01 0.306E+01 0.192E-01 -.796E-02 -.305E-01 -.377E-03 0.871E-04 -.133E-03
0.209E+02 -.115E+02 -.314E+01 -.254E+02 0.136E+02 0.419E+01 0.428E+01 -.214E+01 -.985E+00 -.252E-03 0.216E-02 0.427E-03
0.757E+01 -.785E+01 -.105E+02 -.650E+01 0.745E+01 0.935E+01 0.709E-01 0.423E-01 -.195E+00 0.426E-03 -.282E-03 -.870E-04
-.163E+01 -.474E+01 -.253E+01 0.163E+01 0.471E+01 0.253E+01 -.127E-01 0.128E-01 -.564E-02 -.596E-04 -.113E-03 -.488E-04
0.404E+01 -.150E+01 -.249E+02 -.393E+01 0.137E+01 0.234E+02 0.186E+00 -.176E+00 -.212E+01 -.245E-03 -.277E-05 0.614E-03
-.169E+02 0.582E+00 0.531E+01 0.215E+02 -.268E+01 -.627E+01 -.433E+01 0.180E+01 0.898E+00 -.584E-05 0.283E-02 0.338E-03
0.623E+01 0.243E+01 -.155E+01 -.604E+01 -.240E+01 0.153E+01 -.344E-01 -.125E-01 -.172E-01 0.519E-03 0.226E-03 0.819E-04
-.257E+02 0.165E+02 -.191E+02 0.282E+02 -.182E+02 0.210E+02 -.318E+01 0.230E+01 -.254E+01 0.350E-03 -.457E-03 0.301E-03
-.123E+02 0.754E+01 -.291E+02 0.127E+02 -.776E+01 0.299E+02 -.154E+01 0.973E+00 -.309E+01 0.291E-03 -.351E-03 0.614E-03
0.835E+01 0.112E+01 0.948E+01 -.812E+01 -.936E+00 -.936E+01 0.180E+01 0.102E+00 0.230E+00 -.526E-03 0.386E-03 0.488E-03
0.931E+00 -.683E+00 0.225E+01 -.913E+00 0.590E+00 -.218E+01 0.101E-01 -.544E-02 0.952E-02 0.270E-03 0.249E-03 -.261E-03
0.126E+01 -.102E-02 0.156E+01 -.126E+01 0.216E-01 -.155E+01 0.276E-02 0.927E-02 0.963E-02 -.163E-03 -.310E-03 0.106E-03
-.173E+00 -.198E+01 -.154E+01 0.166E+00 0.186E+01 0.154E+01 0.133E-01 0.146E-02 -.291E-01 -.507E-03 -.767E-04 -.140E-04
0.346E+01 0.378E+00 -.543E+00 -.334E+01 -.323E+00 0.506E+00 0.361E-01 0.166E-01 -.154E-01 -.277E-03 -.230E-03 0.291E-03
-.237E+01 -.529E+00 0.357E+01 0.246E+01 0.366E+00 -.334E+01 -.483E-04 -.103E-01 0.280E-01 -.308E-03 -.528E-03 -.225E-03
-.895E+00 -.267E-01 0.412E+01 0.916E+00 -.100E-01 -.401E+01 -.139E-01 0.656E-02 0.362E-01 -.179E-03 -.746E-04 0.168E-03
0.177E+01 -.275E+01 -.110E+01 -.177E+01 0.274E+01 0.109E+01 -.187E-02 -.429E-02 -.917E-02 -.111E-03 -.209E-03 0.190E-03
-.176E+01 -.480E+01 0.307E+01 0.165E+01 0.486E+01 -.313E+01 -.258E-01 0.935E-02 -.629E-01 0.832E-04 -.814E-03 0.629E-03
-.287E+01 -.326E+01 -.120E+02 0.325E+01 0.309E+01 0.116E+02 0.701E-01 0.260E-01 -.124E+01 -.520E-04 0.131E-03 0.272E-03
-.134E+02 -.322E+01 0.121E+02 0.128E+02 0.311E+01 -.115E+02 -.184E+01 -.149E+00 0.101E+01 0.233E-03 0.117E-03 0.888E-04
-.211E+02 0.297E+02 -.114E+02 0.238E+02 -.332E+02 0.128E+02 -.291E+01 0.383E+01 -.163E+01 -.124E-02 0.156E-02 -.636E-03
-----------------------------------------------------------------------------------------------
-.567E+01 0.954E+01 -.335E+02 0.178E-13 0.711E-14 -.995E-13 0.569E+01 -.954E+01 0.335E+02 0.778E-04 0.524E-02 -.500E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013392 0.071170 0.079190
20.33426 2.71132 6.36388 0.211249 -0.617295 2.477631
8.40319 2.11085 10.65601 -0.091877 0.253840 -0.031212
21.91823 7.84540 1.23348 0.203578 -0.238042 0.119198
2.41812 15.47235 7.59978 -0.209065 0.290808 0.014928
3.35269 12.10049 10.63823 1.075838 -0.823727 2.336661
14.99754 11.75038 9.25405 0.680600 -0.517542 0.509415
0.72828 10.13307 5.49859 -0.320794 0.284380 3.614542
11.67564 4.85831 3.08768 -0.229566 0.063227 0.133856
20.37040 2.24236 8.26896 0.134911 0.585663 -2.432732
16.24408 5.22642 12.75021 -1.426967 0.454430 1.244368
14.81931 2.59475 0.32237 0.000090 0.169787 -0.065603
8.81360 8.15558 12.77511 0.100876 -0.043047 -0.310510
8.03204 10.53185 16.84277 0.053798 0.103179 0.013645
10.68702 4.98966 3.66725 0.240171 -0.059385 -0.166894
9.95458 13.87574 1.05439 -0.070115 -0.122249 0.028222
6.06316 3.79457 2.15079 -0.037276 -0.010269 0.023793
3.08518 3.32418 10.51116 -0.071520 -0.082746 -0.167500
7.75216 4.49328 10.77663 -0.219784 -0.038281 0.062561
14.56078 5.75169 14.26745 1.146503 -0.359252 -1.343896
16.70801 9.50305 14.68637 -0.012837 -0.025127 -0.012067
0.60397 10.25553 6.98648 0.293220 -0.299016 -3.621861
8.42499 4.17032 10.63046 0.263837 -0.290645 -0.061333
5.10660 7.64917 13.59281 0.152115 0.020676 -0.039350
15.80812 11.16869 9.89768 -0.669842 0.599835 -0.608430
3.90968 11.75215 11.75220 -1.146503 0.749579 -2.302998
11.64552 7.19855 11.55822 2.034201 0.285552 0.358102
15.09544 14.98162 6.83115 0.027729 -0.099060 0.082495
17.90201 8.92578 6.55230 -0.000103 0.029408 0.019321
0.19624 6.04307 9.46568 0.005280 -0.122357 -0.027677
0.39327 9.61522 12.00361 0.149879 0.072200 -0.052316
6.88729 13.71958 8.70513 0.090071 -0.173752 0.258494
2.29740 2.08412 3.64466 0.006568 -0.030301 0.153125
2.27703 12.65932 0.58863 -0.003290 -0.011626 -0.018881
8.23581 11.17034 10.63280 -0.130906 0.066209 -0.124227
12.74132 7.20472 12.92756 0.451946 -0.144413 -1.653740
12.74187 7.26042 11.71232 -2.492238 -0.264802 1.657628
0.57959 6.97446 1.60487 -0.203168 0.272993 -0.145949
-----------------------------------------------------------------------------------
total drift: 0.018509 0.003607 0.001202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.9947034830 eV
energy without entropy= -52.6884011624 energy(sigma->0) = -53.55926938
d Force =-0.3441194E+00[-0.774E+00, 0.859E-01] d Energy =-0.3152479E+00-0.289E-01
d Force =-0.8451189E+01[-0.128E+02,-0.409E+01] d Ewald =-0.8291892E+01-0.159E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.389E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.3344
eigenvalue spectrum of G is134.3876 83.9837 27.9597 27.9597 7.6062 7.6062 4.6633 4.6633 1.7784 1.6257
1.6257 0.2574 0.3712 0.3712 0.1566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8104951E+01 (-0.1363743E+03)
number of electron 87.9999990 magnetization
augmentation part 1.2182329 magnetization
free energy = -0.458897454788E+02 energy without entropy= -0.448250446337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.1065226E+03 (-0.5445905E+02)
number of electron 87.9999847 magnetization
augmentation part 3.5276560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
0.3796
free energy = -0.152412298898E+03 energy without entropy= -0.152353738719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.4831501E+02 (-0.1138016E+02)
number of electron 87.9999959 magnetization
augmentation part 1.1120121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2615
0.3570 0.1660
free energy = -0.104097290268E+03 energy without entropy= -0.104263405495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1481291E+02 (-0.2602871E+01)
number of electron 87.9999879 magnetization
augmentation part 2.2652377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.3117 0.2113 0.1161
free energy = -0.892843771242E+02 energy without entropy= -0.890785011212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1206363E+02 (-0.2725780E+01)
number of electron 87.9999861 magnetization
augmentation part 3.3898814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2213
0.3372 0.3372 0.1054 0.1054
free energy = -0.772207489206E+02 energy without entropy= -0.770294678446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.6355391E+01 (-0.8248148E+00)
number of electron 87.9999966 magnetization
augmentation part 2.1590291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
0.3355 0.3355 0.1047 0.1047 0.0383
free energy = -0.708653577944E+02 energy without entropy= -0.704449947812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1753135E+01 (-0.3128191E+00)
number of electron 87.9999875 magnetization
augmentation part 2.8987854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
0.3302 0.3302 0.0963 0.0963 0.0938 0.0310
free energy = -0.691122229408E+02 energy without entropy= -0.686352996824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1337483E+01 (-0.2697258E+00)
number of electron 87.9999933 magnetization
augmentation part 2.1551795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.4092 0.4092 0.2298 0.1138 0.1138 0.0695 0.0250
free energy = -0.677747394471E+02 energy without entropy= -0.669440975595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6708085E+00 (-0.8567401E+00)
number of electron 87.9999935 magnetization
augmentation part 2.3750642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.5040 0.5040 0.2593 0.1072 0.1072 0.0865 0.0455 0.0248
free energy = -0.671039309221E+02 energy without entropy= -0.664294515335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4197724E+01 (-0.1114162E+01)
number of electron 87.9999866 magnetization
augmentation part 2.3354424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1933
0.5351 0.5351 0.2338 0.1099 0.1099 0.0882 0.0613 0.0414 0.0253
free energy = -0.629062067661E+02 energy without entropy= -0.624379773307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2516387E+01 (-0.1589879E+00)
number of electron 87.9999884 magnetization
augmentation part 1.8623975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1777
0.5346 0.5346 0.2124 0.1087 0.1087 0.1085 0.0554 0.0554 0.0251 0.0333
free energy = -0.603898194623E+02 energy without entropy= -0.593667914655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4418828E+00 (-0.6846654E-01)
number of electron 87.9999894 magnetization
augmentation part 2.3337441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
0.5890 0.5890 0.2121 0.1715 0.1715 0.1130 0.1130 0.0766 0.0418 0.0253
0.0339
free energy = -0.599479366704E+02 energy without entropy= -0.589614930732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5801910E+00 (-0.2837191E+00)
number of electron 87.9999890 magnetization
augmentation part 2.0276772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1919
0.6257 0.6257 0.2171 0.1978 0.1978 0.1124 0.1124 0.0717 0.0516 0.0378
0.0254 0.0274
free energy = -0.593677456903E+02 energy without entropy= -0.587126107580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1278744E+01 (-0.3445803E+00)
number of electron 87.9999903 magnetization
augmentation part 2.1755208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
0.6866 0.6866 0.2749 0.1942 0.1942 0.1188 0.1188 0.0763 0.0646 0.0460
0.0253 0.0362 0.0302
free energy = -0.580890012999E+02 energy without entropy= -0.571772863255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1020271E+01 (-0.3499754E+00)
number of electron 87.9999884 magnetization
augmentation part 1.9749244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2052
0.7506 0.7506 0.2601 0.2601 0.2292 0.1331 0.1137 0.1137 0.0675 0.0675
0.0410 0.0335 0.0254 0.0260
free energy = -0.570687306318E+02 energy without entropy= -0.561560679617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9952375E+00 (-0.1641881E+00)
number of electron 87.9999893 magnetization
augmentation part 2.1473291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2278
0.8929 0.8929 0.3573 0.3573 0.1885 0.1885 0.1109 0.1109 0.0730 0.0730
0.0432 0.0432 0.0322 0.0253 0.0273
free energy = -0.560734931296E+02 energy without entropy= -0.554728270818E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4191321E+00 (-0.1685595E+00)
number of electron 87.9999961 magnetization
augmentation part 0.8888542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
0.7995 0.7995 0.3874 0.3874 0.1932 0.1932 0.1119 0.1119 0.0782 0.0782
0.0480 0.0480 0.0417 0.0315 0.0253 0.0269
free energy = -0.564926252185E+02 energy without entropy= -0.555610348832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 18) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.9109362E+00 (-0.4792786E+00)
number of electron 87.9999923 magnetization
augmentation part 1.4669218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2054
0.8207 0.8207 0.4014 0.4014 0.1881 0.1881 0.1143 0.1143 0.0866 0.0866
0.0570 0.0441 0.0416 0.0416 0.0323 0.0253 0.0271
free energy = -0.555816890304E+02 energy without entropy= -0.546875131812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3729872E+00 (-0.1474140E+00)
number of electron 87.9999917 magnetization
augmentation part 1.7749161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
0.8393 0.8393 0.4219 0.4219 0.2300 0.1430 0.1430 0.1159 0.1159 0.0779
0.0640 0.0640 0.0403 0.0403 0.0384 0.0316 0.0253 0.0271
free energy = -0.552087018561E+02 energy without entropy= -0.539957936277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3605472E+00 (-0.1360466E+00)
number of electron 87.9999915 magnetization
augmentation part 1.9884222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2211
0.9300 0.9300 0.4963 0.4963 0.3002 0.1702 0.1702 0.1142 0.1142 0.0819
0.0724 0.0724 0.0505 0.0391 0.0391 0.0393 0.0324 0.0253 0.0271
free energy = -0.548481546721E+02 energy without entropy= -0.537266119559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5118574E+00 (-0.1607588E+00)
number of electron 87.9999980 magnetization
augmentation part 1.1280983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2269
0.9676 0.9676 0.5672 0.5672 0.3413 0.1849 0.1849 0.1142 0.1142 0.0935
0.0701 0.0701 0.0479 0.0479 0.0413 0.0413 0.0253 0.0271 0.0329 0.0317
free energy = -0.553600120595E+02 energy without entropy= -0.545211885138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6973293E+00 (-0.4741696E+00)
number of electron 87.9999909 magnetization
augmentation part 2.3927539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2249
0.9993 0.9993 0.5700 0.5700 0.3453 0.1812 0.1812 0.1137 0.1137 0.1180
0.0849 0.0849 0.0563 0.0530 0.0530 0.0394 0.0394 0.0253 0.0271 0.0326
0.0349
free energy = -0.546626827338E+02 energy without entropy= -0.537875140728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 23) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7075806E-01 (-0.2663951E+00)
number of electron 87.9999945 magnetization
augmentation part 2.0348415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2155
0.9822 0.9822 0.5460 0.5460 0.3464 0.1781 0.1781 0.1234 0.1234 0.1106
0.1106 0.0867 0.0684 0.0684 0.0458 0.0458 0.0408 0.0408 0.0253 0.0271
0.0326 0.0326
free energy = -0.547334407938E+02 energy without entropy= -0.538854443469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3401385E+00 (-0.8229512E-01)
number of electron 87.9999931 magnetization
augmentation part 2.0969905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
0.9766 0.9766 0.5199 0.5199 0.3471 0.1762 0.1762 0.1548 0.1548 0.1145
0.1145 0.0854 0.0758 0.0758 0.0569 0.0474 0.0474 0.0396 0.0396 0.0253
0.0271 0.0338 0.0327
free energy = -0.543933023291E+02 energy without entropy= -0.534028993618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7772380E-01 (-0.5821821E-01)
number of electron 87.9999953 magnetization
augmentation part 1.7800776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2056
0.9749 0.9749 0.5215 0.5215 0.3466 0.1805 0.1805 0.1789 0.1789 0.1143
0.1143 0.0862 0.0803 0.0803 0.0544 0.0544 0.0472 0.0472 0.0404 0.0404
0.0253 0.0271 0.0328 0.0328
free energy = -0.544710261254E+02 energy without entropy= -0.533871410662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1680877E+00 (-0.7894324E-01)
number of electron 87.9999925 magnetization
augmentation part 2.0305555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2262
1.0198 1.0198 0.6132 0.6132 0.3814 0.3814 0.2805 0.1792 0.1792 0.1133
0.1133 0.0960 0.0960 0.0825 0.0641 0.0641 0.0641 0.0471 0.0471 0.0402
0.0402 0.0253 0.0271 0.0329 0.0329
free energy = -0.543029384267E+02 energy without entropy= -0.532216501861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7228478E+00 (-0.2363077E+00)
number of electron 87.9999985 magnetization
augmentation part 0.9786214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
1.0637 1.0637 0.8365 0.8365 0.4243 0.4243 0.2016 0.2016 0.1852 0.1581
0.1137 0.1137 0.0928 0.0928 0.0734 0.0734 0.0639 0.0489 0.0489 0.0471
0.0403 0.0403 0.0253 0.0271 0.0329 0.0329
free energy = -0.550257861842E+02 energy without entropy= -0.538069502561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 28) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1300727E-01 (-0.1524094E+00)
number of electron 87.9999993 magnetization
augmentation part 0.8788870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2481
1.1482 1.1482 0.8280 0.8280 0.4452 0.4452 0.2340 0.2100 0.2100 0.1138
0.1138 0.1259 0.1259 0.0877 0.0877 0.0663 0.0663 0.0675 0.0487 0.0487
0.0501 0.0403 0.0403 0.0253 0.0271 0.0329 0.0329
free energy = -0.550387934509E+02 energy without entropy= -0.539327634846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6397092E+00 (-0.9192366E-01)
number of electron 87.9999977 magnetization
augmentation part 1.3657168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2420
1.1526 1.1526 0.8288 0.8288 0.4470 0.4470 0.2418 0.2103 0.2103 0.1138
0.1138 0.1258 0.1258 0.0990 0.0747 0.0747 0.0626 0.0626 0.0635 0.0485
0.0485 0.0459 0.0403 0.0403 0.0253 0.0271 0.0329 0.0329
free energy = -0.556785026768E+02 energy without entropy= -0.545784285343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2996483E-01 (-0.1347344E-01)
number of electron 87.9999975 magnetization
augmentation part 1.4004087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
1.1961 1.1961 0.8461 0.8461 0.4340 0.4340 0.2556 0.1940 0.1940 0.1719
0.1719 0.1356 0.1137 0.1137 0.0963 0.0963 0.0717 0.0717 0.0667 0.0667
0.0487 0.0487 0.0482 0.0403 0.0403 0.0253 0.0271 0.0329 0.0329
free energy = -0.556485378480E+02 energy without entropy= -0.545636842257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2820049E+00 (-0.5078757E-01)
number of electron 87.9999973 magnetization
augmentation part 1.2405377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2577
1.3181 1.3181 0.8551 0.8551 0.4567 0.4567 0.3105 0.3105 0.2091 0.2091
0.1567 0.1567 0.1137 0.1137 0.0935 0.0935 0.0941 0.0692 0.0692 0.0638
0.0638 0.0487 0.0487 0.0476 0.0403 0.0403 0.0253 0.0271 0.0329 0.0329
free energy = -0.553665329379E+02 energy without entropy= -0.542237503742E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4495620E+00 (-0.9401012E-01)
number of electron 87.9999985 magnetization
augmentation part 0.9514647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2550
1.3237 1.3237 0.8627 0.8627 0.4763 0.4763 0.3433 0.3433 0.2087 0.2087
0.1580 0.1580 0.1137 0.1137 0.0948 0.0948 0.0917 0.0686 0.0686 0.0641
0.0641 0.0486 0.0486 0.0253 0.0473 0.0271 0.0403 0.0403 0.0329 0.0329
0.0408
free energy = -0.558160948880E+02 energy without entropy= -0.545163069741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1956111E-01 (-0.3038003E-01)
number of electron 87.9999999 magnetization
augmentation part 0.8157730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.3267 1.3267 0.8682 0.8682 0.4913 0.4913 0.3544 0.3544 0.2096 0.2096
0.1618 0.1618 0.1137 0.1137 0.0932 0.0932 0.0912 0.0637 0.0637 0.0693
0.0693 0.0631 0.0631 0.0487 0.0487 0.0476 0.0403 0.0403 0.0253 0.0271
0.0329 0.0329
free energy = -0.558356559937E+02 energy without entropy= -0.544887894075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4262186E+00 (-0.9877663E-02)
number of electron 88.0000003 magnetization
augmentation part 0.8505115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
1.3993 1.3993 0.9203 0.9203 0.5759 0.5759 0.4226 0.4226 0.2600 0.2069
0.2069 0.1138 0.1138 0.1317 0.1317 0.1172 0.1172 0.0875 0.0875 0.0696
0.0696 0.0666 0.0602 0.0602 0.0487 0.0487 0.0477 0.0403 0.0403 0.0253
0.0271 0.0329 0.0329
free energy = -0.554094373543E+02 energy without entropy= -0.541101495029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5466997E+00 (-0.9725773E-01)
number of electron 87.9999975 magnetization
augmentation part 1.0585840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2721
1.4604 1.4604 0.9416 0.9416 0.5666 0.5666 0.4574 0.4574 0.2555 0.2160
0.2160 0.1673 0.1673 0.1138 0.1138 0.1113 0.1113 0.0969 0.0835 0.0835
0.0704 0.0704 0.0623 0.0623 0.0487 0.0487 0.0253 0.0271 0.0329 0.0329
0.0403 0.0403 0.0476 0.0548
free energy = -0.548627376933E+02 energy without entropy= -0.536310196317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 36) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5331760E-01 (-0.3958044E-01)
number of electron 87.9999969 magnetization
augmentation part 1.1227983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
1.4766 1.4766 0.9485 0.9485 0.5833 0.5833 0.4530 0.4530 0.2611 0.2258
0.2258 0.1909 0.1909 0.1138 0.1138 0.1149 0.1149 0.1004 0.0837 0.0837
0.0704 0.0704 0.0716 0.0639 0.0639 0.0487 0.0487 0.0253 0.0271 0.0329
0.0329 0.0403 0.0403 0.0477 0.0551
free energy = -0.548094200974E+02 energy without entropy= -0.535659212682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1735614E+00 (-0.2053425E-01)
number of electron 87.9999974 magnetization
augmentation part 1.1355328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
1.4706 1.4706 0.9508 0.9508 0.6008 0.6008 0.4399 0.4399 0.3067 0.2231
0.2231 0.1749 0.1749 0.1138 0.1138 0.1173 0.1173 0.0931 0.0931 0.0941
0.0782 0.0782 0.0701 0.0701 0.0615 0.0615 0.0487 0.0487 0.0253 0.0271
0.0329 0.0329 0.0403 0.0403 0.0476 0.0535
free energy = -0.546358586578E+02 energy without entropy= -0.533761084951E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1331747E+00 (-0.1100485E-01)
number of electron 87.9999968 magnetization
augmentation part 1.2592778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
1.4703 1.4703 0.9508 0.9508 0.6001 0.6001 0.4398 0.4398 0.3042 0.2231
0.2231 0.1746 0.1746 0.1138 0.1138 0.1161 0.1161 0.0927 0.0927 0.0942
0.0781 0.0781 0.0701 0.0701 0.0070 0.0614 0.0614 0.0487 0.0487 0.0253
0.0271 0.0329 0.0329 0.0403 0.0403 0.0533 0.0476
free energy = -0.545026839828E+02 energy without entropy= -0.531945292115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 39) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3964787E-01 (-0.5225949E-03)
number of electron 87.9999969 magnetization
augmentation part 1.2332793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2647
1.4838 1.4838 0.9577 0.9577 0.5902 0.5902 0.4298 0.4298 0.2795 0.2500
0.2500 0.2188 0.2188 0.1748 0.1748 0.1138 0.1138 0.1185 0.1185 0.0929
0.0929 0.0900 0.0821 0.0821 0.0704 0.0704 0.0619 0.0619 0.0487 0.0487
0.0253 0.0271 0.0329 0.0329 0.0403 0.0403 0.0477 0.0546
free energy = -0.545423318542E+02 energy without entropy= -0.532390129133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1533867E+00 (-0.7222491E-02)
number of electron 87.9999963 magnetization
augmentation part 1.3264382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2774
1.9082 1.1941 0.9698 0.9698 0.5431 0.5431 0.5086 0.5086 0.4449 0.4449
0.2597 0.2206 0.2206 0.2002 0.2002 0.1138 0.1138 0.1208 0.1208 0.1041
0.1041 0.0902 0.0902 0.0834 0.0765 0.0705 0.0705 0.0619 0.0619 0.0487
0.0487 0.0253 0.0271 0.0329 0.0329 0.0403 0.0403 0.0477 0.0547
free energy = -0.543889451377E+02 energy without entropy= -0.530490107954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2893956E+00 (-0.3231324E-01)
number of electron 87.9999976 magnetization
augmentation part 1.1324310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
2.0220 1.1592 0.9810 0.9810 0.6257 0.6257 0.6267 0.6267 0.4504 0.4504
0.3589 0.2187 0.2187 0.1933 0.1933 0.1421 0.1138 0.1138 0.1236 0.1236
0.1089 0.1089 0.0868 0.0868 0.0704 0.0704 0.0746 0.0746 0.0253 0.0271
0.0487 0.0487 0.0329 0.0329 0.0403 0.0403 0.0618 0.0618 0.0477 0.0546
free energy = -0.546783406932E+02 energy without entropy= -0.533693628793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3112933E+00 (-0.2310226E-01)
number of electron 87.9999968 magnetization
augmentation part 1.2925790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2818
2.0219 1.1591 0.9811 0.9811 0.6242 0.6242 0.6265 0.6265 0.4501 0.4501
0.3591 0.2187 0.2187 0.1932 0.1932 0.1429 0.1138 0.1138 0.1236 0.1236
0.1088 0.1088 0.0042 0.0868 0.0868 0.0704 0.0704 0.0746 0.0746 0.0618
0.0618 0.0487 0.0487 0.0253 0.0271 0.0329 0.0329 0.0403 0.0403 0.0477
0.0546
free energy = -0.543670473925E+02 energy without entropy= -0.529906985565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2407666E-01 (-0.1517753E-02)
number of electron 87.9999968 magnetization
augmentation part 1.2866935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2819
2.0294 1.1508 0.9829 0.9829 0.6420 0.6420 0.6193 0.6193 0.4426 0.4426
0.3509 0.2187 0.2187 0.1921 0.1921 0.1446 0.1446 0.1473 0.1138 0.1138
0.1231 0.1231 0.1082 0.1082 0.0870 0.0870 0.0749 0.0749 0.0704 0.0704
0.0618 0.0618 0.0253 0.0487 0.0487 0.0271 0.0329 0.0329 0.0403 0.0403
0.0477 0.0547
free energy = -0.543911240542E+02 energy without entropy= -0.530114711105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9271732E-02 (-0.1697545E-02)
number of electron 87.9999967 magnetization
augmentation part 1.3006951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2891
2.0717 1.1442 1.0015 1.0015 0.7235 0.7235 0.6304 0.6304 0.4472 0.4472
0.3694 0.2022 0.2198 0.2198 0.1953 0.1953 0.1912 0.1912 0.1487 0.1138
0.1138 0.1225 0.1225 0.1083 0.1083 0.0871 0.0871 0.0751 0.0751 0.0704
0.0704 0.0253 0.0271 0.0487 0.0487 0.0329 0.0329 0.0403 0.0403 0.0618
0.0618 0.0477 0.0547
free energy = -0.543818523224E+02 energy without entropy= -0.530011698620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 45) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8942384E-02 (-0.1183552E-02)
number of electron 87.9999967 magnetization
augmentation part 1.3043762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
2.0853 1.1412 1.0317 1.0317 0.7879 0.7879 0.5791 0.5791 0.4272 0.4272
0.3338 0.3666 0.3052 0.3052 0.2181 0.2181 0.1872 0.1872 0.1503 0.1503
0.1138 0.1138 0.1228 0.1228 0.1083 0.1083 0.0871 0.0871 0.0751 0.0751
0.0704 0.0704 0.0253 0.0271 0.0487 0.0487 0.0329 0.0329 0.0403 0.0403
0.0618 0.0618 0.0477 0.0547
free energy = -0.543729099382E+02 energy without entropy= -0.529918028084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1187373E-01 (-0.1235054E-02)
number of electron 87.9999966 magnetization
augmentation part 1.3098063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
2.2534 0.8461 0.8461 0.8519 0.8519 0.6612 0.6612 0.4311 0.4784 0.4784
0.3773 0.3773 0.2374 0.2011 0.2011 0.1573 0.1269 0.1269 0.0088 0.0908
0.0908 0.0901 0.0901 0.0175 0.0219 0.0356 0.0356 0.0602 0.0602 0.0297
0.0317 0.0381 0.0381 0.0717 0.0717 0.0674 0.0449 0.0539 0.0539 0.0542
free energy = -0.543610362108E+02 energy without entropy= -0.529709917690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2984096E+00 (-0.7669497E-01)
number of electron 87.9999955 magnetization
augmentation part 1.6146847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
2.2561 0.8776 0.8776 0.8521 0.8521 0.6593 0.6593 0.4449 0.4930 0.4930
0.3827 0.3827 0.2377 0.2045 0.2045 0.1574 0.1113 0.1113 0.1009 0.1009
0.0142 0.0142 0.0870 0.0852 0.0745 0.0745 0.0192 0.0470 0.0470 0.0729
0.0659 0.0659 0.0670 0.0320 0.0320 0.0350 0.0350 0.0541 0.0473 0.0473
0.0452
free energy = -0.540626266240E+02 energy without entropy= -0.527056944282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 48) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6594850E-01 (-0.2029989E-01)
number of electron 87.9999958 magnetization
augmentation part 1.5699204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
2.2658 1.0677 1.0677 0.8353 0.8353 0.6593 0.6593 0.4453 0.5469 0.5469
0.3956 0.3956 0.2769 0.2769 0.2938 0.1795 0.1795 0.1584 0.1298 0.1298
0.0967 0.0967 0.0108 0.0856 0.0856 0.0161 0.0211 0.0406 0.0406 0.0611
0.0611 0.0721 0.0721 0.0670 0.0310 0.0310 0.0367 0.0367 0.0448 0.0520
0.0520 0.0540
free energy = -0.541285751228E+02 energy without entropy= -0.527620833847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3447144E-01 (-0.1882022E-01)
number of electron 87.9999957 magnetization
augmentation part 1.5902307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3144
2.3726 1.0626 1.0626 0.8815 0.8815 0.6488 0.6488 0.6605 0.6605 0.4857
0.5165 0.5165 0.3267 0.3267 0.2475 0.2475 0.1903 0.1903 0.1557 0.1386
0.1386 0.0105 0.0916 0.0916 0.0885 0.0885 0.0162 0.0214 0.0374 0.0374
0.0723 0.0723 0.0615 0.0615 0.0675 0.0307 0.0307 0.0373 0.0373 0.0448
0.0520 0.0520 0.0541
free energy = -0.541630465659E+02 energy without entropy= -0.528211577630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 50) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1064185E-01 (-0.7780698E-01)
number of electron 87.9999934 magnetization
augmentation part 1.8440516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
2.3683 0.9876 0.9876 0.8624 0.8624 0.5345 0.7055 0.7055 0.5917 0.5917
0.5110 0.5110 0.3276 0.3276 0.2708 0.2708 0.1788 0.1788 0.2112 0.1649
0.1438 0.1338 0.0104 0.0128 0.0897 0.0897 0.0909 0.0909 0.0249 0.0249
0.0396 0.0396 0.0726 0.0726 0.0676 0.0598 0.0598 0.0514 0.0514 0.0554
0.0366 0.0366 0.0348 0.0439
free energy = -0.541736884150E+02 energy without entropy= -0.529064996282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 51) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1014397E-01 (-0.2272447E-01)
number of electron 87.9999934 magnetization
augmentation part 1.8580804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2469
2.1564 0.9718 0.6529 0.6529 0.4447 0.3673 0.3673 0.4052 0.4052 0.3875
0.3875 0.1669 0.1669 0.2656 0.2377 0.2377 0.1574 0.1574 0.1306 0.1306
0.0962 0.0962 0.0889 0.0117 0.0140 0.0140 0.0230 0.0330 0.0330 0.0371
0.0371 0.0317 0.0771 0.0771 0.0495 0.0522 0.0588 0.0588 0.0678 0.0678
free energy = -0.541838323846E+02 energy without entropy= -0.528890103712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 52) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2541641E+00 (-0.1064974E+00)
number of electron 87.9999913 magnetization
augmentation part 2.1110149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2609
2.1504 0.5416 0.5416 0.6333 0.6333 0.6644 0.6644 0.5963 0.5963 0.3590
0.3330 0.3330 0.2148 0.2148 0.2400 0.2400 0.2436 0.1467 0.1467 0.1428
0.0963 0.0963 0.0118 0.0139 0.0139 0.0849 0.0167 0.0275 0.0275 0.0315
0.0372 0.0372 0.0745 0.0745 0.0501 0.0535 0.0535 0.0709 0.0654 0.0612
0.0612
free energy = -0.544379965191E+02 energy without entropy= -0.533088519004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 53) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1124721E+00 (-0.3014842E-01)
number of electron 87.9999919 magnetization
augmentation part 2.0564509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
2.1418 0.8829 0.8829 0.6914 0.6914 0.5429 0.5429 0.6217 0.3282 0.3658
0.3658 0.3216 0.3216 0.2125 0.2125 0.2594 0.2594 0.2490 0.1423 0.1080
0.1080 0.0990 0.0916 0.0916 0.0119 0.0119 0.0306 0.0306 0.0162 0.0239
0.0758 0.0758 0.0309 0.0319 0.0437 0.0437 0.0706 0.0524 0.0524 0.0656
0.0598 0.0598
free energy = -0.543255244110E+02 energy without entropy= -0.531446266556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 54) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.8767263E-01 (-0.1991280E-01)
number of electron 87.9999929 magnetization
augmentation part 1.9228218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2835
2.0969 1.1686 1.1686 0.5306 0.5306 0.6072 0.6072 0.5904 0.3790 0.4447
0.4447 0.3810 0.3810 0.2822 0.2822 0.1977 0.1977 0.2255 0.1974 0.1459
0.1459 0.1436 0.0978 0.0903 0.0790 0.0701 0.0701 0.0117 0.0117 0.0744
0.0157 0.0288 0.0288 0.0233 0.0658 0.0606 0.0606 0.0526 0.0526 0.0429
0.0429 0.0312 0.0317
free energy = -0.542378517800E+02 energy without entropy= -0.529517676299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3216299E-02 (-0.2039930E-01)
number of electron 87.9999943 magnetization
augmentation part 1.7688138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2902
2.2304 1.1207 1.1207 0.7322 0.7322 0.5259 0.5259 0.3614 0.4774 0.4774
0.5007 0.3979 0.3979 0.3321 0.3321 0.1985 0.1985 0.2421 0.2193 0.2193
0.1218 0.1218 0.1384 0.0953 0.0120 0.0120 0.0156 0.0240 0.0281 0.0281
0.0840 0.0860 0.0312 0.0330 0.0418 0.0418 0.0700 0.0700 0.0709 0.0709
0.0526 0.0526 0.0619 0.0604
free energy = -0.542410680788E+02 energy without entropy= -0.528886492660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 56) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1077174E-01 (-0.1065893E-01)
number of electron 87.9999934 magnetization
augmentation part 1.8796486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
1.6376 0.7297 0.8743 0.8743 0.6710 0.6710 0.6962 0.3373 0.3373 0.3839
0.3839 0.3223 0.3223 0.2335 0.2335 0.0556 0.0556 0.1580 0.1392 0.1095
0.0933 0.0933 0.0118 0.0118 0.0128 0.0148 0.0867 0.0847 0.0779 0.0752
0.0628 0.0628 0.0243 0.0417 0.0417 0.0320 0.0356 0.0482 0.0589 0.0581
free energy = -0.542302963359E+02 energy without entropy= -0.529274976339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 57) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5282742E-02 (-0.9634988E-02)
number of electron 87.9999936 magnetization
augmentation part 1.8809114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2652
1.7814 0.8509 0.8858 0.8858 0.7812 0.6351 0.6351 0.3567 0.3567 0.4330
0.4330 0.3186 0.3186 0.2165 0.2165 0.2209 0.0728 0.0728 0.1566 0.1043
0.1043 0.1030 0.1030 0.0880 0.0164 0.0164 0.0122 0.0149 0.0764 0.0764
0.0756 0.0609 0.0609 0.0588 0.0470 0.0470 0.0497 0.0272 0.0325 0.0358
0.0358
free energy = -0.542355790777E+02 energy without entropy= -0.528933098501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 58) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4588796E-02 (-0.2298321E-02)
number of electron 87.9999934 magnetization
augmentation part 1.8956786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
1.9889 1.1287 1.0723 1.0723 0.6152 0.6152 0.5014 0.5014 0.3106 0.3106
0.4044 0.4044 0.3477 0.3477 0.2368 0.2368 0.0915 0.0915 0.1649 0.1165
0.1127 0.0889 0.0889 0.0157 0.0157 0.0122 0.0150 0.0897 0.0594 0.0594
0.0769 0.0769 0.0751 0.0269 0.0320 0.0390 0.0390 0.0359 0.0557 0.0557
0.0590 0.0539
free energy = -0.542309902817E+02 energy without entropy= -0.528912645788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 59) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1094149E-01 (-0.1067654E-02)
number of electron 87.9999932 magnetization
augmentation part 1.9183873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
2.3015 0.9911 0.9911 0.6806 0.6806 0.6228 0.6228 0.3697 0.5135 0.4285
0.4285 0.3880 0.3880 0.2693 0.2693 0.3260 0.2416 0.2416 0.1735 0.1218
0.1059 0.0894 0.0894 0.0892 0.0564 0.0564 0.0767 0.0767 0.0735 0.0110
0.0110 0.0149 0.0149 0.0239 0.0339 0.0339 0.0292 0.0348 0.0628 0.0580
0.0516 0.0516 0.0466
free energy = -0.542419317728E+02 energy without entropy= -0.529159617953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 60) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5211052E-02 (-0.5095967E-03)
number of electron 87.9999932 magnetization
augmentation part 1.9168163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3029
2.2983 1.0772 1.0772 0.8131 0.8131 0.6753 0.6753 0.4099 0.5480 0.4662
0.4662 0.3332 0.3332 0.4136 0.3516 0.3516 0.2566 0.2566 0.1821 0.1821
0.1229 0.0693 0.0693 0.1010 0.0961 0.0961 0.0119 0.0154 0.0154 0.0150
0.0788 0.0788 0.0362 0.0362 0.0292 0.0292 0.0348 0.0471 0.0471 0.0518
0.0699 0.0699 0.0613 0.0641
free energy = -0.542471428249E+02 energy without entropy= -0.529158680191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 61) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4158274E-03 (-0.7844882E-03)
number of electron 87.9999933 magnetization
augmentation part 1.9051375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2652
1.5736 1.1458 1.1458 0.7019 0.7019 0.5826 0.3163 0.4800 0.4800 0.3646
0.3646 0.2345 0.2345 0.2817 0.2606 0.2606 0.1596 0.1596 0.1199 0.0986
0.0986 0.0050 0.0109 0.0144 0.0195 0.0195 0.0410 0.0410 0.0482 0.0482
0.0820 0.0371 0.0503 0.0503 0.0744 0.0697 0.0534 0.0534 0.0629 0.0629
free energy = -0.542467269975E+02 energy without entropy= -0.529107570995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 62) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3406706E-02 (-0.1312341E-02)
number of electron 87.9999936 magnetization
augmentation part 1.8752917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2794
1.6513 1.0409 1.0409 0.8544 0.6973 0.6973 0.6179 0.6179 0.4597 0.4597
0.3651 0.3385 0.3385 0.3105 0.2313 0.1601 0.1601 0.1814 0.1304 0.0942
0.0942 0.0051 0.0569 0.0569 0.0100 0.0143 0.0188 0.0188 0.0313 0.0313
0.0429 0.0429 0.0386 0.0857 0.0758 0.0758 0.0546 0.0546 0.0633 0.0633
0.0745
free energy = -0.542501337032E+02 energy without entropy= -0.528946358374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 63) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2005614E-02 (-0.4321199E-03)
number of electron 87.9999936 magnetization
augmentation part 1.8788824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.6511 1.0953 1.0953 0.7469 0.7469 0.6172 0.6172 0.4899 0.4899 0.3769
0.3769 0.3579 0.3079 0.2479 0.2479 0.1284 0.1284 0.2004 0.1448 0.0239
0.1150 0.1150 0.0965 0.0072 0.0072 0.0090 0.0143 0.0499 0.0499 0.0264
0.0264 0.0839 0.0390 0.0390 0.0734 0.0734 0.0746 0.0427 0.0543 0.0543
0.0613 0.0613
free energy = -0.542481280889E+02 energy without entropy= -0.528907915575E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 64) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3780723E-02 (-0.2631402E-03)
number of electron 87.9999936 magnetization
augmentation part 1.8678569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2753
1.7554 1.0043 1.0043 0.4622 0.4622 0.7267 0.5636 0.5636 0.5299 0.5299
0.5212 0.3692 0.3692 0.3577 0.3152 0.2351 0.2351 0.2595 0.1703 0.1703
0.1097 0.1097 0.1060 0.0047 0.0144 0.0144 0.0111 0.0465 0.0465 0.0835
0.0835 0.0231 0.0305 0.0375 0.0375 0.0559 0.0559 0.0458 0.0588 0.0588
0.0585 0.0697 0.0721
free energy = -0.542443473658E+02 energy without entropy= -0.528802390235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 65) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2863398E-02 (-0.4238084E-03)
number of electron 87.9999937 magnetization
augmentation part 1.8570381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2939
1.7448 1.1991 1.1991 0.6283 0.6283 0.7003 0.7003 0.7279 0.5380 0.5380
0.5687 0.3838 0.3838 0.3457 0.3114 0.1633 0.1633 0.2647 0.2267 0.1807
0.1437 0.1121 0.1121 0.0941 0.0029 0.0805 0.0792 0.0710 0.0710 0.0102
0.0147 0.0147 0.0248 0.0248 0.0501 0.0501 0.0339 0.0339 0.0311 0.0660
0.0482 0.0482 0.0592 0.0579
free energy = -0.542414839682E+02 energy without entropy= -0.528747579192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 66) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1725390E-02 (-0.2414583E-03)
number of electron 87.9999937 magnetization
augmentation part 1.8564919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2720
1.3903 1.3903 0.8911 0.8911 0.7281 0.7281 0.4979 0.4979 0.3262 0.3262
0.3541 0.3541 0.3116 0.3116 0.2507 0.2232 0.1525 0.1099 0.1099 0.1125
0.0651 0.0651 0.0926 0.0067 0.0136 0.0136 0.0120 0.0259 0.0279 0.0279
0.0764 0.0764 0.0726 0.0393 0.0409 0.0477 0.0477 0.0614 0.0557 0.0557
free energy = -0.542397585783E+02 energy without entropy= -0.528725974187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 67) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1712248E-04 (-0.8388541E-03)
number of electron 87.9999935 magnetization
augmentation part 1.8662098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2849
1.8988 1.0509 1.0509 0.8068 0.8068 0.7070 0.7070 0.6093 0.3000 0.3000
0.3718 0.3718 0.3527 0.3527 0.2432 0.2152 0.1955 0.1299 0.1299 0.1059
0.0736 0.0736 0.0876 0.0778 0.0778 0.0069 0.0731 0.0102 0.0129 0.0164
0.0283 0.0283 0.0259 0.0326 0.0384 0.0384 0.0638 0.0513 0.0513 0.0542
0.0542
free energy = -0.542397757007E+02 energy without entropy= -0.528874082830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 68) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4425354E-02 (-0.1170667E-02)
number of electron 87.9999938 magnetization
augmentation part 1.8342936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
1.9279 1.0962 1.0962 1.0525 1.0525 0.6429 0.6429 0.6344 0.3710 0.3710
0.3893 0.3893 0.3668 0.2670 0.2670 0.2163 0.2163 0.1555 0.1555 0.0676
0.0676 0.1001 0.1001 0.1020 0.0075 0.0114 0.0114 0.0144 0.0817 0.0738
0.0669 0.0669 0.0254 0.0270 0.0312 0.0630 0.0502 0.0502 0.0558 0.0518
0.0367 0.0418
free energy = -0.542442010543E+02 energy without entropy= -0.528735489723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 69) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4256488E-02 (-0.3847511E-03)
number of electron 87.9999941 magnetization
augmentation part 1.8093208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.9259 1.2744 1.2744 1.0467 0.9989 0.9989 0.5068 0.5068 0.5090 0.5090
0.3411 0.3411 0.3740 0.3251 0.3251 0.3437 0.2357 0.2357 0.1969 0.1409
0.1055 0.1045 0.1045 0.0745 0.0745 0.0805 0.0066 0.0122 0.0122 0.0147
0.0236 0.0266 0.0266 0.0715 0.0715 0.0655 0.0614 0.0463 0.0463 0.0370
0.0523 0.0492 0.0428
free energy = -0.542484575428E+02 energy without entropy= -0.528708301161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 70) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1674773E-03 (-0.1279547E-02)
number of electron 87.9999937 magnetization
augmentation part 1.8449598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3337
1.8757 1.0341 1.0341 1.2108 1.2108 1.0964 1.0964 0.4995 0.4995 0.5356
0.4797 0.4797 0.3867 0.3593 0.3593 0.3149 0.2740 0.2740 0.1974 0.1512
0.1077 0.1077 0.1053 0.0830 0.0830 0.0975 0.0807 0.0065 0.0124 0.0124
0.0140 0.0245 0.0245 0.0254 0.0742 0.0387 0.0387 0.0491 0.0491 0.0660
0.0552 0.0552 0.0523 0.0492
free energy = -0.542486250202E+02 energy without entropy= -0.528878544416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 71) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1450434E-02 (-0.1199501E-03)
number of electron 87.9999937 magnetization
augmentation part 1.8465333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
2.0543 1.2933 0.9189 0.9189 0.7574 0.7574 0.4711 0.4711 0.4427 0.3820
0.3157 0.3157 0.2674 0.2381 0.2381 0.1848 0.1848 0.1731 0.1339 0.1043
0.1043 0.0736 0.0736 0.0769 0.0769 0.0063 0.0115 0.0150 0.0150 0.0234
0.0245 0.0660 0.0320 0.0410 0.0410 0.0462 0.0462 0.0513 0.0558 0.0561
free energy = -0.542500754542E+02 energy without entropy= -0.528860521874E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 72) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2039491E-04 (-0.8624831E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8461958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
2.0341 1.5399 1.0601 0.9351 0.9351 0.6585 0.4827 0.4827 0.4396 0.3934
0.3456 0.3456 0.2774 0.2774 0.2509 0.2509 0.1795 0.1795 0.1342 0.1067
0.1047 0.0715 0.0715 0.0897 0.0065 0.0115 0.0140 0.0140 0.0757 0.0757
0.0246 0.0246 0.0313 0.0399 0.0399 0.0489 0.0489 0.0571 0.0559 0.0481
0.0514
free energy = -0.542500550593E+02 energy without entropy= -0.528888308946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 73) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1393524E-02 (-0.9412367E-04)
number of electron 87.9999938 magnetization
augmentation part 1.8423028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3056
2.0220 1.7558 0.9814 0.9679 0.9679 0.6166 0.6166 0.3969 0.3969 0.4305
0.4305 0.3897 0.3379 0.2688 0.2193 0.2193 0.1918 0.1918 0.1705 0.1705
0.1071 0.1009 0.0723 0.0723 0.0839 0.0756 0.0756 0.0073 0.0120 0.0137
0.0137 0.0247 0.0247 0.0339 0.0339 0.0433 0.0433 0.0407 0.0571 0.0526
0.0526 0.0513
free energy = -0.542514485831E+02 energy without entropy= -0.528858471134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 74) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.8396741E-03 (-0.7219426E-04)
number of electron 87.9999938 magnetization
augmentation part 1.8426844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3039
2.1232 1.6917 1.0188 0.9908 0.9908 0.6063 0.6063 0.3892 0.3892 0.4154
0.4154 0.3727 0.3727 0.1217 0.3292 0.1516 0.1516 0.1945 0.1945 0.1849
0.1686 0.1686 0.0808 0.0808 0.1009 0.0952 0.0810 0.0026 0.0115 0.0135
0.0135 0.0752 0.0243 0.0243 0.0309 0.0377 0.0377 0.0463 0.0463 0.0571
0.0571 0.0519 0.0519
free energy = -0.542522882573E+02 energy without entropy= -0.528859832977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 75) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.9678588E-03 (-0.6704176E-04)
number of electron 87.9999938 magnetization
augmentation part 1.8440899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
2.1506 1.6427 0.9933 0.9933 0.9761 0.5996 0.5996 0.4064 0.4064 0.4630
0.4630 0.3782 0.3782 0.3910 0.3345 0.2186 0.2186 0.2185 0.2185 0.1896
0.1743 0.1743 0.0867 0.0867 0.1009 0.0099 0.0099 0.0887 0.0728 0.0728
0.0114 0.0143 0.0143 0.0219 0.0219 0.0293 0.0441 0.0441 0.0409 0.0409
0.0598 0.0556 0.0528 0.0528
free energy = -0.542532561160E+02 energy without entropy= -0.528870713658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 76) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4482245E-03 (-0.6445333E-04)
number of electron 87.9999938 magnetization
augmentation part 1.8440436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2788
1.0146 1.0146 1.0506 1.0506 0.7158 0.7158 0.7544 0.5333 0.5333 0.3368
0.3368 0.3569 0.3569 0.2838 0.2838 0.2084 0.2084 0.2142 0.1199 0.1124
0.0918 0.0918 0.0930 0.0792 0.0554 0.0554 0.0111 0.0111 0.0140 0.0180
0.0228 0.0228 0.0393 0.0393 0.0624 0.0624 0.0384 0.0447 0.0447 0.0522
free energy = -0.542537043406E+02 energy without entropy= -0.528867594807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 77) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6176456E-03 (-0.1005526E-03)
number of electron 87.9999937 magnetization
augmentation part 1.8523247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
1.0499 1.0499 0.9941 0.9941 0.8039 0.6787 0.6787 0.5837 0.5837 0.3356
0.3356 0.3551 0.3551 0.3054 0.2571 0.2285 0.2041 0.2041 0.1428 0.1127
0.1068 0.0941 0.0941 0.0785 0.0785 0.0557 0.0557 0.0110 0.0110 0.0135
0.0182 0.0231 0.0231 0.0391 0.0391 0.0602 0.0602 0.0382 0.0442 0.0442
0.0514
free energy = -0.542543219861E+02 energy without entropy= -0.528903305229E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 78) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6799158E-03 (-0.7420718E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8521432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
1.3858 1.3858 0.9425 0.9425 0.8999 0.6699 0.6699 0.5007 0.5007 0.3381
0.3381 0.3838 0.3589 0.3589 0.2880 0.2880 0.2097 0.2097 0.1848 0.1175
0.1116 0.0954 0.0954 0.0916 0.0780 0.0780 0.0567 0.0567 0.0385 0.0385
0.0110 0.0110 0.0136 0.0181 0.0229 0.0229 0.0615 0.0560 0.0372 0.0389
0.0492 0.0455
free energy = -0.542550019020E+02 energy without entropy= -0.528902237416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 79) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6829813E-04 (-0.5464729E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8520923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.7147 1.7147 0.9552 0.9552 0.7956 0.6682 0.6682 0.4629 0.4629 0.4620
0.4620 0.3889 0.3321 0.3321 0.3342 0.2818 0.2193 0.1974 0.1974 0.1359
0.1187 0.1017 0.0953 0.0953 0.0916 0.0774 0.0567 0.0567 0.0087 0.0122
0.0137 0.0183 0.0228 0.0228 0.0396 0.0396 0.0697 0.0588 0.0390 0.0390
0.0422 0.0538 0.0492
free energy = -0.542550702001E+02 energy without entropy= -0.528895025643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 80) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1859075E-03 (-0.4879980E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8523763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3055
1.6677 1.6677 0.9343 0.9343 0.8434 0.6716 0.6716 0.5066 0.5066 0.4856
0.4856 0.4289 0.3865 0.3635 0.3003 0.3003 0.3207 0.2279 0.2279 0.1729
0.1495 0.1204 0.0957 0.0957 0.0971 0.0088 0.0131 0.0131 0.0190 0.0229
0.0229 0.0399 0.0399 0.0585 0.0585 0.0770 0.0720 0.0385 0.0385 0.0581
0.0539 0.0539 0.0444 0.0475
free energy = -0.542552561076E+02 energy without entropy= -0.528900234151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 81) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1001717E-03 (-0.4445384E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8528599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2912
1.7228 1.0405 0.9686 0.9686 0.7200 0.7200 0.5847 0.5847 0.4491 0.4266
0.4010 0.3268 0.3268 0.2655 0.2655 0.2337 0.2337 0.1696 0.1696 0.1338
0.1021 0.0825 0.0825 0.0770 0.0112 0.0112 0.0137 0.0240 0.0240 0.0195
0.0377 0.0377 0.0688 0.0589 0.0589 0.0310 0.0429 0.0429 0.0569 0.0520
free energy = -0.542553562793E+02 energy without entropy= -0.528896946094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 82) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8075120E-04 (-0.4080867E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8533242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
1.6776 0.9496 0.9496 0.8894 0.8894 0.8398 0.6011 0.6011 0.4424 0.4207
0.4207 0.3489 0.3033 0.3033 0.2895 0.2895 0.2293 0.2293 0.1735 0.1242
0.1242 0.0942 0.0840 0.0840 0.0742 0.0676 0.0111 0.0111 0.0135 0.0497
0.0497 0.0244 0.0244 0.0322 0.0322 0.0221 0.0314 0.0543 0.0543 0.0436
0.0500
free energy = -0.542554370305E+02 energy without entropy= -0.528886179662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 83) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4761648E-04 (-0.3615395E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8540252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2985
1.7327 1.0027 1.0027 0.9141 0.8695 0.8695 0.6537 0.6537 0.4624 0.4156
0.4156 0.3880 0.3182 0.3182 0.2851 0.2851 0.2512 0.1914 0.1914 0.1617
0.1617 0.1124 0.0867 0.0822 0.0822 0.0791 0.0081 0.0390 0.0390 0.0117
0.0117 0.0238 0.0238 0.0199 0.0243 0.0434 0.0434 0.0518 0.0518 0.0542
0.0542 0.0490
free energy = -0.542554846470E+02 energy without entropy= -0.528893168250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 84) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5509998E-04 (-0.3170976E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8537544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3220
1.7064 1.4325 1.4325 0.8731 0.8731 0.7391 0.7391 0.6131 0.6131 0.4462
0.4057 0.4057 0.3918 0.3291 0.3291 0.2765 0.2765 0.3104 0.1788 0.1664
0.1664 0.1544 0.1112 0.0880 0.0824 0.0824 0.0779 0.0084 0.0121 0.0121
0.0241 0.0241 0.0199 0.0248 0.0399 0.0399 0.0376 0.0376 0.0480 0.0533
0.0533 0.0548 0.0548
free energy = -0.542555397469E+02 energy without entropy= -0.528888921331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 85) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5351201E-04 (-0.2763552E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8533187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3296
1.6820 1.4523 1.4523 0.9621 0.9621 0.7403 0.7403 0.6364 0.6364 0.5128
0.3597 0.3597 0.3871 0.3871 0.3893 0.3893 0.3100 0.2627 0.2627 0.1735
0.1681 0.1681 0.1498 0.0949 0.0869 0.0804 0.0804 0.0645 0.0645 0.0102
0.0121 0.0121 0.0258 0.0258 0.0206 0.0405 0.0405 0.0259 0.0362 0.0362
0.0451 0.0558 0.0500 0.0519
free energy = -0.542555932589E+02 energy without entropy= -0.528885308712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 86) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3159268E-04 (-0.2426739E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8538214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2707
1.1573 0.9925 0.9925 0.6201 0.6201 0.7559 0.6785 0.6785 0.4735 0.4052
0.4052 0.3832 0.3506 0.2825 0.2723 0.2147 0.1563 0.1563 0.1686 0.1199
0.1044 0.0831 0.0831 0.0114 0.0114 0.0166 0.0166 0.0239 0.0308 0.0308
0.0725 0.0703 0.0626 0.0626 0.0333 0.0542 0.0513 0.0392 0.0426 0.0426
free energy = -0.542556248516E+02 energy without entropy= -0.528887434098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8769881E-05 (-0.2288049E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8548733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2759
1.0988 1.0988 1.1092 0.6560 0.6560 0.7650 0.6810 0.6810 0.4736 0.3929
0.3929 0.3846 0.3538 0.3538 0.2762 0.2496 0.1964 0.1489 0.1489 0.1681
0.1246 0.0919 0.0807 0.0721 0.0690 0.0690 0.0125 0.0125 0.0116 0.0604
0.0336 0.0336 0.0543 0.0508 0.0463 0.0463 0.0242 0.0271 0.0396 0.0309
0.0340
free energy = -0.542556336215E+02 energy without entropy= -0.528885234655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 88) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4148607E-04 (-0.1894230E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8542705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
1.1623 1.0414 1.0414 0.7069 0.7069 0.6943 0.6943 0.3751 0.3874 0.3874
0.4566 0.4109 0.4109 0.3710 0.3710 0.2903 0.2334 0.0759 0.1920 0.1553
0.1275 0.1165 0.1165 0.0930 0.0753 0.0753 0.0721 0.0094 0.0140 0.0140
0.0173 0.0649 0.0243 0.0567 0.0543 0.0491 0.0491 0.0487 0.0318 0.0387
0.0336 0.0365
free energy = -0.542556751076E+02 energy without entropy= -0.528884120094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 89) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1941455E-04 (-0.1642979E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8545226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
1.8819 1.2533 1.0489 1.0489 0.7803 0.6971 0.6971 0.6539 0.6539 0.5273
0.4647 0.3876 0.3635 0.3219 0.3219 0.2889 0.2583 0.2583 0.2212 0.1854
0.1591 0.1186 0.0966 0.0966 0.0958 0.0128 0.0128 0.0105 0.0157 0.0764
0.0716 0.0246 0.0317 0.0346 0.0346 0.0361 0.0625 0.0443 0.0481 0.0481
0.0542 0.0542 0.0510
free energy = -0.542556945221E+02 energy without entropy= -0.528883322174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 90) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6105644E-05 (-0.1481419E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8543235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
1.2616 1.0657 1.0657 1.0738 1.0738 0.7309 0.7309 0.7585 0.5718 0.5718
0.4986 0.4986 0.3809 0.3809 0.3263 0.3263 0.2632 0.2433 0.2433 0.2233
0.1843 0.1603 0.1182 0.0928 0.0888 0.0888 0.0092 0.0119 0.0119 0.0158
0.0783 0.0712 0.0633 0.0252 0.0339 0.0339 0.0331 0.0447 0.0447 0.0373
0.0403 0.0532 0.0500 0.0514
free energy = -0.542557006278E+02 energy without entropy= -0.528881217219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 91) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2974459E-04 (-0.1310267E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8543881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
1.1457 1.1457 1.0691 0.9551 0.9551 0.5946 0.5946 0.5295 0.5295 0.4496
0.3822 0.3822 0.3377 0.3377 0.2404 0.2404 0.1718 0.1718 0.1221 0.1075
0.1075 0.0977 0.0858 0.0802 0.0109 0.0109 0.0200 0.0200 0.0244 0.0244
0.0711 0.0630 0.0488 0.0488 0.0365 0.0419 0.0419 0.0458 0.0481 0.0543
free energy = -0.542557303724E+02 energy without entropy= -0.528882281459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 92) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1374466E-04 (-0.1075607E-04)
number of electron 87.9999937 magnetization
augmentation part 1.8536529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2995
1.4980 1.0483 1.0483 0.9475 0.9475 0.7400 0.7400 0.5409 0.5409 0.4547
0.3808 0.3808 0.3692 0.3243 0.3243 0.2374 0.2374 0.1635 0.1573 0.1455
0.1026 0.1026 0.0923 0.0865 0.0093 0.0141 0.0149 0.0247 0.0267 0.0267
0.0361 0.0361 0.0719 0.0696 0.0642 0.0367 0.0421 0.0421 0.0474 0.0538
0.0516
free energy = -0.542557441170E+02 energy without entropy= -0.528875415029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 93) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3985135E-04 (-0.9603670E-05)
number of electron 87.9999937 magnetization
augmentation part 1.8535335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
2.6646 1.1295 1.1295 0.9755 0.9755 0.7949 0.7949 0.5473 0.5473 0.4529
0.3814 0.3814 0.3943 0.3240 0.3240 0.3704 0.3273 0.2049 0.1913 0.1704
0.0975 0.0975 0.0889 0.0819 0.0819 0.0715 0.0648 0.0094 0.0137 0.0162
0.0220 0.0254 0.0254 0.0403 0.0403 0.0366 0.0366 0.0418 0.0418 0.0512
0.0539 0.0532
free energy = -0.542557839684E+02 energy without entropy= -0.528873942964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 94) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3120910E-04 (-0.7753525E-05)
number of electron 87.9999937 magnetization
augmentation part 1.8534637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3537
3.5722 1.0698 1.0698 0.9136 0.9136 0.8762 0.6994 0.6994 0.4939 0.4554
0.4554 0.3792 0.3792 0.3400 0.3400 0.3462 0.3059 0.3059 0.2074 0.1690
0.1690 0.0988 0.0909 0.0831 0.0818 0.0714 0.0714 0.0097 0.0651 0.0128
0.0190 0.0190 0.0201 0.0251 0.0408 0.0408 0.0320 0.0320 0.0364 0.0453
0.0526 0.0526 0.0496
free energy = -0.542558151775E+02 energy without entropy= -0.528874270988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 95) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1333967E-04 (-0.5825124E-05)
number of electron 87.9999937 magnetization
augmentation part 1.8533620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
3.4077 1.0917 1.0917 0.9807 0.9018 0.9018 0.6354 0.6354 0.5845 0.5845
0.4848 0.3526 0.3526 0.3908 0.3908 0.3428 0.3428 0.3548 0.3105 0.2086
0.1721 0.1592 0.0989 0.0908 0.0848 0.0822 0.0742 0.0742 0.0095 0.0109
0.0128 0.0637 0.0206 0.0419 0.0419 0.0274 0.0274 0.0540 0.0518 0.0488
0.0457 0.0343 0.0363 0.0363
free energy = -0.542558285171E+02 energy without entropy= -0.528873730928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 96) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5942322E-05 (-0.4721302E-05)
number of electron 87.9999937 magnetization
augmentation part 1.8533620 magnetization
free energy = -0.542558344595E+02 energy without entropy= -0.528872259875E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0975 2 -94.9147 3 -62.8808 4 -62.1356 5 -62.9363
6 -62.4612 7 -62.0296 8 -62.3372 9 -62.0509 10 -60.5641
11 -80.1312 12 -80.0295 13 -79.9322 14 -79.9737 15 -43.5295
16 -41.8648 17 -41.4767 18 -41.4613 19 -42.7892 20 -42.2237
21 -41.6739 22 -41.9943 23 -42.7136 24 -41.7656 25 -43.5185
26 -41.7753 27 -43.6845 28 -41.6127 29 -41.4380 30 -41.5852
31 -41.5076 32 -41.4946 33 -41.4549 34 -41.5786 35 -41.7535
36 -43.4141 37 -43.7455 38 -43.0748
E-fermi : -5.7793 XC(G=0): -2.0919 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7334 2.00000
2 -20.6613 2.00000
3 -20.6464 2.00000
4 -20.6373 2.00000
5 -16.4505 2.00000
6 -16.4425 2.00000
7 -16.1520 2.00000
8 -15.2457 2.00000
9 -15.0429 2.00000
10 -15.0103 2.00000
11 -14.6136 2.00000
12 -14.2397 2.00000
13 -12.9829 2.00000
14 -12.7231 2.00000
15 -11.1391 2.00000
16 -9.8048 2.00000
17 -8.0604 2.00000
18 -8.0478 2.00000
19 -8.0444 2.00000
20 -8.0051 2.00000
21 -7.9081 2.00000
22 -6.6444 2.00000
23 -6.0581 2.06400
24 -5.9590 2.02214
25 -5.9475 1.99945
26 -5.9338 1.96524
27 -5.9009 1.84716
28 -5.8941 1.81567
29 -5.8887 1.78918
30 -5.8717 1.69682
31 -5.8625 1.64101
32 -5.8528 1.57778
33 -5.8443 1.51863
34 -5.8413 1.49740
35 -5.8408 1.49355
36 -5.8324 1.43216
37 -5.8288 1.40443
38 -5.8262 1.38498
39 -5.8249 1.37440
40 -5.8173 1.31497
41 -5.8065 1.22736
42 -5.8031 1.19910
43 -5.7851 1.04910
44 -5.7749 0.96224
45 -5.7740 0.95438
46 -5.7674 0.89906
47 -5.7645 0.87460
48 -5.7421 0.69061
49 -5.7318 0.60988
50 -5.7299 0.59508
51 -5.7288 0.58688
52 -5.7183 0.50902
53 -5.7170 0.49986
54 -5.7110 0.45739
55 -5.7052 0.41745
56 -5.7039 0.40885
57 -5.7023 0.39841
58 -5.6987 0.37516
59 -5.6969 0.36368
60 -5.6918 0.33177
61 -5.6824 0.27705
62 -5.6687 0.20399
63 -5.6592 0.15926
64 -5.6389 0.07872
65 -5.6319 0.05562
66 -5.5989 -0.02350
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.894 0.000 0.000 0.000 0.001 0.000 0.000
27.894 38.935 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.399 0.000 0.000 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.000 0.001 15.326 0.001 0.002
0.000 0.000 0.000 8.209 0.000 0.001 15.330 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.498 0.195 -0.024 -0.003 0.004 0.004 0.002 -0.001
0.195 0.027 0.007 -0.005 -0.003 0.001 0.000 -0.000
-0.024 0.007 0.480 -0.015 -0.033 0.030 -0.001 -0.001
-0.003 -0.005 -0.015 0.415 -0.005 -0.001 0.028 -0.001
0.004 -0.003 -0.033 -0.005 0.511 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -209.86299 -262.53386 -128.57951 -115.44177 -81.00050 -7.66191
Hartree 751.41345 731.52669 777.89729 -71.95863 -48.69934 -20.04222
E(xc) -294.43148 -294.98598 -293.91162 -0.52035 -0.22952 0.30044
Local -1410.05897 -1333.68426 -1539.68246 187.69456 134.83437 20.33531
n-local -17.66075 -9.67822 -16.36833 3.34491 1.56185 -3.10658
augment 11.50410 11.68407 11.28136 0.09658 0.05698 0.45360
Kinetic 1148.65106 1138.27050 1159.22103 -1.09140 -5.39544 8.68026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.5392757 -13.4947651 -24.2359215 2.1238881 1.1283971 -1.0410915
in kB -4.7059592 -4.3678801 -7.8444938 0.6874435 0.3652307 -0.3369724
external PRESSURE = -5.6394444 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.238E+01 -.475E+00 0.915E+01 -.241E+01 0.293E+00 -.927E+01 0.459E-01 0.257E+00 0.195E+00 0.242E-03 0.769E-03 0.753E-03
0.866E+01 -.131E+02 0.655E+02 -.881E+01 0.126E+02 -.632E+02 0.323E+00 0.608E-02 -.106E+00 0.181E-02 -.580E-03 -.314E-02
-.393E+01 0.259E+02 0.167E+01 0.424E+01 -.280E+02 -.153E+01 -.415E+00 0.243E+01 -.174E+00 0.102E-03 -.110E-02 0.360E-03
0.169E+02 -.165E+02 0.110E+02 -.266E+02 0.291E+02 -.163E+02 0.101E+02 -.132E+02 0.557E+01 0.349E-03 0.709E-03 -.929E-03
-.705E+01 -.874E+00 0.620E+01 0.737E+01 0.267E+00 -.640E+01 -.506E+00 0.907E+00 0.321E+00 0.195E-02 -.767E-03 0.123E-03
0.113E+02 -.188E+01 0.666E+01 -.167E+02 0.329E+01 -.172E+02 0.701E+01 -.193E+01 0.136E+02 0.685E-03 0.154E-02 -.181E-03
0.158E+02 -.175E+02 0.188E+02 -.283E+02 0.261E+02 -.286E+02 0.120E+02 -.835E+01 0.944E+01 -.978E-03 0.170E-04 0.198E-02
0.340E+01 0.889E+00 0.177E+02 -.265E+01 -.366E+01 -.301E+02 -.931E+00 0.345E+01 0.156E+02 0.171E-02 0.140E-02 0.363E-03
-.205E+02 0.552E+01 -.702E+00 0.361E+02 -.765E+01 -.843E+01 -.152E+02 0.211E+01 0.891E+01 -.115E-02 -.369E-03 -.895E-03
0.834E+01 0.123E+02 -.501E+02 -.853E+01 -.140E+02 0.570E+02 0.335E+00 0.218E+01 -.921E+01 0.229E-02 -.215E-02 0.135E-02
-.281E+02 -.444E+01 0.205E+02 0.300E+02 0.337E+01 -.218E+02 -.278E+01 0.142E+01 0.209E+01 -.280E-02 0.174E-02 0.200E-02
-.649E+01 0.353E+02 -.174E+02 0.673E+01 -.354E+02 0.173E+02 -.245E+00 0.291E+00 0.944E-01 -.150E-02 -.766E-03 -.106E-02
0.527E+01 -.497E+01 -.762E-01 -.529E+01 0.536E+01 0.102E+01 -.150E+00 -.375E+00 -.114E+01 0.975E-03 0.255E-02 0.162E-02
0.779E+00 -.151E+02 -.168E+02 -.824E+00 0.150E+02 0.164E+02 0.107E+00 0.158E+00 0.472E+00 -.143E-02 0.311E-02 -.469E-02
0.328E+02 -.335E+01 -.217E+02 -.378E+02 0.406E+01 0.246E+02 0.467E+01 -.680E+00 -.274E+01 -.130E-02 0.470E-04 0.450E-03
-.164E+01 -.324E+01 -.594E+00 0.159E+01 0.310E+01 0.631E+00 0.259E-02 0.262E-01 -.186E-02 -.512E-03 -.435E-03 -.193E-03
0.170E+01 0.215E+01 -.397E+00 -.174E+01 -.217E+01 0.399E+00 0.651E-02 0.912E-02 0.226E-01 0.151E-03 -.232E-03 -.191E-04
0.777E+00 -.159E+01 -.366E+01 -.850E+00 0.143E+01 0.346E+01 0.189E-01 -.169E-01 -.402E-01 0.729E-04 -.415E-03 -.383E-03
0.191E+02 -.113E+02 -.311E+01 -.212E+02 0.123E+02 0.365E+01 0.339E+01 -.185E+01 -.834E+00 -.156E-03 0.111E-02 0.386E-03
0.491E+01 -.687E+01 -.907E+01 -.442E+01 0.673E+01 0.813E+01 -.227E-01 0.754E-01 -.144E+00 -.632E-03 0.523E-03 -.151E-03
-.158E+01 -.459E+01 -.251E+01 0.157E+01 0.455E+01 0.251E+01 -.983E-02 0.136E-01 -.644E-02 -.210E-03 0.174E-03 -.343E-03
0.321E+01 -.621E+01 -.280E+02 -.322E+01 0.615E+01 0.277E+02 0.150E+00 -.635E+00 -.285E+01 0.388E-03 0.497E-03 0.635E-03
-.155E+02 -.699E+00 0.512E+01 0.176E+02 -.348E+00 -.557E+01 -.344E+01 0.146E+01 0.758E+00 0.112E-03 0.145E-02 0.252E-03
0.654E+01 0.203E+01 -.177E+01 -.628E+01 -.199E+01 0.174E+01 -.270E-01 -.132E-01 -.173E-01 0.906E-03 0.469E-03 -.513E-05
-.268E+02 0.180E+02 -.210E+02 0.309E+02 -.210E+02 0.244E+02 -.373E+01 0.280E+01 -.311E+01 -.131E-02 0.922E-03 -.402E-03
-.120E+02 0.232E+01 -.262E+02 0.116E+02 -.219E+01 0.255E+02 -.124E+01 0.329E+00 -.229E+01 0.158E-03 0.170E-03 -.166E-03
0.156E+02 0.120E+01 0.991E+01 -.191E+02 -.136E+01 -.104E+02 0.402E+01 0.275E+00 0.508E+00 -.502E-03 0.538E-03 0.551E-03
0.994E+00 -.406E+00 0.202E+01 -.979E+00 0.339E+00 -.197E+01 0.898E-02 -.198E-02 0.725E-02 -.213E-03 -.413E-03 0.344E-03
0.137E+01 -.964E-01 0.163E+01 -.137E+01 0.117E+00 -.162E+01 0.518E-02 0.111E-01 0.106E-01 -.116E-03 0.345E-03 0.187E-03
-.238E+00 -.170E+01 -.165E+01 0.202E+00 0.162E+01 0.165E+01 0.133E-01 0.853E-02 -.298E-01 0.480E-03 0.114E-03 0.198E-03
0.328E+01 0.342E+00 -.889E+00 -.316E+01 -.282E+00 0.829E+00 0.346E-01 0.171E-01 -.188E-01 0.186E-03 0.333E-03 -.622E-04
-.233E+01 -.405E+00 0.327E+01 0.242E+01 0.245E+00 -.305E+01 -.253E-02 -.105E-01 0.257E-01 -.266E-03 -.149E-03 -.916E-04
-.855E+00 0.266E+00 0.421E+01 0.880E+00 -.290E+00 -.410E+01 -.123E-01 0.796E-02 0.353E-01 0.335E-03 -.377E-03 0.323E-03
0.142E+01 -.263E+01 -.100E+01 -.143E+01 0.263E+01 0.998E+00 -.233E-02 -.422E-02 -.544E-02 0.481E-03 0.464E-04 -.567E-05
-.163E+01 -.490E+01 0.276E+01 0.152E+01 0.495E+01 -.281E+01 -.219E-01 0.713E-02 -.622E-01 0.174E-03 -.208E-03 0.658E-03
-.330E+01 -.381E+01 -.109E+02 0.375E+01 0.349E+01 0.114E+02 0.258E-01 -.447E-01 -.687E+00 -.608E-03 0.339E-03 -.176E-03
-.187E+02 -.300E+01 0.957E+01 0.221E+02 0.319E+01 -.932E+01 -.399E+01 -.255E+00 0.317E+00 -.734E-03 0.430E-03 0.544E-03
-.208E+02 0.290E+02 -.110E+02 0.231E+02 -.321E+02 0.123E+02 -.277E+01 0.364E+01 -.157E+01 0.932E-03 -.935E-03 0.275E-03
-----------------------------------------------------------------------------------------------
-.678E+01 0.547E+01 -.329E+02 0.107E-13 -.711E-14 -.355E-14 0.680E+01 -.546E+01 0.330E+02 0.701E-04 0.104E-01 0.460E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013368 0.075780 0.071533
20.30331 2.68346 6.37488 0.175533 -0.510938 2.274399
8.40614 2.13894 10.66125 -0.106718 0.427479 -0.027241
21.91306 7.84925 1.23096 0.452059 -0.566695 0.256686
2.50877 15.73412 7.68511 -0.177091 0.298709 0.122244
3.16874 12.06714 10.40351 1.574162 -0.522803 3.097724
15.03936 11.71107 9.28157 -0.397697 0.259410 -0.357962
0.66953 9.90081 5.53163 -0.177950 0.678489 3.157439
11.65743 4.85538 3.09567 0.373831 -0.024873 -0.216412
20.32157 2.26026 8.24696 0.151146 0.496172 -2.229334
16.33239 5.19175 12.63514 -0.924796 0.341965 0.821719
14.81434 2.52538 0.37026 -0.006164 0.119767 -0.038209
8.70180 8.17378 12.80988 -0.164283 0.019025 -0.193168
8.29413 10.42414 17.16552 0.059008 0.087730 0.019229
10.69554 4.99515 3.66476 -0.360940 0.028666 0.182987
9.95307 13.87183 1.05730 -0.053095 -0.111250 0.035119
6.06309 3.79523 2.15005 -0.037935 -0.011304 0.023891
3.24774 3.23040 10.59018 -0.055310 -0.178487 -0.245702
7.72194 4.51466 10.78714 1.375211 -0.906977 -0.300077
14.54924 5.81646 14.31967 0.465415 -0.068542 -1.085366
16.70683 9.50370 14.68648 -0.015249 -0.025710 -0.011509
0.60316 10.19859 6.86676 0.142703 -0.700117 -3.152951
8.45041 4.13507 10.61923 -1.317693 0.413187 0.303805
5.11408 7.65228 13.59059 0.229299 0.032541 -0.055124
15.78709 11.15400 9.90185 0.413908 -0.207723 0.281016
3.84030 11.89341 11.64189 -1.664878 0.453912 -3.058510
11.83395 7.18189 11.57179 0.494859 0.107569 0.046446
15.09100 15.03917 6.78674 0.023105 -0.069312 0.058967
17.90226 8.92624 6.55197 0.007299 0.031826 0.020240
0.06327 6.16878 9.42479 -0.022154 -0.068558 -0.032240
0.39283 9.61734 11.99614 0.152588 0.076903 -0.079008
6.86956 13.73256 8.68530 0.083531 -0.170780 0.240838
2.29799 2.08653 3.64258 0.012419 -0.016741 0.145018
2.27031 12.66234 0.60359 -0.004951 -0.011227 -0.011898
8.23485 11.17021 10.63463 -0.126903 0.051360 -0.115015
12.71552 7.23605 12.95560 0.473581 -0.363107 -0.229707
12.64784 7.23759 11.66411 -0.605186 -0.067381 0.564888
0.58561 6.96550 1.61245 -0.454035 0.602033 -0.284757
-----------------------------------------------------------------------------------
total drift: 0.027265 0.016572 0.004375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.2558344595 eV
energy without entropy= -52.8872259875 energy(sigma->0) = -53.79963164
d Force = 0.1024532E+00[-0.299E+00, 0.504E+00] d Energy = 0.2611310E+00-0.159E+00
d Force = 0.6467273E+01[ 0.342E+01, 0.951E+01] d Ewald = 0.6650391E+01-0.183E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.331E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 21.2809
eigenvalue spectrum of G is149.4735 84.2784 27.0986 27.0986 7.3583 7.3583 4.7366 4.7366 2.0852 2.0852
1.3599 0.4959 0.4959 0.4419 0.1110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1067994E+02 (-0.1546787E+03)
number of electron 88.0000000 magnetization
augmentation part 1.2404041 magnetization
free energy = -0.435758851805E+02 energy without entropy= -0.425676547523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1150362E+03 (-0.5442151E+02)
number of electron 88.0000014 magnetization
augmentation part 1.7056134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3414
0.3414
free energy = -0.158612069348E+03 energy without entropy= -0.158237093137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.5359917E+02 (-0.1283165E+02)
number of electron 87.9999959 magnetization
augmentation part 3.2936246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
0.2930 0.2930
free energy = -0.105012898362E+03 energy without entropy= -0.105032245894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1575514E+02 (-0.1226176E+02)
number of electron 87.9999951 magnetization
augmentation part 3.5360138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
0.2747 0.2747 0.1541
free energy = -0.892577623921E+02 energy without entropy= -0.893247266979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1269106E+02 (-0.1412838E+01)
number of electron 87.9999967 magnetization
augmentation part 2.6434912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2086
0.2596 0.2596 0.2144 0.1010
free energy = -0.765667025133E+02 energy without entropy= -0.763768556354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.5613981E+01 (-0.1458675E+01)
number of electron 87.9999957 magnetization
augmentation part 2.6370872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2023
0.2720 0.2720 0.1995 0.1995 0.0683
free energy = -0.709527219211E+02 energy without entropy= -0.705837024905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1269687E+01 (-0.8286856E+00)
number of electron 87.9999965 magnetization
augmentation part 2.8155746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
0.3835 0.3835 0.2267 0.1717 0.0764 0.0638
free energy = -0.696830351751E+02 energy without entropy= -0.692184574649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3460557E+01 (-0.7809129E+00)
number of electron 87.9999993 magnetization
augmentation part 1.9679052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.4282 0.4282 0.1852 0.1852 0.1051 0.0508 0.0508
free energy = -0.662224785756E+02 energy without entropy= -0.654554108925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2290018E+01 (-0.5287966E+00)
number of electron 87.9999965 magnetization
augmentation part 2.5197947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
0.5158 0.5158 0.1734 0.1734 0.1611 0.0582 0.0582 0.0346
free energy = -0.639324609134E+02 energy without entropy= -0.632311169890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1633513E+01 (-0.6567320E+00)
number of electron 88.0000008 magnetization
augmentation part 1.9171572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.5344 0.5344 0.1838 0.1838 0.1678 0.0665 0.0665 0.0474 0.0243
free energy = -0.622989474791E+02 energy without entropy= -0.615387047608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2711126E+01 (-0.5799852E+00)
number of electron 87.9999990 magnetization
augmentation part 0.9860603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1828
0.5229 0.5229 0.1883 0.1883 0.1690 0.0701 0.0701 0.0516 0.0226 0.0226
free energy = -0.595878212123E+02 energy without entropy= -0.587293263340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3135985E+00 (-0.2325922E+00)
number of electron 87.9999992 magnetization
augmentation part 2.0549361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2119
0.6402 0.6402 0.2212 0.2212 0.2040 0.1564 0.0848 0.0613 0.0400 0.0306
0.0306
free energy = -0.592742226706E+02 energy without entropy= -0.584897482103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1113413E+01 (-0.5822464E+00)
number of electron 87.9999952 magnetization
augmentation part 1.9859519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
0.6799 0.6799 0.2712 0.2083 0.2083 0.1328 0.0886 0.0742 0.0516 0.0348
0.0276 0.0276
free energy = -0.581608097580E+02 energy without entropy= -0.577030342461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1821632E+01 (-0.4228086E+00)
number of electron 87.9999993 magnetization
augmentation part 1.6584646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2164
0.7590 0.7590 0.2963 0.2221 0.2221 0.1420 0.1420 0.0702 0.0702 0.0420
0.0305 0.0305 0.0274
free energy = -0.563391775735E+02 energy without entropy= -0.554916782445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9371059E+00 (-0.3332174E+00)
number of electron 87.9999964 magnetization
augmentation part 1.5039625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2100
0.7783 0.7783 0.2374 0.2374 0.2415 0.1737 0.1737 0.0716 0.0716 0.0447
0.0447 0.0305 0.0305 0.0256
free energy = -0.554020717193E+02 energy without entropy= -0.542728980077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3830027E+00 (-0.5494590E+00)
number of electron 88.0000019 magnetization
augmentation part -0.0080613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.6561 0.6561 0.2818 0.2818 0.2023 0.2023 0.1447 0.1447 0.0672 0.0672
0.0426 0.0426 0.0294 0.0294 0.0261
free energy = -0.557850744491E+02 energy without entropy= -0.547495568663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5287947E+00 (-0.1047701E+01)
number of electron 87.9999948 magnetization
augmentation part 1.9400873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1836
0.6423 0.6423 0.2511 0.2511 0.2526 0.1995 0.1995 0.1177 0.0887 0.0667
0.0667 0.0402 0.0346 0.0297 0.0297 0.0249
free energy = -0.563138691487E+02 energy without entropy= -0.556974696417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4809126E-01 (-0.2009423E+00)
number of electron 87.9999971 magnetization
augmentation part 1.7519929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.6481 0.6481 0.2608 0.2608 0.2207 0.2207 0.2125 0.1006 0.1006 0.0654
0.0654 0.0494 0.0394 0.0394 0.0293 0.0293 0.0255
free energy = -0.562657778873E+02 energy without entropy= -0.551083225664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3897874E-01 (-0.1182012E+00)
number of electron 87.9999969 magnetization
augmentation part 1.9605445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1900
0.6769 0.6769 0.3719 0.3719 0.2161 0.2161 0.2170 0.1057 0.1057 0.1054
0.0785 0.0585 0.0585 0.0415 0.0357 0.0295 0.0295 0.0253
free energy = -0.563047566254E+02 energy without entropy= -0.551120595126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2814463E+00 (-0.1226451E+00)
number of electron 87.9999982 magnetization
augmentation part 1.9585497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
0.7795 0.7795 0.5354 0.5354 0.2248 0.2248 0.1690 0.1606 0.1121 0.1121
0.0773 0.0682 0.0682 0.0419 0.0419 0.0357 0.0295 0.0295 0.0253
free energy = -0.565862028790E+02 energy without entropy= -0.555206236456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3193527E-01 (-0.1705022E+00)
number of electron 87.9999988 magnetization
augmentation part 1.7410111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
0.8324 0.8324 0.5836 0.5836 0.2312 0.2312 0.1759 0.1759 0.1288 0.1288
0.0834 0.0681 0.0681 0.0516 0.0429 0.0429 0.0360 0.0295 0.0295 0.0253
free energy = -0.565542676095E+02 energy without entropy= -0.554820663716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5700319E+00 (-0.1972775E+00)
number of electron 87.9999973 magnetization
augmentation part 1.8270130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2320
0.9473 0.9473 0.6380 0.6380 0.2405 0.2405 0.2072 0.2072 0.1268 0.1268
0.1043 0.0661 0.0661 0.0646 0.0492 0.0414 0.0414 0.0357 0.0295 0.0295
0.0253
free energy = -0.559842356691E+02 energy without entropy= -0.547939364622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3512698E+00 (-0.1535920E+00)
number of electron 87.9999960 magnetization
augmentation part 1.8502823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
1.0446 1.0446 0.6239 0.6239 0.2388 0.2388 0.2081 0.2081 0.1440 0.1123
0.1123 0.0700 0.0700 0.0654 0.0654 0.0419 0.0419 0.0420 0.0358 0.0295
0.0295 0.0253
free energy = -0.556329658766E+02 energy without entropy= -0.545976701521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5943065E+00 (-0.8556912E-01)
number of electron 87.9999963 magnetization
augmentation part 1.9466454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
1.0885 1.0885 0.6101 0.6101 0.2394 0.2394 0.2111 0.1890 0.1890 0.1298
0.1092 0.1092 0.0768 0.0678 0.0678 0.0514 0.0253 0.0295 0.0295 0.0465
0.0413 0.0413 0.0357
free energy = -0.550386593775E+02 energy without entropy= -0.539450174303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1128949E+00 (-0.4119577E-01)
number of electron 87.9999968 magnetization
augmentation part 2.0515478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2310
1.1260 1.1260 0.5945 0.5945 0.2544 0.2544 0.2209 0.2209 0.1979 0.1532
0.1142 0.1142 0.0811 0.0672 0.0672 0.0561 0.0561 0.0253 0.0295 0.0295
0.0438 0.0414 0.0414 0.0357
free energy = -0.549257644389E+02 energy without entropy= -0.537488224496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1266106E+00 (-0.3131593E-01)
number of electron 87.9999973 magnetization
augmentation part 2.0362417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2426
1.2305 1.2305 0.5624 0.5624 0.3743 0.3743 0.2324 0.2324 0.1762 0.1762
0.1150 0.1150 0.1051 0.0741 0.0741 0.0661 0.0661 0.0520 0.0253 0.0295
0.0295 0.0357 0.0442 0.0415 0.0415
free energy = -0.547991537890E+02 energy without entropy= -0.535735485298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3380267E+00 (-0.3667509E-01)
number of electron 87.9999977 magnetization
augmentation part 2.1752447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
1.3542 1.3542 0.5857 0.5857 0.4479 0.4479 0.2343 0.2343 0.1806 0.1806
0.1414 0.1153 0.1153 0.0904 0.0712 0.0684 0.0684 0.0574 0.0543 0.0253
0.0295 0.0295 0.0357 0.0441 0.0415 0.0415
free energy = -0.544611271340E+02 energy without entropy= -0.533756843293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3871810E+00 (-0.5794429E-01)
number of electron 88.0000023 magnetization
augmentation part 1.5590576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.3586 1.3586 0.5879 0.5879 0.4459 0.4459 0.2345 0.2345 0.1826 0.1826
0.1476 0.1156 0.1156 0.0898 0.0705 0.0684 0.0684 0.0555 0.0555 0.0441
0.0415 0.0415 0.0357 0.0295 0.0295 0.0253 0.0083
free energy = -0.548483081544E+02 energy without entropy= -0.537710502113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2261477E+00 (-0.1152099E-01)
number of electron 88.0000017 magnetization
augmentation part 1.6375213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2396
1.3637 1.3637 0.5894 0.5894 0.4456 0.4456 0.2346 0.2346 0.1836 0.1836
0.1486 0.1156 0.1156 0.0900 0.0706 0.0684 0.0684 0.0564 0.0548 0.0441
0.0415 0.0415 0.0357 0.0295 0.0295 0.0253 0.0200 0.0200
free energy = -0.546221604113E+02 energy without entropy= -0.534991857781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3414101E-01 (-0.1198483E-01)
number of electron 88.0000017 magnetization
augmentation part 1.6813261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2524
1.4740 1.4740 0.6212 0.6212 0.4279 0.4279 0.2426 0.2426 0.2138 0.2138
0.1605 0.1605 0.1243 0.1243 0.0718 0.0718 0.0752 0.0752 0.0745 0.0621
0.0621 0.0253 0.0295 0.0295 0.0513 0.0357 0.0416 0.0416 0.0437
free energy = -0.545880194009E+02 energy without entropy= -0.534406786011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4260986E+00 (-0.4435209E-01)
number of electron 88.0000026 magnetization
augmentation part 1.6149372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2586
1.5086 1.5086 0.6408 0.6408 0.4314 0.4314 0.3528 0.3528 0.2314 0.2314
0.1702 0.1702 0.1187 0.1187 0.0892 0.0892 0.0670 0.0658 0.0658 0.0584
0.0584 0.0585 0.0253 0.0295 0.0295 0.0516 0.0357 0.0416 0.0416 0.0439
free energy = -0.550141180408E+02 energy without entropy= -0.539739806555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6111667E-02 (-0.2384306E-01)
number of electron 88.0000027 magnetization
augmentation part 1.4899752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
1.5490 1.5490 0.6704 0.6704 0.4889 0.4889 0.4204 0.4204 0.2327 0.2327
0.1747 0.1747 0.1161 0.1161 0.1173 0.0790 0.0790 0.0626 0.0626 0.0666
0.0666 0.0591 0.0591 0.0253 0.0295 0.0295 0.0508 0.0357 0.0416 0.0416
0.0438
free energy = -0.550202297082E+02 energy without entropy= -0.539427964551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1188557E+00 (-0.2362475E-01)
number of electron 88.0000021 magnetization
augmentation part 1.5875906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
1.6462 1.6462 0.7200 0.7200 0.5539 0.5539 0.4457 0.4457 0.2346 0.2346
0.1850 0.1850 0.1353 0.1163 0.1163 0.0854 0.0854 0.0638 0.0638 0.0720
0.0650 0.0650 0.0637 0.0253 0.0295 0.0295 0.0576 0.0510 0.0357 0.0416
0.0416 0.0438
free energy = -0.549013740252E+02 energy without entropy= -0.539057848319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 34) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4159696E+00 (-0.4050765E-01)
number of electron 88.0000015 magnetization
augmentation part 1.6957748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
1.7820 1.7820 0.7452 0.7452 0.5659 0.5659 0.4500 0.4500 0.2348 0.2348
0.1965 0.1965 0.1463 0.1172 0.1172 0.1113 0.0845 0.0845 0.0624 0.0624
0.0661 0.0661 0.0668 0.0253 0.0295 0.0295 0.0576 0.0576 0.0357 0.0416
0.0416 0.0438 0.0506
free energy = -0.544854044264E+02 energy without entropy= -0.533139719494E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1958294E+00 (-0.4184458E-01)
number of electron 88.0000009 magnetization
augmentation part 1.5890574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2798
1.8128 1.8128 0.7312 0.7312 0.5634 0.5634 0.4533 0.4533 0.2349 0.2349
0.1931 0.1931 0.1538 0.1538 0.1184 0.1184 0.0884 0.0884 0.0771 0.0626
0.0626 0.0671 0.0671 0.0616 0.0616 0.0253 0.0295 0.0295 0.0566 0.0508
0.0357 0.0416 0.0416 0.0438
free energy = -0.542895750647E+02 energy without entropy= -0.528907954084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.9848919E-01 (-0.5070058E-01)
number of electron 88.0000009 magnetization
augmentation part 1.4477875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2786
1.8404 1.8404 0.7042 0.7042 0.5574 0.5574 0.4863 0.4863 0.2371 0.2371
0.2297 0.2297 0.1686 0.1686 0.1172 0.1172 0.1088 0.0796 0.0796 0.0631
0.0631 0.0253 0.0295 0.0295 0.0680 0.0680 0.0629 0.0629 0.0357 0.0416
0.0416 0.0438 0.0572 0.0572 0.0507
free energy = -0.543880642516E+02 energy without entropy= -0.530213945898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1513769E+00 (-0.2368255E-01)
number of electron 88.0000004 magnetization
augmentation part 1.2700026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2742
1.8514 1.8514 0.6947 0.6947 0.5523 0.5523 0.5006 0.5006 0.2388 0.2388
0.2385 0.2385 0.1708 0.1708 0.1159 0.1159 0.1137 0.0796 0.0796 0.0742
0.0742 0.0625 0.0625 0.0655 0.0655 0.0253 0.0295 0.0295 0.0584 0.0584
0.0357 0.0416 0.0416 0.0438 0.0506 0.0528
free energy = -0.545394411214E+02 energy without entropy= -0.532676918929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 38) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1408809E+00 (-0.6934469E-02)
number of electron 88.0000006 magnetization
augmentation part 1.3062874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
1.8088 1.8088 0.6729 0.6729 0.5937 0.5937 0.5652 0.5652 0.3623 0.3623
0.2339 0.2339 0.1829 0.1829 0.1305 0.1305 0.1163 0.1163 0.0941 0.0941
0.0815 0.0627 0.0627 0.0253 0.0295 0.0295 0.0662 0.0662 0.0641 0.0641
0.0357 0.0416 0.0416 0.0438 0.0571 0.0506 0.0544
free energy = -0.543985602121E+02 energy without entropy= -0.530387130373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2177799E+00 (-0.2377739E-01)
number of electron 88.0000012 magnetization
augmentation part 1.2282569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.7731 1.7731 0.6616 0.6616 0.6533 0.6533 0.6436 0.6436 0.3868 0.3868
0.2342 0.2342 0.1872 0.1872 0.1471 0.1471 0.1168 0.1168 0.1007 0.0852
0.0852 0.0627 0.0627 0.0253 0.0295 0.0295 0.0657 0.0657 0.0667 0.0667
0.0357 0.0416 0.0416 0.0438 0.0598 0.0569 0.0506 0.0540
free energy = -0.546163401337E+02 energy without entropy= -0.533078717421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5291233E-01 (-0.9780798E-02)
number of electron 88.0000011 magnetization
augmentation part 1.1875688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
1.7536 1.7536 0.7021 0.7021 0.7018 0.7018 0.6209 0.6209 0.3942 0.3942
0.2344 0.2344 0.1884 0.1884 0.1651 0.1477 0.1169 0.1169 0.1088 0.0832
0.0832 0.0627 0.0627 0.0699 0.0699 0.0656 0.0656 0.0253 0.0295 0.0295
0.0583 0.0583 0.0357 0.0416 0.0416 0.0438 0.0527 0.0508 0.0475
free energy = -0.545634278008E+02 energy without entropy= -0.532531162960E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 41) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2170941E+00 (-0.1695776E-01)
number of electron 88.0000002 magnetization
augmentation part 1.3575634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
1.5866 1.5866 1.1343 1.1343 0.7565 0.7565 0.5836 0.5836 0.4010 0.4010
0.2818 0.2818 0.2347 0.2347 0.1803 0.1803 0.1432 0.1162 0.1162 0.1153
0.0912 0.0912 0.0627 0.0627 0.0774 0.0253 0.0295 0.0295 0.0659 0.0659
0.0679 0.0357 0.0416 0.0416 0.0438 0.0600 0.0600 0.0506 0.0542 0.0542
free energy = -0.543463337094E+02 energy without entropy= -0.529473578113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1548161E+00 (-0.4885375E-01)
number of electron 87.9999995 magnetization
augmentation part 1.6446581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
1.7222 1.4658 1.2134 1.2134 0.7984 0.7984 0.5805 0.5805 0.4126 0.4126
0.3230 0.3230 0.2347 0.2347 0.1886 0.1822 0.1822 0.1432 0.1162 0.1162
0.1158 0.0913 0.0913 0.0627 0.0627 0.0775 0.0253 0.0295 0.0295 0.0660
0.0660 0.0679 0.0357 0.0416 0.0416 0.0438 0.0600 0.0600 0.0506 0.0541
0.0541
free energy = -0.541915175625E+02 energy without entropy= -0.527266629632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4457064E-01 (-0.8877480E-02)
number of electron 87.9999986 magnetization
augmentation part 1.7507940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
1.9181 1.4207 1.1237 1.1237 0.9275 0.9275 0.5829 0.5829 0.5101 0.5101
0.3521 0.3521 0.3194 0.2346 0.2346 0.1951 0.1818 0.1818 0.1441 0.1162
0.1162 0.1156 0.0913 0.0913 0.0627 0.0627 0.0774 0.0253 0.0295 0.0295
0.0660 0.0660 0.0679 0.0357 0.0416 0.0416 0.0438 0.0600 0.0600 0.0506
0.0541 0.0541
free energy = -0.542360881983E+02 energy without entropy= -0.528243057320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 44) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6187169E-02 (-0.1318948E-02)
number of electron 87.9999988 magnetization
augmentation part 1.7299358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.0337 1.3189 1.1341 1.1341 0.9940 0.9940 0.5846 0.5846 0.5488 0.5488
0.3425 0.3425 0.3384 0.3384 0.2347 0.2347 0.1897 0.1820 0.1820 0.1446
0.1162 0.1162 0.1155 0.0913 0.0913 0.0627 0.0627 0.0774 0.0253 0.0295
0.0295 0.0660 0.0660 0.0679 0.0357 0.0416 0.0416 0.0438 0.0600 0.0600
0.0506 0.0541 0.0541
free energy = -0.542422753670E+02 energy without entropy= -0.528214280662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2273396E-02 (-0.1305891E-02)
number of electron 87.9999985 magnetization
augmentation part 1.8090921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
2.1442 1.2688 1.2688 1.1974 1.0368 1.0368 0.6031 0.6031 0.5862 0.5862
0.3671 0.3671 0.3559 0.3559 0.3208 0.2347 0.2347 0.1819 0.1819 0.1852
0.1446 0.1162 0.1162 0.1155 0.0913 0.0913 0.0627 0.0627 0.0774 0.0253
0.0295 0.0295 0.0660 0.0660 0.0679 0.0357 0.0416 0.0416 0.0438 0.0600
0.0600 0.0506 0.0541 0.0541
free energy = -0.542445487631E+02 energy without entropy= -0.528659350686E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 46) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5161586E-02 (-0.2886476E-02)
number of electron 87.9999986 magnetization
augmentation part 1.8000545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3088
2.3789 1.3940 1.3940 0.9599 0.9599 0.6126 0.6126 0.3689 0.3689 0.3032
0.3032 0.2904 0.2904 0.2290 0.1986 0.1986 0.1388 0.1388 0.1128 0.0988
0.0988 0.0156 0.0204 0.0234 0.0281 0.0749 0.0352 0.0352 0.0364 0.0687
0.0687 0.0455 0.0455 0.0628 0.0628 0.0613 0.0508 0.0543 0.0543 0.0558
free energy = -0.542393871769E+02 energy without entropy= -0.528374008981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5965710E-02 (-0.1468618E-02)
number of electron 87.9999982 magnetization
augmentation part 1.8981524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
2.3758 1.3543 1.3543 0.9531 0.9531 0.7582 0.7582 0.4290 0.4290 0.3546
0.3546 0.2518 0.2518 0.3091 0.2792 0.1726 0.1726 0.1435 0.1435 0.1129
0.0937 0.0937 0.0169 0.0169 0.0864 0.0265 0.0265 0.0313 0.0371 0.0371
0.0748 0.0671 0.0671 0.0678 0.0445 0.0445 0.0607 0.0515 0.0542 0.0542
0.0553
free energy = -0.542453528865E+02 energy without entropy= -0.528978671365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 48) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6143062E-02 (-0.4292373E-02)
number of electron 87.9999988 magnetization
augmentation part 1.8082945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
2.3754 1.4792 1.4792 0.8975 0.8975 0.7670 0.7670 0.4167 0.4167 0.3536
0.3536 0.3527 0.3527 0.3003 0.3003 0.1404 0.1404 0.1934 0.1463 0.1287
0.1106 0.1106 0.0167 0.0167 0.0960 0.0260 0.0293 0.0336 0.0377 0.0377
0.0727 0.0727 0.0713 0.0667 0.0667 0.0449 0.0522 0.0522 0.0600 0.0517
0.0545 0.0556
free energy = -0.542392098242E+02 energy without entropy= -0.528446828078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2159305E-02 ( 0.8420982E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8378352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
2.3622 1.9434 1.9434 0.8876 0.8876 0.8162 0.8162 0.4852 0.4852 0.4082
0.4082 0.3744 0.3744 0.3218 0.1672 0.1672 0.2817 0.2332 0.2172 0.1471
0.1343 0.1124 0.1060 0.1060 0.0162 0.0162 0.0267 0.0267 0.0323 0.0360
0.0360 0.0756 0.0670 0.0670 0.0698 0.0682 0.0460 0.0460 0.0603 0.0517
0.0549 0.0549 0.0552
free energy = -0.542413691294E+02 energy without entropy= -0.528575328041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 50) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5428325E-02 (-0.2106449E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9011948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3567
2.3499 1.9712 1.9712 0.8885 0.8885 0.8355 0.8355 0.5339 0.5339 0.4881
0.4205 0.4205 0.3276 0.3276 0.1743 0.1743 0.2981 0.2981 0.2183 0.2183
0.1473 0.1335 0.1117 0.1056 0.1056 0.0164 0.0164 0.0256 0.0289 0.0335
0.0378 0.0378 0.0749 0.0671 0.0671 0.0712 0.0688 0.0466 0.0466 0.0600
0.0520 0.0552 0.0552 0.0559
free energy = -0.542467974546E+02 energy without entropy= -0.528945753304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 51) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.2205759E-02 ( 0.2027442E-03)
number of electron 87.9999983 magnetization
augmentation part 1.9133968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3420
2.2337 2.2337 2.3018 1.0227 0.5444 0.5444 0.5396 0.5396 0.3301 0.3301
0.3129 0.3129 0.3026 0.3026 0.2165 0.1567 0.1567 0.1233 0.0816 0.0816
0.0980 0.0980 0.0144 0.0144 0.0145 0.0206 0.0206 0.0788 0.0788 0.0727
0.0318 0.0671 0.0412 0.0412 0.0632 0.0544 0.0544 0.0507 0.0507 0.0451
free energy = -0.542445916958E+02 energy without entropy= -0.528958257490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 52) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2768430E-04 ( 0.5880607E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9206440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3540
2.3063 2.3063 2.3331 1.0578 0.6294 0.6294 0.5167 0.5167 0.4166 0.4166
0.3732 0.3732 0.2955 0.2654 0.2654 0.2290 0.1595 0.1595 0.1263 0.0115
0.0213 0.0213 0.0160 0.0183 0.0838 0.0838 0.0676 0.0676 0.0857 0.0857
0.0315 0.0422 0.0422 0.0410 0.0728 0.0686 0.0636 0.0515 0.0515 0.0545
0.0540
free energy = -0.542446193801E+02 energy without entropy= -0.528971847354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 53) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4672684E-02 (-0.7514162E-03)
number of electron 87.9999985 magnetization
augmentation part 1.8831424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3524
2.3170 2.3170 2.3516 1.0176 0.6499 0.6499 0.5204 0.5204 0.4212 0.4212
0.3681 0.3681 0.2772 0.2772 0.2714 0.2714 0.2014 0.2014 0.1288 0.1288
0.1142 0.0738 0.0738 0.0877 0.0131 0.0131 0.0160 0.0428 0.0428 0.0293
0.0293 0.0291 0.0737 0.0396 0.0458 0.0458 0.0685 0.0611 0.0611 0.0509
0.0546 0.0542
free energy = -0.542399466962E+02 energy without entropy= -0.528690296096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 54) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2034118E-02 (-0.1465899E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8709421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
2.3531 2.1079 2.1079 0.9926 0.6921 0.6921 0.6472 0.6472 0.4857 0.4857
0.4490 0.4490 0.3415 0.3415 0.3165 0.2883 0.2883 0.1820 0.1820 0.1408
0.1260 0.0274 0.0274 0.0113 0.0819 0.0819 0.0843 0.0158 0.0198 0.0722
0.0722 0.0295 0.0413 0.0413 0.0364 0.0482 0.0482 0.0677 0.0642 0.0642
0.0505 0.0544 0.0542
free energy = -0.542419808146E+02 energy without entropy= -0.528638483653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1177880E-02 (-0.1205704E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8714868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
2.3532 1.7149 1.7149 1.2987 1.2987 0.8025 0.8025 0.7362 0.5649 0.4526
0.4526 0.3996 0.3996 0.3299 0.3246 0.3246 0.2780 0.2780 0.1865 0.1865
0.1318 0.1132 0.1132 0.0849 0.0106 0.0134 0.0178 0.0420 0.0420 0.0718
0.0718 0.0318 0.0318 0.0309 0.0726 0.0688 0.0398 0.0471 0.0471 0.0586
0.0586 0.0505 0.0543 0.0543
free energy = -0.542431586942E+02 energy without entropy= -0.528638603160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 56) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4630343E-03 (-0.1076340E-03)
number of electron 87.9999985 magnetization
augmentation part 1.8803914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
2.3136 1.0517 1.0517 0.7895 0.7895 0.7130 0.7130 0.6278 0.4272 0.4272
0.3675 0.3675 0.3588 0.3030 0.2500 0.1755 0.1755 0.1339 0.1339 0.1006
0.0073 0.0118 0.0872 0.0872 0.0175 0.0595 0.0595 0.0293 0.0293 0.0313
0.0385 0.0385 0.0720 0.0639 0.0639 0.0493 0.0512 0.0542 0.0595 0.0606
free energy = -0.542436217285E+02 energy without entropy= -0.528675969301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 57) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.9024336E-03 (-0.1664114E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8644155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
2.3329 1.1773 1.0702 1.0702 0.6784 0.6784 0.7260 0.6738 0.4178 0.4178
0.3875 0.3875 0.3800 0.3157 0.2611 0.1895 0.1895 0.1344 0.1344 0.1051
0.1051 0.0811 0.0811 0.0078 0.0115 0.0185 0.0253 0.0253 0.0312 0.0385
0.0385 0.0571 0.0571 0.0706 0.0658 0.0658 0.0623 0.0585 0.0524 0.0546
0.0465
free energy = -0.542427192949E+02 energy without entropy= -0.528565237401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 58) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5170063E-03 (-0.6728639E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8601928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.3347 1.1493 1.1493 1.2468 0.7479 0.7479 0.7565 0.6409 0.4923 0.3828
0.3828 0.3968 0.3968 0.3760 0.3148 0.2782 0.2417 0.1347 0.1347 0.1410
0.1030 0.1030 0.1059 0.0109 0.0109 0.0180 0.0305 0.0305 0.0347 0.0354
0.0354 0.0712 0.0661 0.0649 0.0649 0.0506 0.0506 0.0427 0.0492 0.0607
0.0555 0.0555
free energy = -0.542432363012E+02 energy without entropy= -0.528573772970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 59) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1444926E-03 (-0.5131406E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8594033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3482
2.3160 1.5131 1.3340 1.3340 0.7593 0.7593 0.7786 0.6063 0.6063 0.5968
0.4665 0.3857 0.3857 0.3614 0.3321 0.3321 0.3187 0.2322 0.1563 0.1563
0.1387 0.1085 0.1085 0.0129 0.0129 0.0177 0.0228 0.0228 0.0720 0.0720
0.0701 0.0332 0.0332 0.0642 0.0576 0.0576 0.0391 0.0455 0.0455 0.0432
0.0547 0.0547 0.0521
free energy = -0.542433807938E+02 energy without entropy= -0.528550665102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 60) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3396096E-03 (-0.6774665E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8703032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
2.3074 1.6884 1.6884 1.2081 0.7266 0.7266 0.8175 0.6712 0.6712 0.6367
0.4120 0.4120 0.4486 0.4486 0.3432 0.3432 0.3550 0.3133 0.2077 0.1458
0.1371 0.1371 0.1175 0.1013 0.0129 0.0129 0.0174 0.0275 0.0275 0.0712
0.0712 0.0709 0.0313 0.0337 0.0381 0.0452 0.0452 0.0431 0.0632 0.0573
0.0573 0.0511 0.0546 0.0546
free energy = -0.542437204035E+02 energy without entropy= -0.528599300586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 61) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.3327157E-04 (-0.3089910E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8703160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
1.9338 1.1443 0.9092 0.9092 0.9312 0.6569 0.5885 0.5885 0.4187 0.4187
0.4214 0.4214 0.3525 0.3026 0.2565 0.1862 0.1862 0.1674 0.1448 0.1183
0.1183 0.0945 0.0088 0.0088 0.0796 0.0163 0.0221 0.0501 0.0501 0.0309
0.0309 0.0379 0.0379 0.0666 0.0432 0.0607 0.0579 0.0533 0.0549 0.0566
free energy = -0.542436871319E+02 energy without entropy= -0.528598155024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 62) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.1185691E-03 (-0.6899118E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8587642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3130
2.0198 1.6798 0.7952 0.7952 0.6353 0.6353 0.7095 0.7095 0.6259 0.4219
0.4219 0.3871 0.3871 0.3570 0.2888 0.1806 0.1806 0.1850 0.1850 0.1537
0.1192 0.1100 0.0897 0.0088 0.0088 0.0790 0.0157 0.0225 0.0309 0.0309
0.0490 0.0490 0.0363 0.0666 0.0427 0.0427 0.0610 0.0578 0.0545 0.0545
0.0511
free energy = -0.542435685628E+02 energy without entropy= -0.528538949119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 63) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2396646E-03 (-0.2948847E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8626936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
2.0128 1.4835 1.0979 1.0979 0.6420 0.6420 0.7233 0.7233 0.6270 0.4909
0.3993 0.3993 0.3968 0.3968 0.3499 0.2882 0.1873 0.1873 0.1488 0.1291
0.1291 0.1318 0.1119 0.0088 0.0088 0.0857 0.0156 0.0200 0.0745 0.0504
0.0504 0.0306 0.0306 0.0363 0.0419 0.0419 0.0667 0.0610 0.0539 0.0539
0.0573 0.0561
free energy = -0.542438082274E+02 energy without entropy= -0.528564434531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 64) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2798718E-05 (-0.1876071E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8613212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3245
2.1085 1.4881 1.0628 1.0628 0.6522 0.6522 0.7411 0.7411 0.6056 0.5271
0.3548 0.3548 0.4000 0.4000 0.3341 0.3341 0.2768 0.2768 0.1452 0.1452
0.1357 0.1108 0.1108 0.1099 0.0085 0.0085 0.0178 0.0244 0.0244 0.0795
0.0562 0.0562 0.0707 0.0310 0.0349 0.0410 0.0426 0.0426 0.0601 0.0601
0.0559 0.0543 0.0543
free energy = -0.542438054287E+02 energy without entropy= -0.528553093403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5309342E-04 (-0.1460770E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8596632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3640
2.3365 1.8064 1.1837 1.1837 1.0234 1.0234 0.8184 0.5129 0.5129 0.5888
0.5457 0.5457 0.4370 0.3744 0.3744 0.3532 0.3032 0.2277 0.2277 0.1677
0.1677 0.1365 0.1093 0.1093 0.1155 0.0937 0.0067 0.0102 0.0149 0.0183
0.0719 0.0297 0.0317 0.0653 0.0359 0.0430 0.0430 0.0433 0.0433 0.0594
0.0594 0.0561 0.0521 0.0521
free energy = -0.542438585221E+02 energy without entropy= -0.528546526952E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 66) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.6376967E-04 (-0.1181972E-04)
number of electron 87.9999987 magnetization
augmentation part 1.8591681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
2.3918 1.7385 1.5512 1.5512 1.0161 0.6665 0.5465 0.5465 0.5713 0.3522
0.3522 0.3482 0.3482 0.3076 0.2172 0.2172 0.1744 0.1744 0.1501 0.1501
0.1226 0.1060 0.1060 0.0942 0.0086 0.0086 0.0767 0.0160 0.0184 0.0605
0.0605 0.0292 0.0328 0.0328 0.0610 0.0401 0.0567 0.0539 0.0513 0.0458
free energy = -0.542439222918E+02 energy without entropy= -0.528544478205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 67) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4820520E-04 (-0.9781395E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8584453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
3.1044 1.8001 1.8001 1.2184 1.2184 0.7454 0.5571 0.5571 0.5279 0.4422
0.3467 0.3467 0.3532 0.3532 0.3210 0.1915 0.1915 0.1839 0.1526 0.1526
0.1416 0.1021 0.1021 0.1033 0.0830 0.0830 0.0081 0.0099 0.0166 0.0179
0.0282 0.0314 0.0653 0.0348 0.0403 0.0611 0.0566 0.0538 0.0538 0.0472
0.0472
free energy = -0.542439704970E+02 energy without entropy= -0.528540785407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 68) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2919531E-04 (-0.8052433E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8586789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.9285 2.0835 1.5564 1.5564 1.1034 0.7553 0.5313 0.5313 0.4501 0.4501
0.4879 0.3745 0.3745 0.3391 0.3190 0.3190 0.2168 0.1888 0.1888 0.1611
0.1459 0.1160 0.1046 0.1046 0.0881 0.0881 0.0068 0.0112 0.0165 0.0165
0.0275 0.0308 0.0362 0.0396 0.0652 0.0610 0.0610 0.0555 0.0555 0.0463
0.0463 0.0493
free energy = -0.542439996923E+02 energy without entropy= -0.528541811976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 69) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2333180E-04 (-0.6420091E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8583482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
3.2867 2.2942 1.8110 1.1389 1.1389 0.9886 0.7956 0.6262 0.5274 0.5274
0.4884 0.4493 0.3811 0.3811 0.3219 0.3219 0.2534 0.2534 0.1685 0.1685
0.1599 0.1599 0.1086 0.1086 0.0088 0.0088 0.0918 0.0813 0.0813 0.0163
0.0189 0.0275 0.0303 0.0365 0.0393 0.0645 0.0470 0.0470 0.0611 0.0496
0.0533 0.0565 0.0565
free energy = -0.542440230241E+02 energy without entropy= -0.528540514827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 70) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2348139E-04 (-0.5423069E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8585958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
3.7247 2.2756 1.7838 1.1290 1.1290 1.0264 0.7703 0.5436 0.5436 0.5681
0.5681 0.4262 0.4262 0.4085 0.3425 0.3425 0.3010 0.3010 0.1970 0.1970
0.1567 0.1567 0.1244 0.1070 0.0963 0.0846 0.0846 0.0083 0.0083 0.0160
0.0181 0.0279 0.0324 0.0328 0.0387 0.0653 0.0467 0.0467 0.0468 0.0614
0.0506 0.0540 0.0575 0.0575
free energy = -0.542440465055E+02 energy without entropy= -0.528540327091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 71) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1472418E-04 (-0.4389891E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8584918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
3.1258 1.9075 1.4726 1.1675 1.1675 0.8259 0.5578 0.5578 0.5635 0.4368
0.3659 0.3659 0.2419 0.2419 0.2960 0.2960 0.2779 0.2779 0.1619 0.1619
0.1112 0.1112 0.1084 0.0096 0.0096 0.0146 0.0185 0.0767 0.0767 0.0311
0.0311 0.0634 0.0634 0.0340 0.0378 0.0388 0.0550 0.0550 0.0484 0.0530
free energy = -0.542440612297E+02 energy without entropy= -0.528539650814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 72) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1257164E-04 (-0.3297866E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8586884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
3.1257 1.9015 1.5831 1.1816 1.1816 0.7555 0.6261 0.6261 0.5449 0.5449
0.3686 0.3686 0.3465 0.2320 0.2320 0.2927 0.2927 0.2802 0.2180 0.1539
0.1427 0.1233 0.0963 0.0096 0.0096 0.0795 0.0795 0.0147 0.0186 0.0298
0.0298 0.0693 0.0340 0.0358 0.0380 0.0628 0.0628 0.0466 0.0538 0.0538
0.0547
free energy = -0.542440738013E+02 energy without entropy= -0.528540541248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 73) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8477531E-05 (-0.7825794E-05)
number of electron 87.9999987 magnetization
augmentation part 1.8586884 magnetization
free energy = -0.542440822788E+02 energy without entropy= -0.528539587193E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1398 2 -94.9010 3 -62.9203 4 -62.1316 5 -62.9502
6 -62.5493 7 -62.0916 8 -62.2745 9 -62.1151 10 -60.5525
11 -80.1447 12 -80.0471 13 -79.9959 14 -79.9837 15 -43.4091
16 -41.8876 17 -41.5069 18 -41.4363 19 -42.8589 20 -42.2394
21 -41.7162 22 -42.2673 23 -42.8012 24 -41.8490 25 -43.3550
26 -41.6480 27 -43.6452 28 -41.6447 29 -41.4763 30 -41.6045
31 -41.5381 32 -41.5090 33 -41.4769 34 -41.6028 35 -41.7756
36 -43.0643 37 -43.6876 38 -43.2561
E-fermi : -5.8018 XC(G=0): -2.0919 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7490 2.00000
2 -20.6823 2.00000
3 -20.6766 2.00000
4 -20.6650 2.00000
5 -16.3843 2.00000
6 -16.3498 2.00000
7 -16.2840 2.00000
8 -15.5041 2.00000
9 -15.0570 2.00000
10 -14.8882 2.00000
11 -14.6274 2.00000
12 -14.2446 2.00000
13 -12.7521 2.00000
14 -12.6698 2.00000
15 -11.2521 2.00000
16 -9.7859 2.00000
17 -8.0877 2.00000
18 -8.0740 2.00000
19 -8.0697 2.00000
20 -8.0691 2.00000
21 -7.8613 2.00000
22 -6.6388 2.00000
23 -6.0656 2.06853
24 -6.0255 2.06693
25 -5.9649 1.98779
26 -5.9545 1.96018
27 -5.9120 1.79351
28 -5.9077 1.77158
29 -5.9052 1.75876
30 -5.8951 1.70196
31 -5.8755 1.57927
32 -5.8717 1.55306
33 -5.8698 1.54004
34 -5.8634 1.49443
35 -5.8606 1.47426
36 -5.8547 1.43085
37 -5.8508 1.40076
38 -5.8490 1.38737
39 -5.8485 1.38343
40 -5.8393 1.31125
41 -5.8331 1.26142
42 -5.8214 1.16461
43 -5.8078 1.05074
44 -5.8057 1.03295
45 -5.7958 0.94945
46 -5.7896 0.89687
47 -5.7838 0.84787
48 -5.7732 0.76070
49 -5.7615 0.66613
50 -5.7575 0.63488
51 -5.7517 0.59055
52 -5.7379 0.48879
53 -5.7361 0.47576
54 -5.7320 0.44713
55 -5.7268 0.41214
56 -5.7252 0.40147
57 -5.7227 0.38478
58 -5.7208 0.37288
59 -5.7152 0.33738
60 -5.7106 0.31015
61 -5.7068 0.28757
62 -5.6979 0.23884
63 -5.6857 0.17759
64 -5.6623 0.08182
65 -5.6591 0.07088
66 -5.6300 -0.00729
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.991 27.900 0.000 0.000 0.000 0.001 0.000 0.000
27.900 38.944 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.000 0.001
0.000 0.000 0.000 4.399 0.000 0.000 8.210 0.000
0.000 0.000 0.001 0.000 4.398 0.001 0.000 8.207
0.001 0.001 8.208 0.000 0.001 15.328 0.000 0.002
0.000 0.000 0.000 8.210 0.000 0.000 15.332 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.327
total augmentation occupancy for first ion, spin component: 1
1.484 0.200 -0.025 -0.002 0.002 0.004 0.002 -0.000
0.200 0.028 0.006 -0.004 -0.002 0.001 0.000 -0.000
-0.025 0.006 0.477 -0.008 -0.034 0.031 -0.001 -0.001
-0.002 -0.004 -0.008 0.408 -0.001 -0.001 0.028 -0.000
0.002 -0.002 -0.034 -0.001 0.507 -0.001 -0.000 0.033
0.004 0.001 0.031 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -216.60893 -270.27844 -124.01269 -102.23236 -68.30141 -5.02400
Hartree 744.63509 722.62806 782.67968 -62.06193 -44.10470 -15.60881
E(xc) -294.73716 -295.24018 -294.22182 -0.47851 -0.10070 0.29324
Local -1393.69955 -1318.27181 -1549.54827 164.47836 115.11337 12.36174
n-local -18.15080 -11.02311 -16.76835 3.16586 0.63852 -3.25910
augment 11.42551 11.76931 11.36256 0.08943 0.03586 0.44081
Kinetic 1148.35989 1141.64536 1161.17232 -1.40788 -3.22145 9.34351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8696420 -12.8644982 -23.4302702 1.5529615 0.0594952 -1.4526050
in kB -4.1655452 -4.1638803 -7.5837268 0.5026504 0.0192570 -0.4701678
external PRESSURE = -5.3043841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.260E+01 -.318E+00 0.797E+01 -.265E+01 0.121E+00 -.807E+01 0.664E-01 0.283E+00 0.159E+00 0.220E-03 -.452E-03 -.215E-03
0.769E+01 -.953E+01 0.673E+02 -.782E+01 0.906E+01 -.646E+02 0.274E+00 0.727E-01 -.436E+00 0.114E-02 0.972E-03 -.507E-02
-.450E+01 0.261E+02 0.107E+01 0.482E+01 -.279E+02 -.916E+00 -.436E+00 0.218E+01 -.186E+00 0.159E-03 -.361E-03 0.695E-03
0.171E+02 -.175E+02 0.123E+02 -.270E+02 0.305E+02 -.178E+02 0.101E+02 -.132E+02 0.566E+01 0.137E-02 0.225E-03 0.107E-03
-.673E+01 -.914E+00 0.578E+01 0.695E+01 0.265E+00 -.623E+01 -.326E+00 0.932E+00 0.706E+00 0.331E-02 0.423E-03 -.167E-02
0.105E+02 -.250E+00 0.552E+01 -.157E+02 0.570E+00 -.154E+02 0.693E+01 -.518E+00 0.131E+02 0.167E-02 -.574E-03 0.357E-03
0.147E+02 -.177E+02 0.184E+02 -.262E+02 0.264E+02 -.282E+02 0.115E+02 -.875E+01 0.981E+01 -.129E-02 -.330E-03 0.600E-03
0.349E+01 0.304E+01 0.185E+02 -.324E+01 -.809E+01 -.312E+02 -.306E+00 0.605E+01 0.153E+02 0.793E-03 -.170E-03 -.510E-03
-.199E+02 0.612E+01 -.258E+00 0.351E+02 -.841E+01 -.873E+01 -.152E+02 0.231E+01 0.898E+01 -.245E-02 -.444E-03 -.305E-03
0.816E+01 0.112E+02 -.514E+02 -.833E+01 -.126E+02 0.582E+02 0.327E+00 0.174E+01 -.903E+01 0.804E-03 -.282E-03 0.194E-02
-.262E+02 -.274E+01 0.184E+02 0.279E+02 0.173E+01 -.197E+02 -.265E+01 0.135E+01 0.215E+01 -.185E-02 0.178E-03 0.587E-03
-.712E+01 0.329E+02 -.151E+02 0.733E+01 -.330E+02 0.149E+02 -.212E+00 0.175E+00 0.136E+00 -.362E-02 -.114E-02 0.622E-03
0.533E+01 -.592E+01 -.114E+01 -.494E+01 0.624E+01 0.198E+01 -.680E+00 -.288E+00 -.992E+00 0.158E-03 0.136E-02 0.868E-03
-.275E+00 -.154E+02 -.136E+02 0.273E+00 0.154E+02 0.131E+02 0.191E-01 -.699E-02 0.534E+00 -.130E-02 0.168E-02 -.219E-02
0.321E+02 -.346E+01 -.214E+02 -.366E+02 0.416E+01 0.240E+02 0.446E+01 -.711E+00 -.265E+01 -.603E-03 -.121E-03 -.867E-04
-.103E+01 -.295E+01 -.253E+00 0.100E+01 0.284E+01 0.292E+00 0.757E-04 0.273E-01 -.408E-02 -.652E-03 -.194E-03 -.197E-03
0.173E+01 0.226E+01 -.298E+00 -.177E+01 -.228E+01 0.300E+00 0.550E-02 0.849E-02 0.229E-01 0.167E-03 -.223E-03 0.469E-04
0.108E+01 -.169E+01 -.429E+01 -.117E+01 0.148E+01 0.399E+01 0.129E-01 -.232E-01 -.565E-01 0.859E-03 0.173E-03 0.201E-03
0.194E+02 -.117E+02 -.343E+01 -.224E+02 0.132E+02 0.420E+01 0.372E+01 -.203E+01 -.930E+00 0.444E-03 -.130E-02 0.854E-04
0.454E+01 -.621E+01 -.916E+01 -.415E+01 0.613E+01 0.821E+01 -.275E-01 0.738E-01 -.136E+00 -.102E-02 0.170E-03 0.495E-03
-.157E+01 -.455E+01 -.252E+01 0.156E+01 0.451E+01 0.251E+01 -.771E-02 0.134E-01 -.574E-02 -.966E-04 0.151E-03 0.782E-04
0.181E+01 -.119E+02 -.285E+02 -.184E+01 0.121E+02 0.291E+02 0.293E-01 -.125E+01 -.318E+01 0.856E-04 -.151E-03 -.223E-03
-.161E+02 -.164E+00 0.519E+01 0.192E+02 -.134E+01 -.588E+01 -.377E+01 0.166E+01 0.852E+00 0.102E-03 -.194E-02 0.173E-03
0.711E+01 0.179E+01 -.202E+01 -.676E+01 -.173E+01 0.197E+01 -.232E-01 -.125E-01 -.159E-01 0.557E-03 0.327E-04 0.152E-03
-.252E+02 0.180E+02 -.213E+02 0.286E+02 -.207E+02 0.243E+02 -.340E+01 0.274E+01 -.304E+01 -.892E-04 -.977E-04 0.127E-03
-.118E+02 -.179E+00 -.248E+02 0.110E+02 0.237E+00 0.236E+02 -.110E+01 0.797E-01 -.197E+01 0.165E-02 -.978E-04 0.211E-02
0.187E+02 0.203E+01 0.890E+01 -.261E+02 -.281E+01 -.952E+01 0.537E+01 0.609E+00 0.456E+00 -.810E-03 0.156E-04 -.802E-05
0.103E+01 -.110E+00 0.170E+01 -.101E+01 0.649E-01 -.167E+01 0.866E-02 0.210E-03 0.636E-02 -.473E-03 -.547E-04 0.213E-04
0.148E+01 -.225E+00 0.165E+01 -.147E+01 0.245E+00 -.164E+01 0.714E-02 0.122E-01 0.103E-01 0.419E-04 0.108E-03 -.905E-04
-.192E+00 -.139E+01 -.177E+01 0.156E+00 0.135E+01 0.178E+01 0.156E-01 0.126E-01 -.298E-01 0.441E-03 0.429E-03 0.779E-04
0.304E+01 0.233E+00 -.117E+01 -.293E+01 -.178E+00 0.109E+01 0.335E-01 0.169E-01 -.216E-01 0.377E-04 -.213E-03 0.167E-03
-.226E+01 -.190E+00 0.304E+01 0.234E+01 0.634E-01 -.284E+01 -.391E-02 -.681E-02 0.235E-01 0.589E-03 0.351E-03 0.281E-03
-.793E+00 0.611E+00 0.420E+01 0.822E+00 -.621E+00 -.411E+01 -.114E-01 0.979E-02 0.334E-01 0.669E-03 0.259E-04 -.233E-03
0.113E+01 -.253E+01 -.918E+00 -.113E+01 0.253E+01 0.912E+00 -.246E-02 -.461E-02 -.235E-02 0.486E-03 0.651E-04 0.211E-03
-.158E+01 -.504E+01 0.257E+01 0.148E+01 0.505E+01 -.259E+01 -.192E-01 0.395E-02 -.595E-01 0.166E-03 0.258E-03 0.331E-03
-.211E+01 -.417E+01 -.953E+01 0.257E+01 0.384E+01 0.100E+02 0.586E-01 -.585E-01 -.333E+00 -.839E-03 0.619E-04 0.424E-04
-.207E+02 -.384E+01 0.832E+01 0.280E+02 0.460E+01 -.799E+01 -.536E+01 -.563E+00 0.506E-01 -.790E-03 0.816E-04 -.794E-04
-.213E+02 0.295E+02 -.112E+02 0.240E+02 -.330E+02 0.127E+02 -.292E+01 0.382E+01 -.167E+01 0.640E-03 -.352E-03 0.216E-03
-----------------------------------------------------------------------------------------------
-.650E+01 0.322E+01 -.332E+02 0.107E-13 -.711E-14 -.142E-13 0.651E+01 -.323E+01 0.332E+02 0.689E-03 -.174E-02 -.280E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.019562 0.085482 0.060574
20.25337 2.63380 6.36715 0.143159 -0.394764 2.223937
8.41244 2.13721 10.66844 -0.113284 0.350972 -0.033180
21.91869 7.83807 1.23498 0.201525 -0.239669 0.113830
2.62495 16.03604 7.78781 -0.106710 0.282961 0.254042
3.00976 12.06368 10.18806 1.717111 -0.198207 3.253413
15.05995 11.68803 9.28579 -0.012516 -0.019514 -0.046501
0.60591 9.63498 5.53991 -0.046731 0.989741 2.605638
11.65810 4.84920 3.09282 0.023219 0.025522 -0.011861
20.25414 2.29650 8.24376 0.151751 0.394050 -2.181116
16.36562 5.21646 12.57506 -0.873076 0.336211 0.809265
14.80304 2.42350 0.44478 -0.005091 0.077757 -0.019285
8.52865 8.21277 12.86974 -0.294232 0.026610 -0.156452
8.57822 10.30571 17.51651 0.014704 0.047905 0.030724
10.68700 5.00325 3.67319 -0.009306 -0.018486 -0.023973
9.95568 13.87218 1.06052 -0.032121 -0.085179 0.034305
6.06490 3.79589 2.14805 -0.039189 -0.011794 0.024546
3.46147 3.11305 10.69934 -0.077432 -0.240592 -0.363070
7.73527 4.51711 10.78550 0.757279 -0.568426 -0.160419
14.60269 5.84739 14.29471 0.366185 -0.000911 -1.090454
16.70629 9.50526 14.68713 -0.015761 -0.026261 -0.011275
0.59776 10.11612 6.75542 -0.000809 -1.015034 -2.591424
8.43241 4.15278 10.62122 -0.703140 0.148648 0.165286
5.11526 7.65089 13.58885 0.322542 0.052699 -0.072892
15.78914 11.10257 9.93726 0.035640 0.046203 -0.011863
3.73468 12.01583 11.47885 -1.806610 0.137566 -3.201258
11.95300 7.14443 11.54445 -1.986759 -0.172293 -0.159683
15.08415 15.12602 6.71900 0.020403 -0.044313 0.040240
17.90327 8.92522 6.55070 0.017388 0.032879 0.020178
-0.10739 6.33057 9.36886 -0.020502 -0.026462 -0.026995
0.38652 9.61652 11.98739 0.143374 0.072387 -0.102856
6.84296 13.76019 8.64845 0.073378 -0.132670 0.218558
2.29886 2.09079 3.63408 0.017731 -0.000204 0.126937
2.25946 12.66705 0.62872 -0.005148 -0.009740 -0.007471
8.24250 11.16131 10.64392 -0.117453 0.010326 -0.082148
12.70504 7.25938 13.03029 0.521838 -0.390444 0.137956
12.66883 7.22448 11.59412 1.923777 0.203120 0.375460
0.58010 6.97113 1.61498 -0.204693 0.273926 -0.140712
-----------------------------------------------------------------------------------
total drift: 0.014124 -0.005776 -0.003557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.2440822788 eV
energy without entropy= -52.8539587193 energy(sigma->0) = -53.78070776
d Force =-0.3304791E-01[-0.227E+00, 0.161E+00] d Energy =-0.1175218E-01-0.213E-01
d Force = 0.9957602E+01[ 0.906E+01, 0.109E+02] d Ewald = 0.9923686E+01 0.339E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.321E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 22.1941
eigenvalue spectrum of G is174.2263 51.9921 51.9921 16.1925 16.1925 5.2192 5.2192 5.8976 1.8915 1.8915
0.5473 0.5652 0.5652 0.4034 0.1158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1033474E+00 (-0.3308887E+01)
number of electron 88.0000031 magnetization
augmentation part 1.8300475 magnetization
free energy = -0.541407263548E+02 energy without entropy= -0.527134233303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2957888E+01 (-0.6590085E+00)
number of electron 88.0000021 magnetization
augmentation part 2.2878063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0750
0.0750
free energy = -0.570986143739E+02 energy without entropy= -0.563179510639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.9386987E-01 (-0.7059504E+00)
number of electron 88.0000074 magnetization
augmentation part 1.4897486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0678
0.1098 0.0259
free energy = -0.570047445078E+02 energy without entropy= -0.560475848880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2157537E+01 (-0.3748921E+00)
number of electron 88.0000039 magnetization
augmentation part 2.2633672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0704
0.1495 0.0410 0.0208
free energy = -0.548472079144E+02 energy without entropy= -0.539915970057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6195035E+00 (-0.1597718E+00)
number of electron 88.0000027 magnetization
augmentation part 1.5298213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0631
0.1414 0.0668 0.0252 0.0190
free energy = -0.542277043918E+02 energy without entropy= -0.529618535928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2080554E-01 (-0.8340485E-01)
number of electron 88.0000039 magnetization
augmentation part 2.0453632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0725
0.1418 0.1418 0.0385 0.0202 0.0202
free energy = -0.542068988530E+02 energy without entropy= -0.529754512029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2302949E-01 (-0.7624136E-01)
number of electron 88.0000034 magnetization
augmentation part 1.7724666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0914
0.2103 0.2103 0.0570 0.0316 0.0197 0.0197
free energy = -0.542299283415E+02 energy without entropy= -0.527853648461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1684656E+00 (-0.1000467E+00)
number of electron 88.0000021 magnetization
augmentation part 1.7942075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1003
0.3216 0.2070 0.0789 0.0366 0.0202 0.0202 0.0173
free energy = -0.543983938958E+02 energy without entropy= -0.530342949685E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.7225159E-01 (-0.9760409E-01)
number of electron 88.0000034 magnetization
augmentation part 1.8379148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1206
0.5841 0.1259 0.1259 0.0426 0.0308 0.0198 0.0198 0.0160
free energy = -0.543261423045E+02 energy without entropy= -0.530541664378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1133913E+00 (-0.6697736E-01)
number of electron 88.0000028 magnetization
augmentation part 1.7648863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
0.6749 0.1308 0.1308 0.0500 0.0409 0.0276 0.0197 0.0197 0.0158
free energy = -0.542127510315E+02 energy without entropy= -0.528335544416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3866589E-01 (-0.3279911E-01)
number of electron 88.0000028 magnetization
augmentation part 1.8825358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1418
0.8064 0.1717 0.1717 0.1025 0.0462 0.0382 0.0262 0.0197 0.0197 0.0158
free energy = -0.541740851426E+02 energy without entropy= -0.527480465652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2234713E-01 (-0.2604809E-01)
number of electron 88.0000034 magnetization
augmentation part 1.8545836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.8906 0.1952 0.1952 0.1233 0.0570 0.0405 0.0365 0.0263 0.0197 0.0197
0.0158
free energy = -0.541964322749E+02 energy without entropy= -0.528646285286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8654848E-02 (-0.1400789E-01)
number of electron 88.0000036 magnetization
augmentation part 2.0131473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.8918 0.1886 0.1662 0.1662 0.0639 0.0441 0.0350 0.0158 0.0197 0.0197
0.0292 0.0252
free energy = -0.542050871226E+02 energy without entropy= -0.529364521646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1814206E-01 (-0.6904339E-02)
number of electron 88.0000035 magnetization
augmentation part 1.8777655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.8528 0.3517 0.1508 0.1508 0.0959 0.0531 0.0433 0.0373 0.0197 0.0197
0.0158 0.0261 0.0295
free energy = -0.541869450630E+02 energy without entropy= -0.528388268485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6455826E-02 (-0.9043614E-02)
number of electron 88.0000035 magnetization
augmentation part 1.9835239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1468
0.6608 0.6608 0.1618 0.1618 0.1116 0.0682 0.0483 0.0399 0.0361 0.0158
0.0197 0.0197 0.0266 0.0244
free energy = -0.541934008895E+02 energy without entropy= -0.528724014796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8184135E-02 (-0.3954024E-02)
number of electron 88.0000034 magnetization
augmentation part 1.8934318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1799
0.9150 0.9150 0.1730 0.1730 0.1517 0.0899 0.0564 0.0452 0.0383 0.0348
0.0158 0.0197 0.0197 0.0268 0.0250
free energy = -0.541852167550E+02 energy without entropy= -0.528256046140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1727769E-02 (-0.6421237E-02)
number of electron 88.0000032 magnetization
augmentation part 1.8606758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1959
1.0712 1.0712 0.2155 0.1663 0.1663 0.1016 0.0705 0.0507 0.0410 0.0380
0.0350 0.0158 0.0197 0.0197 0.0267 0.0250
free energy = -0.541869445239E+02 energy without entropy= -0.527877672451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1539583E-02 (-0.4691402E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8303421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2060
1.1700 1.1700 0.3059 0.1673 0.1673 0.1116 0.0900 0.0548 0.0452 0.0392
0.0392 0.0158 0.0197 0.0197 0.0339 0.0267 0.0249
free energy = -0.541884841070E+02 energy without entropy= -0.527776602494E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3668063E-03 (-0.4358639E-02)
number of electron 88.0000031 magnetization
augmentation part 1.8419700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2314
1.6496 1.0922 0.4761 0.1715 0.1715 0.1329 0.1023 0.0646 0.0500 0.0424
0.0158 0.0197 0.0197 0.0388 0.0336 0.0336 0.0267 0.0249
free energy = -0.541888509133E+02 energy without entropy= -0.527930506828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2947058E-02 (-0.4787483E-02)
number of electron 88.0000032 magnetization
augmentation part 1.8752794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2336
1.9107 1.0045 0.5008 0.1718 0.1718 0.1379 0.1048 0.0727 0.0585 0.0494
0.0158 0.0197 0.0197 0.0423 0.0387 0.0353 0.0268 0.0249 0.0316
free energy = -0.541859038554E+02 energy without entropy= -0.527878415064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 21) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3303712E-03 (-0.1807423E-02)
number of electron 88.0000032 magnetization
augmentation part 1.8727170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2304
1.9688 0.9616 0.5256 0.1719 0.1719 0.1668 0.1323 0.0981 0.0650 0.0504
0.0158 0.0197 0.0197 0.0431 0.0411 0.0381 0.0249 0.0268 0.0344 0.0317
free energy = -0.541855734842E+02 energy without entropy= -0.528134010035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5911719E-03 (-0.6039150E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8793066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
2.0819 0.8695 0.4623 0.4623 0.1727 0.1727 0.1379 0.1002 0.0706 0.0597
0.0490 0.0158 0.0197 0.0197 0.0433 0.0249 0.0268 0.0402 0.0377 0.0352
0.0314
free energy = -0.541861646561E+02 energy without entropy= -0.527985087746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5524320E-03 (-0.7243385E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8600827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
2.1161 0.7992 0.5470 0.5470 0.1728 0.1728 0.1385 0.0942 0.0942 0.0654
0.0560 0.0158 0.0197 0.0197 0.0486 0.0249 0.0268 0.0422 0.0395 0.0373
0.0351 0.0314
free energy = -0.541856122241E+02 energy without entropy= -0.527998286996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8027726E-04 (-0.2367527E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8513126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
2.1559 0.8090 0.6471 0.6471 0.2556 0.1705 0.1705 0.1366 0.1033 0.0779
0.0655 0.0539 0.0158 0.0197 0.0197 0.0482 0.0428 0.0249 0.0268 0.0395
0.0373 0.0351 0.0314
free energy = -0.541855319468E+02 energy without entropy= -0.527880282940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3905757E-03 (-0.1652519E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8499732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
2.2329 0.8880 0.8880 0.8335 0.3306 0.1712 0.1712 0.1370 0.1032 0.0848
0.0701 0.0644 0.0539 0.0158 0.0197 0.0197 0.0482 0.0426 0.0249 0.0268
0.0395 0.0373 0.0351 0.0314
free energy = -0.541859225225E+02 energy without entropy= -0.527899145194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3844039E-03 (-0.1786942E-03)
number of electron 88.0000032 magnetization
augmentation part 1.8437578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
2.2743 1.0174 1.0174 0.8166 0.3450 0.1714 0.1714 0.1366 0.1068 0.0951
0.0779 0.0650 0.0158 0.0197 0.0197 0.0554 0.0522 0.0480 0.0249 0.0268
0.0427 0.0395 0.0373 0.0351 0.0314
free energy = -0.541855381186E+02 energy without entropy= -0.527859103660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 27) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2738756E-03 (-0.8911773E-04)
number of electron 88.0000032 magnetization
augmentation part 1.8563892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
2.2946 1.0445 1.0445 0.8130 0.3426 0.1715 0.1715 0.1366 0.1120 0.0915
0.0915 0.0778 0.0648 0.0158 0.0197 0.0197 0.0538 0.0510 0.0486 0.0249
0.0268 0.0427 0.0395 0.0373 0.0351 0.0314
free energy = -0.541852642430E+02 energy without entropy= -0.527933402136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1960271E-03 (-0.2462657E-04)
number of electron 88.0000032 magnetization
augmentation part 1.8536442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2692
2.3165 1.0997 1.0997 0.7792 0.3187 0.3187 0.1718 0.1718 0.1365 0.1120
0.1030 0.0791 0.0654 0.0158 0.0197 0.0197 0.0583 0.0535 0.0249 0.0268
0.0481 0.0314 0.0351 0.0373 0.0395 0.0426 0.0448
free energy = -0.541854602702E+02 energy without entropy= -0.527928968279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 29) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2328338E-04 (-0.1377333E-04)
number of electron 88.0000032 magnetization
augmentation part 1.8585878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2681
2.3358 1.1226 1.1226 0.7457 0.3798 0.3798 0.1717 0.1717 0.1365 0.1217
0.1038 0.0815 0.0741 0.0653 0.0158 0.0197 0.0197 0.0556 0.0526 0.0249
0.0268 0.0478 0.0314 0.0351 0.0373 0.0395 0.0426 0.0441
free energy = -0.541854835535E+02 energy without entropy= -0.527947198862E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 30) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4295425E-05 (-0.8743292E-05)
number of electron 88.0000032 magnetization
augmentation part 1.8585878 magnetization
free energy = -0.541854878490E+02 energy without entropy= -0.527954277712E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1373 2 -94.9030 3 -62.9162 4 -62.1294 5 -62.9502
6 -62.5400 7 -62.0916 8 -62.2653 9 -62.1112 10 -60.5548
11 -80.1420 12 -80.0473 13 -79.9924 14 -79.9843 15 -43.4239
16 -41.8886 17 -41.5055 18 -41.4397 19 -42.8290 20 -42.2316
21 -41.7154 22 -42.2945 23 -42.7631 24 -41.8410 25 -43.3530
26 -41.6666 27 -43.9167 28 -41.6438 29 -41.4743 30 -41.6032
31 -41.5374 32 -41.5090 33 -41.4760 34 -41.6017 35 -41.7745
36 -43.0955 37 -43.9667 38 -43.2640
E-fermi : -5.8012 XC(G=0): -2.0942 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7466 2.00000
2 -20.6819 2.00000
3 -20.6746 2.00000
4 -20.6641 2.00000
5 -16.3936 2.00000
6 -16.3482 2.00000
7 -16.2890 2.00000
8 -15.5291 2.00000
9 -15.0548 2.00000
10 -14.9126 2.00000
11 -14.6307 2.00000
12 -14.2457 2.00000
13 -12.8506 2.00000
14 -12.7509 2.00000
15 -11.2081 2.00000
16 -9.7883 2.00000
17 -8.0881 2.00000
18 -8.0735 2.00000
19 -8.0707 2.00000
20 -8.0683 2.00000
21 -7.8718 2.00000
22 -6.6274 2.00000
23 -6.0660 2.06827
24 -6.0195 2.06439
25 -5.9643 1.98798
26 -5.9535 1.95926
27 -5.9118 1.79551
28 -5.9080 1.77626
29 -5.9057 1.76425
30 -5.8944 1.70153
31 -5.8753 1.58225
32 -5.8707 1.55054
33 -5.8688 1.53763
34 -5.8631 1.49729
35 -5.8601 1.47580
36 -5.8533 1.42457
37 -5.8500 1.39974
38 -5.8484 1.38731
39 -5.8468 1.37516
40 -5.8387 1.31147
41 -5.8318 1.25583
42 -5.8218 1.17319
43 -5.8071 1.04978
44 -5.8046 1.02906
45 -5.7953 0.95054
46 -5.7890 0.89698
47 -5.7837 0.85282
48 -5.7729 0.76304
49 -5.7594 0.65458
50 -5.7566 0.63311
51 -5.7512 0.59099
52 -5.7375 0.49021
53 -5.7358 0.47806
54 -5.7316 0.44915
55 -5.7263 0.41258
56 -5.7249 0.40362
57 -5.7221 0.38526
58 -5.7204 0.37438
59 -5.7149 0.33979
60 -5.7113 0.31802
61 -5.7064 0.28906
62 -5.6965 0.23448
63 -5.6855 0.17964
64 -5.6614 0.08093
65 -5.6575 0.06763
66 -5.6271 -0.01195
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.990 27.900 0.000 0.000 0.000 0.001 0.000 0.000
27.900 38.944 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.000 0.001
0.000 0.000 0.000 4.399 0.000 0.000 8.210 0.000
0.000 0.000 0.001 0.000 4.398 0.001 0.000 8.207
0.001 0.001 8.208 0.000 0.001 15.328 0.001 0.002
0.000 0.000 0.000 8.210 0.000 0.001 15.332 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.327
total augmentation occupancy for first ion, spin component: 1
1.486 0.200 -0.025 -0.002 0.002 0.004 0.002 -0.000
0.200 0.028 0.007 -0.005 -0.002 0.001 0.000 -0.000
-0.025 0.007 0.478 -0.009 -0.034 0.031 -0.001 -0.001
-0.002 -0.005 -0.009 0.409 -0.002 -0.001 0.028 -0.000
0.002 -0.002 -0.034 -0.002 0.507 -0.001 -0.000 0.033
0.004 0.001 0.031 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -215.30932 -269.53733 -123.89510 -103.53246 -69.33060 -4.91545
Hartree 745.30593 723.15663 782.13798 -63.25830 -44.51505 -16.05790
E(xc) -294.82372 -295.32418 -294.30564 -0.48306 -0.11385 0.29584
Local -1395.44894 -1319.69315 -1549.32184 167.15659 116.83667 13.06176
n-local -18.43450 -11.07619 -16.96747 3.14575 0.69753 -3.23165
augment 11.38582 11.71926 11.32259 0.08554 0.03991 0.42629
Kinetic 1149.03087 1141.63067 1161.62729 -1.31815 -3.37881 9.06573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.3875721 -13.2180000 -23.4958830 1.7959165 0.2357879 -1.3553902
in kB -4.0095126 -4.2782990 -7.6049639 0.5812882 0.0763180 -0.4387021
external PRESSURE = -5.2975918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.253E+01 -.356E+00 0.815E+01 -.259E+01 0.148E+00 -.823E+01 0.651E-01 0.279E+00 0.165E+00 0.124E-01 0.123E-01 -.186E-01
0.783E+01 -.100E+02 0.671E+02 -.797E+01 0.954E+01 -.645E+02 0.280E+00 0.681E-01 -.414E+00 0.657E-02 0.664E-02 -.105E-01
-.441E+01 0.261E+02 0.114E+01 0.474E+01 -.280E+02 -.988E+00 -.437E+00 0.228E+01 -.185E+00 -.604E-02 -.527E-02 0.916E-03
0.172E+02 -.175E+02 0.122E+02 -.271E+02 0.305E+02 -.177E+02 0.101E+02 -.132E+02 0.565E+01 -.227E-02 -.479E-02 -.132E-01
-.680E+01 -.914E+00 0.582E+01 0.702E+01 0.260E+00 -.625E+01 -.351E+00 0.929E+00 0.654E+00 0.174E-01 0.117E-01 0.102E-01
0.106E+02 -.429E+00 0.570E+01 -.159E+02 0.834E+00 -.156E+02 0.696E+01 -.653E+00 0.132E+02 0.186E-01 0.161E-01 -.374E-03
0.148E+02 -.176E+02 0.184E+02 -.263E+02 0.263E+02 -.282E+02 0.116E+02 -.870E+01 0.977E+01 -.129E-01 -.895E-02 0.698E-02
0.349E+01 0.296E+01 0.189E+02 -.318E+01 -.783E+01 -.318E+02 -.375E+00 0.581E+01 0.155E+02 0.675E-02 -.667E-03 -.683E-02
-.200E+02 0.601E+01 -.307E+00 0.352E+02 -.831E+01 -.869E+01 -.152E+02 0.229E+01 0.897E+01 -.965E-02 0.171E-01 -.412E-02
0.814E+01 0.114E+02 -.512E+02 -.832E+01 -.128E+02 0.581E+02 0.323E+00 0.179E+01 -.905E+01 0.127E-01 0.499E-02 0.162E-01
-.263E+02 -.290E+01 0.185E+02 0.280E+02 0.189E+01 -.198E+02 -.258E+01 0.133E+01 0.208E+01 -.369E-02 0.736E-02 0.328E-02
-.706E+01 0.331E+02 -.153E+02 0.727E+01 -.332E+02 0.151E+02 -.213E+00 0.184E+00 0.133E+00 -.273E-02 0.692E-02 -.153E-01
0.527E+01 -.577E+01 -.982E+00 -.490E+01 0.605E+01 0.178E+01 -.645E+00 -.289E+00 -.999E+00 -.307E-03 0.298E-01 0.407E-01
-.167E+00 -.153E+02 -.141E+02 0.148E+00 0.154E+02 0.136E+02 0.356E-01 0.236E-01 0.519E+00 0.138E-01 -.153E-02 0.113E-01
0.322E+02 -.348E+01 -.214E+02 -.367E+02 0.416E+01 0.241E+02 0.448E+01 -.709E+00 -.266E+01 -.979E-02 0.672E-02 0.309E-02
-.111E+01 -.299E+01 -.293E+00 0.108E+01 0.289E+01 0.327E+00 0.210E-03 0.273E-01 -.395E-02 -.459E-02 -.129E-01 0.509E-02
0.172E+01 0.224E+01 -.310E+00 -.176E+01 -.226E+01 0.313E+00 0.558E-02 0.853E-02 0.229E-01 0.330E-02 0.140E-02 -.882E-03
0.106E+01 -.168E+01 -.420E+01 -.115E+01 0.147E+01 0.391E+01 0.136E-01 -.223E-01 -.545E-01 0.169E-02 -.180E-02 -.220E-02
0.192E+02 -.117E+02 -.337E+01 -.217E+02 0.129E+02 0.404E+01 0.357E+01 -.198E+01 -.899E+00 -.168E-02 -.327E-02 0.659E-03
0.444E+01 -.624E+01 -.906E+01 -.408E+01 0.617E+01 0.812E+01 -.318E-01 0.757E-01 -.134E+00 0.629E-02 -.372E-03 -.482E-02
-.156E+01 -.454E+01 -.251E+01 0.156E+01 0.450E+01 0.251E+01 -.759E-02 0.135E-01 -.570E-02 -.342E-02 -.164E-02 -.435E-03
0.197E+01 -.114E+02 -.289E+02 -.200E+01 0.117E+02 0.296E+02 0.451E-01 -.122E+01 -.325E+01 0.197E-03 0.100E-01 0.272E-01
-.159E+02 -.336E+00 0.517E+01 0.185E+02 -.988E+00 -.576E+01 -.362E+01 0.160E+01 0.822E+00 -.913E-03 -.324E-02 0.606E-03
0.705E+01 0.183E+01 -.200E+01 -.671E+01 -.176E+01 0.194E+01 -.235E-01 -.126E-01 -.161E-01 0.300E-02 0.661E-03 0.354E-02
-.254E+02 0.180E+02 -.212E+02 0.288E+02 -.206E+02 0.242E+02 -.341E+01 0.272E+01 -.303E+01 0.327E-02 -.654E-02 0.733E-02
-.118E+02 0.421E-01 -.251E+02 0.112E+02 0.245E-01 0.239E+02 -.112E+01 0.102E+00 -.201E+01 0.178E-01 0.138E-02 0.235E-01
0.193E+02 0.208E+01 0.919E+01 -.284E+02 -.305E+01 -.100E+02 0.582E+01 0.658E+00 0.533E+00 0.247E-03 -.173E-03 -.167E-02
0.103E+01 -.136E+00 0.174E+01 -.101E+01 0.890E-01 -.170E+01 0.877E-02 -.964E-04 0.652E-02 -.340E-02 0.253E-03 -.111E-02
0.148E+01 -.207E+00 0.165E+01 -.146E+01 0.230E+00 -.165E+01 0.709E-02 0.122E-01 0.103E-01 -.438E-02 -.192E-02 0.426E-03
-.197E+00 -.140E+01 -.175E+01 0.160E+00 0.136E+01 0.175E+01 0.153E-01 0.125E-01 -.295E-01 0.332E-03 -.370E-02 0.275E-02
0.308E+01 0.250E+00 -.115E+01 -.297E+01 -.190E+00 0.107E+01 0.339E-01 0.170E-01 -.214E-01 -.235E-02 -.376E-02 0.230E-02
-.228E+01 -.216E+00 0.307E+01 0.235E+01 0.856E-01 -.287E+01 -.390E-02 -.741E-02 0.237E-01 0.387E-02 0.437E-03 -.127E-02
-.802E+00 0.569E+00 0.421E+01 0.828E+00 -.580E+00 -.411E+01 -.115E-01 0.955E-02 0.339E-01 0.292E-02 -.128E-02 0.145E-02
0.117E+01 -.254E+01 -.929E+00 -.117E+01 0.254E+01 0.924E+00 -.238E-02 -.455E-02 -.270E-02 0.506E-02 0.792E-03 0.180E-03
-.160E+01 -.504E+01 0.260E+01 0.150E+01 0.504E+01 -.263E+01 -.196E-01 0.435E-02 -.596E-01 0.178E-02 0.302E-02 0.909E-04
-.229E+01 -.414E+01 -.971E+01 0.277E+01 0.381E+01 0.102E+02 0.550E-01 -.586E-01 -.335E+00 0.169E-02 0.869E-03 0.247E-02
-.213E+02 -.387E+01 0.825E+01 0.303E+02 0.483E+01 -.781E+01 -.580E+01 -.612E+00 0.227E-02 0.235E-02 -.385E-03 -.213E-02
-.213E+02 0.295E+02 -.112E+02 0.240E+02 -.331E+02 0.128E+02 -.292E+01 0.383E+01 -.168E+01 0.582E-02 -.778E-02 -.444E-03
-----------------------------------------------------------------------------------------------
-.667E+01 0.329E+01 -.333E+02 -.462E-13 0.711E-14 -.142E-13 0.662E+01 -.336E+01 0.332E+02 0.798E-01 0.685E-01 0.864E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.018739 0.083945 0.062425
20.25798 2.63947 6.36708 0.147969 -0.412730 2.231033
8.41147 2.13926 10.66719 -0.114180 0.381083 -0.031749
21.91909 7.83805 1.23510 0.190391 -0.226194 0.107009
2.61072 15.99993 7.77409 -0.117263 0.286780 0.239269
3.03089 12.06190 10.21668 1.708194 -0.232245 3.244182
15.05700 11.68984 9.28544 -0.007084 -0.024428 -0.041056
0.61285 9.66685 5.54500 -0.058454 0.930969 2.579463
11.65784 4.84988 3.09326 0.054798 0.020070 -0.030798
20.26163 2.29047 8.24250 0.150716 0.407145 -2.190499
16.36641 5.21065 12.57684 -0.853500 0.328073 0.786680
14.80431 2.43421 0.43665 -0.005352 0.081270 -0.021522
8.54575 8.20918 12.86301 -0.284722 0.027450 -0.158518
8.54060 10.32260 17.46904 0.029560 0.055951 0.028968
10.68769 5.00252 3.67234 -0.042344 -0.013459 -0.005027
9.95479 13.87137 1.06023 -0.034917 -0.089123 0.034757
6.06458 3.79587 2.14831 -0.039281 -0.011623 0.024297
3.43924 3.12539 10.68841 -0.073610 -0.233872 -0.347070
7.73069 4.52050 10.78712 1.014756 -0.718510 -0.222880
14.59284 5.84783 14.30040 0.338985 0.008884 -1.077005
16.70628 9.50505 14.68701 -0.015978 -0.026211 -0.011380
0.59893 10.12544 6.76263 0.010826 -0.955875 -2.564358
8.43727 4.14508 10.61960 -0.959258 0.271050 0.227380
5.11513 7.65063 13.58885 0.312910 0.050444 -0.071411
15.79061 11.10728 9.93485 0.030481 0.051696 -0.017743
3.74916 12.00150 11.49992 -1.796451 0.169904 -3.193110
11.96212 7.14824 11.54946 -3.292118 -0.317690 -0.277605
15.08487 15.11743 6.72575 0.020283 -0.046491 0.041668
17.90306 8.92549 6.55090 0.016076 0.032858 0.020007
-0.08800 6.31605 9.37736 -0.021572 -0.028884 -0.026611
0.38763 9.61682 11.98820 0.145211 0.073212 -0.101299
6.84584 13.75763 8.65290 0.073564 -0.137730 0.220443
2.29872 2.09022 3.63571 0.016625 -0.002138 0.130042
2.26003 12.66676 0.62657 -0.005537 -0.009786 -0.008237
8.24158 11.16185 10.64281 -0.118982 0.014423 -0.085361
12.70372 7.25706 13.02142 0.528628 -0.394689 0.195875
12.64907 7.22485 11.60138 3.225679 0.347166 0.444472
0.57992 6.97161 1.61430 -0.193787 0.259306 -0.134730
-----------------------------------------------------------------------------------
total drift: 0.029328 -0.004253 0.005848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.1854878490 eV
energy without entropy= -52.7954277712 energy(sigma->0) = -53.72213449
d Force =-0.5889788E-01[-0.811E-01,-0.367E-01] d Energy =-0.5859443E-01-0.303E-03
d Force =-0.2158886E+01[-0.221E+01,-0.211E+01] d Ewald =-0.2158306E+01-0.580E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.390E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.6170
eigenvalue spectrum of G is142.8291 48.9003 27.6677 18.6687 18.6687 6.0836 4.4118 4.4118 4.2983 1.0278
1.0278 0.3969 0.3969 0.2324 0.2324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1020957E+02 (-0.1575642E+03)
number of electron 87.9999984 magnetization
augmentation part 1.4055956 magnetization
free energy = -0.439759098353E+02 energy without entropy= -0.428704495439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1015308E+03 (-0.4827347E+02)
number of electron 88.0000008 magnetization
augmentation part 1.9269406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
0.3744
free energy = -0.145506728804E+03 energy without entropy= -0.145389803956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4102986E+02 (-0.2238465E+02)
number of electron 88.0000090 magnetization
augmentation part 2.1201238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2738
0.3066 0.2409
free energy = -0.104476864509E+03 energy without entropy= -0.104460994229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1269530E+02 (-0.1489356E+02)
number of electron 88.0000001 magnetization
augmentation part 3.1450561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2375
0.2603 0.2603 0.1919
free energy = -0.917815693899E+02 energy without entropy= -0.917262596488E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1118910E+02 (-0.4039528E+01)
number of electron 87.9999949 magnetization
augmentation part 2.1452389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1978
0.2797 0.2797 0.1470 0.0846
free energy = -0.805924730805E+02 energy without entropy= -0.808204346465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7318131E+01 (-0.4236611E+00)
number of electron 88.0000022 magnetization
augmentation part 2.6348578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
0.2557 0.2557 0.1837 0.0836 0.0636
free energy = -0.732743425151E+02 energy without entropy= -0.730313716331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2082055E+01 (-0.2898422E+00)
number of electron 88.0000003 magnetization
augmentation part 2.3855321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1732
0.3014 0.3014 0.1673 0.1673 0.0510 0.0510
free energy = -0.711922878122E+02 energy without entropy= -0.705790678265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4370854E+00 (-0.9602919E+00)
number of electron 88.0000050 magnetization
augmentation part 1.6247958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1842
0.3937 0.3937 0.1739 0.1739 0.0723 0.0545 0.0277
free energy = -0.716293732335E+02 energy without entropy= -0.713026839630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4163802E+01 (-0.1022365E+01)
number of electron 87.9999970 magnetization
augmentation part 3.1168033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
0.4800 0.4800 0.1894 0.1894 0.0927 0.0520 0.0520 0.0280
free energy = -0.674655713380E+02 energy without entropy= -0.670666666629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3828341E+01 (-0.7856767E+00)
number of electron 88.0000061 magnetization
augmentation part 1.0135455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1862
0.5099 0.5099 0.1717 0.1717 0.1314 0.0583 0.0583 0.0372 0.0272
free energy = -0.636372300213E+02 energy without entropy= -0.629715123956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2146462E+01 (-0.5852188E+00)
number of electron 88.0000043 magnetization
augmentation part 1.6894702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1981
0.5649 0.5649 0.1967 0.1967 0.1994 0.0912 0.0489 0.0489 0.0420 0.0276
free energy = -0.614907675987E+02 energy without entropy= -0.606374707295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1486622E+01 (-0.4141795E+00)
number of electron 87.9999995 magnetization
augmentation part 2.0943428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2000
0.6200 0.6200 0.2185 0.2067 0.2067 0.0947 0.0793 0.0454 0.0454 0.0359
0.0277
free energy = -0.600041454942E+02 energy without entropy= -0.592365299376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1331990E+01 (-0.5194461E+00)
number of electron 88.0000014 magnetization
augmentation part 1.6940021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
0.6622 0.6622 0.2219 0.2219 0.2006 0.1184 0.0956 0.0507 0.0507 0.0273
0.0350 0.0329
free energy = -0.586721559083E+02 energy without entropy= -0.577688315322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1773555E+01 (-0.2371166E+00)
number of electron 88.0000000 magnetization
augmentation part 2.3570960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
0.6906 0.6906 0.2152 0.2152 0.2155 0.1305 0.1305 0.0720 0.0500 0.0500
0.0274 0.0344 0.0344
free energy = -0.568986008037E+02 energy without entropy= -0.560198083790E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2645682E+00 (-0.1418303E+00)
number of electron 88.0000016 magnetization
augmentation part 1.6734023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.7978 0.7978 0.3190 0.3190 0.1891 0.1891 0.1364 0.0699 0.0699 0.0484
0.0484 0.0273 0.0332 0.0332
free energy = -0.566340325956E+02 energy without entropy= -0.554397458709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1555505E+01 (-0.2649990E+00)
number of electron 88.0000020 magnetization
augmentation part 1.9408505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2203
0.8412 0.8412 0.3599 0.3599 0.1823 0.1823 0.1395 0.0903 0.0681 0.0491
0.0491 0.0472 0.0273 0.0334 0.0334
free energy = -0.550785279278E+02 energy without entropy= -0.540024508614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1091707E+01 (-0.1316915E+00)
number of electron 88.0000008 magnetization
augmentation part 1.7984287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2247
0.8672 0.8672 0.4024 0.4024 0.1932 0.1932 0.1843 0.1159 0.0722 0.0608
0.0492 0.0492 0.0438 0.0273 0.0332 0.0332
free energy = -0.539868212227E+02 energy without entropy= -0.528090871549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6584492E+00 (-0.3952642E+00)
number of electron 87.9999955 magnetization
augmentation part 1.4785161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2096
0.7762 0.7762 0.4083 0.4083 0.2108 0.2108 0.2164 0.1132 0.0763 0.0763
0.0555 0.0492 0.0492 0.0429 0.0273 0.0331 0.0331
free energy = -0.546452704172E+02 energy without entropy= -0.537139644022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4184903E+00 (-0.5471323E+00)
number of electron 87.9999994 magnetization
augmentation part 2.4536565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.7982 0.7982 0.3719 0.3719 0.3250 0.1978 0.1978 0.1104 0.0889 0.0889
0.0646 0.0487 0.0487 0.0273 0.0330 0.0330 0.0421 0.0398
free energy = -0.550637606735E+02 energy without entropy= -0.543025423616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5299638E-01 (-0.1522493E+00)
number of electron 87.9999990 magnetization
augmentation part 2.6228299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2108
0.8461 0.8461 0.3973 0.3973 0.3687 0.1834 0.1834 0.1500 0.1276 0.0986
0.0673 0.0609 0.0486 0.0486 0.0273 0.0331 0.0331 0.0439 0.0439
free energy = -0.551167570544E+02 energy without entropy= -0.543292004497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1205793E+00 (-0.1395760E+00)
number of electron 87.9999996 magnetization
augmentation part 2.3284985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2161
0.8971 0.8971 0.4657 0.4657 0.2683 0.2387 0.1932 0.1932 0.1169 0.1169
0.0744 0.0579 0.0579 0.0486 0.0486 0.0478 0.0273 0.0330 0.0330 0.0416
free energy = -0.552373363860E+02 energy without entropy= -0.542496780019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2848742E+00 (-0.1806499E+00)
number of electron 88.0000027 magnetization
augmentation part 1.8082433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2364
0.9753 0.9753 0.6353 0.6353 0.2861 0.2861 0.1683 0.1683 0.1600 0.1366
0.0794 0.0724 0.0555 0.0555 0.0487 0.0487 0.0273 0.0330 0.0330 0.0439
0.0412
free energy = -0.549524622061E+02 energy without entropy= -0.537572616573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9097663E+00 (-0.9138084E-01)
number of electron 87.9999992 magnetization
augmentation part 2.1127604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2401
0.9655 0.9655 0.7400 0.7400 0.2981 0.2981 0.1744 0.1744 0.1466 0.1466
0.1034 0.0735 0.0735 0.0487 0.0487 0.0533 0.0533 0.0273 0.0330 0.0330
0.0442 0.0412
free energy = -0.540426959226E+02 energy without entropy= -0.530911805561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.9515166E+00 (-0.2374015E+00)
number of electron 87.9999964 magnetization
augmentation part 1.3896829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
0.9540 0.9540 0.7536 0.7536 0.3161 0.3161 0.1714 0.1714 0.1470 0.1470
0.1109 0.0779 0.0779 0.0562 0.0485 0.0485 0.0494 0.0494 0.0273 0.0330
0.0330 0.0409 0.0409
free energy = -0.549942125473E+02 energy without entropy= -0.538806998662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 25) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.6451987E+00 (-0.5339519E-01)
number of electron 87.9999968 magnetization
augmentation part 1.2882376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2253
0.9540 0.9540 0.7484 0.7484 0.3200 0.3200 0.1737 0.1737 0.1403 0.1403
0.1084 0.0801 0.0801 0.0539 0.0486 0.0486 0.0465 0.0465 0.0273 0.0330
0.0330 0.0415 0.0432 0.0432
free energy = -0.543490138513E+02 energy without entropy= -0.531467798742E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4592256E+00 (-0.4669185E-01)
number of electron 87.9999981 magnetization
augmentation part 1.6563129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.9563 0.9563 0.7425 0.7425 0.3447 0.3447 0.2006 0.2006 0.1883 0.1389
0.1389 0.1255 0.0874 0.0683 0.0683 0.0557 0.0557 0.0488 0.0488 0.0273
0.0330 0.0330 0.0469 0.0418 0.0418
free energy = -0.538897882694E+02 energy without entropy= -0.525452606736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2600610E-01 (-0.4125974E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8986897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
1.0863 1.0863 0.7843 0.7843 0.4079 0.4079 0.3103 0.2022 0.2022 0.1447
0.1447 0.1310 0.0946 0.0737 0.0737 0.0653 0.0550 0.0550 0.0488 0.0488
0.0273 0.0330 0.0330 0.0418 0.0418 0.0441
free energy = -0.538637821707E+02 energy without entropy= -0.525740828674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5573759E+00 (-0.1200236E+00)
number of electron 87.9999971 magnetization
augmentation part 1.4494242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2634
1.2365 1.2365 0.8335 0.8335 0.4528 0.4528 0.2770 0.2770 0.1935 0.1935
0.1439 0.1439 0.1202 0.0844 0.0691 0.0691 0.0624 0.0563 0.0563 0.0488
0.0488 0.0273 0.0330 0.0330 0.0446 0.0415 0.0415
free energy = -0.544211580314E+02 energy without entropy= -0.532938791856E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 29) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.2995297E+00 (-0.7893564E-01)
number of electron 87.9999981 magnetization
augmentation part 1.3981830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
1.4299 1.4299 0.8800 0.8800 0.5049 0.5049 0.3307 0.3307 0.1906 0.1906
0.1403 0.1403 0.1227 0.0812 0.0725 0.0697 0.0697 0.0488 0.0488 0.0557
0.0557 0.0580 0.0273 0.0330 0.0330 0.0443 0.0416 0.0416
free energy = -0.541216283150E+02 energy without entropy= -0.527735649631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2452471E+00 (-0.6350663E-01)
number of electron 87.9999997 magnetization
augmentation part 1.5436387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
1.4665 1.4665 0.8814 0.8814 0.5387 0.5387 0.3225 0.3225 0.1898 0.1898
0.1403 0.1403 0.1305 0.1305 0.0867 0.0717 0.0717 0.0635 0.0560 0.0560
0.0488 0.0488 0.0273 0.0534 0.0330 0.0330 0.0443 0.0416 0.0416
free energy = -0.538763811925E+02 energy without entropy= -0.524372896721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1691674E-01 (-0.1944683E-01)
number of electron 87.9999996 magnetization
augmentation part 1.6351457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
1.5066 1.5066 0.8865 0.8865 0.5956 0.5956 0.3307 0.3307 0.2691 0.1918
0.1918 0.1400 0.1400 0.1229 0.0871 0.0748 0.0675 0.0675 0.0663 0.0488
0.0488 0.0561 0.0561 0.0273 0.0330 0.0330 0.0539 0.0416 0.0416 0.0443
free energy = -0.538932979361E+02 energy without entropy= -0.524361693104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 32) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.3336160E+00 (-0.5953381E-01)
number of electron 87.9999976 magnetization
augmentation part 1.4660944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
1.7829 1.3121 0.8984 0.8984 0.6390 0.6390 0.3437 0.3437 0.2943 0.1940
0.1940 0.1411 0.1411 0.1203 0.1134 0.0829 0.0706 0.0706 0.0671 0.0605
0.0558 0.0558 0.0488 0.0488 0.0273 0.0330 0.0330 0.0501 0.0416 0.0416
0.0443
free energy = -0.542269139780E+02 energy without entropy= -0.529868498618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1435088E+00 (-0.2137952E-01)
number of electron 87.9999968 magnetization
augmentation part 1.3774935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
1.9716 1.2112 0.9070 0.9070 0.6647 0.6647 0.3570 0.3570 0.2779 0.1996
0.1996 0.1422 0.1422 0.1538 0.1230 0.0804 0.0734 0.0734 0.0743 0.0488
0.0488 0.0610 0.0560 0.0560 0.0273 0.0330 0.0330 0.0525 0.0525 0.0416
0.0416 0.0443
free energy = -0.543704228198E+02 energy without entropy= -0.531339430704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 34) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1515300E+00 (-0.1706881E-01)
number of electron 87.9999969 magnetization
augmentation part 1.4144170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
2.0763 1.1514 0.9149 0.9149 0.6920 0.6920 0.3759 0.3759 0.2427 0.2427
0.1936 0.1936 0.1419 0.1419 0.1215 0.0852 0.0852 0.0719 0.0691 0.0691
0.0488 0.0488 0.0562 0.0562 0.0593 0.0273 0.0330 0.0330 0.0550 0.0416
0.0416 0.0441 0.0438
free energy = -0.542188928089E+02 energy without entropy= -0.529536832516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1348270E+00 (-0.1128380E-01)
number of electron 87.9999971 magnetization
augmentation part 1.5302822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2909
2.2306 1.0785 0.9205 0.9205 0.7311 0.7311 0.4186 0.4186 0.2919 0.2919
0.1881 0.1881 0.1408 0.1408 0.1231 0.1231 0.0891 0.0806 0.0688 0.0688
0.0660 0.0488 0.0488 0.0559 0.0559 0.0583 0.0273 0.0330 0.0330 0.0507
0.0443 0.0416 0.0416 0.0420
free energy = -0.540840657607E+02 energy without entropy= -0.527653218893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2400088E+00 (-0.1993350E-01)
number of electron 87.9999989 magnetization
augmentation part 1.7789591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
2.2392 1.0821 0.9200 0.9200 0.7537 0.7537 0.4181 0.4181 0.2864 0.2864
0.1857 0.1857 0.1403 0.1403 0.1287 0.1287 0.1244 0.0832 0.0764 0.0706
0.0706 0.0639 0.0488 0.0488 0.0560 0.0560 0.0579 0.0273 0.0330 0.0330
0.0514 0.0443 0.0416 0.0416 0.0404
free energy = -0.538440570045E+02 energy without entropy= -0.524292036819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 37) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2498947E-01 (-0.9202799E-02)
number of electron 87.9999994 magnetization
augmentation part 1.7715613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
2.2582 1.0728 0.9205 0.9205 0.7673 0.7673 0.4160 0.4160 0.2786 0.2786
0.1795 0.1795 0.1574 0.1574 0.1402 0.1402 0.1247 0.0799 0.0783 0.0783
0.0677 0.0677 0.0671 0.0488 0.0488 0.0560 0.0560 0.0578 0.0273 0.0330
0.0330 0.0509 0.0443 0.0416 0.0416 0.0410
free energy = -0.538690464730E+02 energy without entropy= -0.524205413382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1887094E-01 (-0.2739540E-02)
number of electron 87.9999995 magnetization
augmentation part 1.7325250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2924
2.2892 1.0535 0.9328 0.9328 0.7848 0.7848 0.4463 0.4463 0.3490 0.3490
0.2713 0.2713 0.1886 0.1886 0.1408 0.1408 0.1209 0.1209 0.0869 0.0799
0.0695 0.0695 0.0656 0.0488 0.0488 0.0560 0.0560 0.0273 0.0330 0.0330
0.0584 0.0552 0.0514 0.0443 0.0416 0.0416 0.0407
free energy = -0.538879174126E+02 energy without entropy= -0.524195405700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 39) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8262363E-01 (-0.3436229E-01)
number of electron 87.9999987 magnetization
augmentation part 1.6197193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
2.3080 1.0397 0.9640 0.9640 0.8931 0.8931 0.5191 0.5191 0.3604 0.3604
0.2758 0.2758 0.1881 0.1881 0.1408 0.1408 0.1221 0.1221 0.0883 0.0826
0.0761 0.0700 0.0700 0.0656 0.0488 0.0488 0.0560 0.0560 0.0273 0.0330
0.0330 0.0581 0.0564 0.0511 0.0443 0.0416 0.0416 0.0408
free energy = -0.539705410460E+02 energy without entropy= -0.525475323109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9665216E-01 (-0.9429857E-02)
number of electron 87.9999996 magnetization
augmentation part 1.8026638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
2.3529 1.1328 1.1328 1.0284 0.8871 0.8871 0.5737 0.5737 0.3631 0.3631
0.2625 0.2625 0.2155 0.1862 0.1862 0.1407 0.1407 0.1245 0.1245 0.0936
0.0861 0.0804 0.0695 0.0695 0.0273 0.0653 0.0488 0.0488 0.0560 0.0560
0.0330 0.0330 0.0583 0.0555 0.0512 0.0443 0.0416 0.0416 0.0408
free energy = -0.538738888833E+02 energy without entropy= -0.524445697885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1577910E-01 (-0.3804738E-02)
number of electron 87.9999995 magnetization
augmentation part 1.6950996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
2.3863 1.2058 1.2058 0.9998 0.8905 0.8905 0.6308 0.6308 0.4134 0.3709
0.3709 0.2668 0.2668 0.1878 0.1878 0.1407 0.1407 0.1553 0.1212 0.1212
0.0877 0.0808 0.0808 0.0696 0.0696 0.0273 0.0653 0.0488 0.0488 0.0560
0.0560 0.0330 0.0330 0.0582 0.0557 0.0512 0.0443 0.0416 0.0416 0.0408
free energy = -0.538896679882E+02 energy without entropy= -0.524360735984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2934103E-02 (-0.3021672E-01)
number of electron 87.9999999 magnetization
augmentation part 1.8798409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
2.4231 1.2675 1.2675 0.9846 0.8883 0.8883 0.6718 0.6718 0.3770 0.3770
0.3803 0.2684 0.2684 0.1878 0.1878 0.1911 0.1407 0.1407 0.1308 0.1258
0.1258 0.0870 0.0807 0.0807 0.0696 0.0696 0.0273 0.0653 0.0488 0.0488
0.0560 0.0560 0.0330 0.0330 0.0582 0.0556 0.0512 0.0443 0.0416 0.0416
0.0408
free energy = -0.538867338857E+02 energy without entropy= -0.525313225436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 43) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7922120E-02 (-0.3797128E-02)
number of electron 88.0000001 magnetization
augmentation part 1.8972629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3229
2.4191 1.2860 1.2860 0.9992 0.8883 0.8883 0.6800 0.6800 0.3865 0.3865
0.3570 0.3570 0.2886 0.2886 0.2429 0.1873 0.1873 0.1407 0.1407 0.1330
0.1240 0.1240 0.0870 0.0806 0.0806 0.0696 0.0696 0.0273 0.0653 0.0488
0.0488 0.0560 0.0560 0.0330 0.0330 0.0582 0.0556 0.0512 0.0443 0.0416
0.0416 0.0408
free energy = -0.538788117661E+02 energy without entropy= -0.525195210180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 44) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2473253E-02 (-0.2894366E-02)
number of electron 87.9999999 magnetization
augmentation part 1.7914629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3373
2.4290 1.3694 1.3694 0.9965 0.8928 0.8928 0.8013 0.8013 0.5220 0.5220
0.3689 0.3689 0.2781 0.2781 0.2397 0.2397 0.1874 0.1874 0.1407 0.1407
0.1382 0.1241 0.1241 0.0870 0.0807 0.0807 0.0696 0.0696 0.0273 0.0653
0.0488 0.0488 0.0560 0.0560 0.0330 0.0330 0.0582 0.0556 0.0512 0.0443
0.0416 0.0416 0.0408
free energy = -0.538812850189E+02 energy without entropy= -0.524557306596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2110055E-02 (-0.8467781E-03)
number of electron 88.0000002 magnetization
augmentation part 1.8009477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.4727 1.4314 1.4314 0.9615 0.9256 0.9256 0.8936 0.8936 0.5390 0.5390
0.3624 0.3624 0.2862 0.2862 0.2779 0.2779 0.2443 0.1874 0.1874 0.1407
0.1407 0.1353 0.1242 0.1242 0.0870 0.0807 0.0807 0.0696 0.0696 0.0273
0.0653 0.0488 0.0488 0.0560 0.0560 0.0330 0.0330 0.0582 0.0556 0.0512
0.0443 0.0416 0.0416 0.0408
free energy = -0.538833950738E+02 energy without entropy= -0.524729815480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 46) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1689679E-02 (-0.1887248E-02)
number of electron 88.0000001 magnetization
augmentation part 1.8830732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3111
2.4239 1.2537 1.2537 0.8810 0.8810 0.6999 0.6999 0.4479 0.4479 0.4387
0.4387 0.3353 0.2142 0.2142 0.1709 0.1709 0.1506 0.1506 0.1009 0.0946
0.0130 0.0185 0.0217 0.0808 0.0759 0.0759 0.0715 0.0341 0.0341 0.0640
0.0381 0.0415 0.0415 0.0467 0.0467 0.0571 0.0571 0.0555 0.0540 0.0495
free energy = -0.538850847524E+02 energy without entropy= -0.525045525611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 47) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.3513048E-02 (-0.5561373E-03)
number of electron 88.0000000 magnetization
augmentation part 1.8810052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
2.4274 1.4212 1.4212 0.9388 0.9388 0.6486 0.6486 0.5094 0.5094 0.4454
0.4454 0.3776 0.3776 0.2950 0.1804 0.1804 0.1856 0.1425 0.1425 0.0992
0.0935 0.0130 0.0187 0.0216 0.0843 0.0724 0.0724 0.0746 0.0343 0.0343
0.0640 0.0381 0.0417 0.0417 0.0471 0.0471 0.0577 0.0577 0.0545 0.0540
0.0493
free energy = -0.538815717042E+02 energy without entropy= -0.525076384387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1515578E-03 (-0.8308921E-03)
number of electron 87.9999998 magnetization
augmentation part 1.8339188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
2.4206 1.4512 1.4512 1.0028 1.0028 0.7292 0.7292 0.4663 0.4663 0.5041
0.5041 0.4321 0.4321 0.3242 0.2558 0.1935 0.1935 0.1847 0.1396 0.1396
0.0989 0.0989 0.0130 0.0190 0.0216 0.0823 0.0725 0.0725 0.0741 0.0636
0.0354 0.0354 0.0377 0.0418 0.0418 0.0488 0.0488 0.0580 0.0580 0.0482
0.0537 0.0544
free energy = -0.538817232621E+02 energy without entropy= -0.524836656866E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 49) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1220361E-02 (-0.8382128E-05)
number of electron 87.9999999 magnetization
augmentation part 1.8497995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3470
2.4421 1.6619 1.2231 1.2231 0.8072 0.8072 0.6478 0.6478 0.5075 0.5075
0.5122 0.4639 0.4312 0.4312 0.3094 0.3094 0.1650 0.1650 0.1818 0.1482
0.1482 0.0991 0.0991 0.0131 0.0184 0.0229 0.0823 0.0749 0.0749 0.0732
0.0641 0.0347 0.0347 0.0379 0.0439 0.0439 0.0437 0.0486 0.0486 0.0574
0.0574 0.0553 0.0542
free energy = -0.538829436229E+02 energy without entropy= -0.524907888927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 50) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1138458E-03 ( 0.1363188E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8521694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
2.4576 1.7145 1.3206 1.3206 0.8272 0.8272 0.6828 0.6828 0.6484 0.5504
0.5504 0.5198 0.4198 0.4198 0.4056 0.3007 0.2576 0.1754 0.1754 0.1831
0.1382 0.1382 0.0992 0.0992 0.0131 0.0840 0.0202 0.0202 0.0770 0.0691
0.0691 0.0648 0.0351 0.0351 0.0577 0.0577 0.0386 0.0425 0.0425 0.0499
0.0499 0.0469 0.0543 0.0523
free energy = -0.538830574687E+02 energy without entropy= -0.524932610887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 51) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1505545E-03 (-0.9256615E-05)
number of electron 87.9999999 magnetization
augmentation part 1.8422951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.4159 2.1772 0.9242 0.9242 0.5436 0.5436 0.5648 0.5648 0.4403 0.4403
0.3911 0.3528 0.3528 0.2984 0.2102 0.2102 0.2035 0.1649 0.1104 0.1104
0.0938 0.0125 0.0165 0.0165 0.0795 0.0773 0.0273 0.0705 0.0348 0.0382
0.0382 0.0409 0.0409 0.0630 0.0531 0.0531 0.0496 0.0584 0.0584 0.0554
free energy = -0.538832080232E+02 energy without entropy= -0.524893003841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 52) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2850330E-03 ( 0.1598560E-04)
number of electron 87.9999998 magnetization
augmentation part 1.8351173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
2.4660 2.2227 1.0448 1.0448 0.6987 0.6987 0.5357 0.5357 0.4626 0.4626
0.4051 0.4051 0.4009 0.3131 0.2671 0.1822 0.1822 0.1644 0.1220 0.1035
0.1035 0.0922 0.0125 0.0142 0.0840 0.0806 0.0212 0.0717 0.0273 0.0342
0.0373 0.0373 0.0418 0.0418 0.0626 0.0493 0.0596 0.0563 0.0563 0.0541
0.0541
free energy = -0.538834930562E+02 energy without entropy= -0.524867057468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 53) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.2768082E-03 ( 0.1139723E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8481858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
3.0881 2.3617 1.2981 1.2981 0.8070 0.8070 0.5457 0.5457 0.5150 0.5150
0.4778 0.4117 0.3456 0.3456 0.2980 0.2658 0.2056 0.2056 0.1630 0.1202
0.0935 0.0935 0.0916 0.0125 0.0125 0.0784 0.0196 0.0726 0.0383 0.0383
0.0310 0.0310 0.0361 0.0344 0.0450 0.0623 0.0499 0.0584 0.0542 0.0542
0.0560 0.0560
free energy = -0.538832162480E+02 energy without entropy= -0.524903387336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 54) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7594253E-03 (-0.1037177E-03)
number of electron 88.0000000 magnetization
augmentation part 1.8655665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
3.0612 2.3753 1.2039 1.2039 1.0899 0.7922 0.7922 0.5590 0.5590 0.5642
0.4277 0.4183 0.3933 0.3933 0.3181 0.2675 0.2675 0.1383 0.1383 0.1640
0.1236 0.0966 0.0966 0.0926 0.0116 0.0125 0.0790 0.0209 0.0725 0.0326
0.0326 0.0382 0.0382 0.0370 0.0637 0.0520 0.0520 0.0535 0.0535 0.0588
0.0525 0.0525 0.0566
free energy = -0.538839756733E+02 energy without entropy= -0.524998175921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 55) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.6270534E-03 (-0.2805192E-03)
number of electron 87.9999998 magnetization
augmentation part 1.8390071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3936
3.3343 2.3940 1.2037 1.2037 1.2684 0.8305 0.8305 0.5566 0.5566 0.4800
0.4800 0.4284 0.4284 0.3854 0.3854 0.1383 0.1383 0.3138 0.2649 0.2550
0.1636 0.1238 0.1006 0.0117 0.0126 0.0930 0.0930 0.0209 0.0791 0.0740
0.0301 0.0327 0.0379 0.0379 0.0388 0.0632 0.0551 0.0551 0.0455 0.0589
0.0569 0.0531 0.0531 0.0533
free energy = -0.538833486199E+02 energy without entropy= -0.524872071180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 56) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2206619E-03 ( 0.9976046E-05)
number of electron 87.9999999 magnetization
augmentation part 1.8508666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3382
2.6387 2.2934 0.8506 0.8506 0.7793 0.7793 0.4751 0.4751 0.5150 0.4850
0.4180 0.4180 0.3419 0.3419 0.2267 0.1634 0.1634 0.1383 0.1026 0.1026
0.0952 0.0129 0.0146 0.0809 0.0203 0.0274 0.0274 0.0724 0.0724 0.0619
0.0619 0.0355 0.0384 0.0432 0.0432 0.0469 0.0498 0.0552 0.0552 0.0566
free energy = -0.538835692818E+02 energy without entropy= -0.524923843995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 57) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.6331425E-05 ( 0.2107599E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8463615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3557
2.8253 2.3230 0.9207 0.9207 0.8434 0.8434 0.6057 0.6057 0.5142 0.4775
0.4775 0.4194 0.3435 0.3307 0.3307 0.2165 0.1630 0.1630 0.1288 0.0958
0.0958 0.0115 0.0144 0.0162 0.0784 0.0784 0.0738 0.0738 0.0273 0.0341
0.0341 0.0661 0.0369 0.0369 0.0444 0.0444 0.0449 0.0533 0.0562 0.0570
0.0570
free energy = -0.538835629504E+02 energy without entropy= -0.524903235354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1715167E-04 ( 0.2260604E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8482517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3566
2.8225 2.3313 0.8784 0.8784 0.5599 0.7985 0.7985 0.5560 0.5560 0.5527
0.4793 0.4793 0.4106 0.4106 0.3511 0.3321 0.2114 0.1604 0.1604 0.1263
0.0977 0.0977 0.0141 0.0141 0.0122 0.0253 0.0319 0.0319 0.0800 0.0687
0.0687 0.0718 0.0718 0.0361 0.0361 0.0443 0.0470 0.0470 0.0629 0.0522
0.0565 0.0565
free energy = -0.538835801020E+02 energy without entropy= -0.524907184773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.7959115E-05 ( 0.2277304E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8479144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3649
2.6824 2.3170 0.9979 0.8718 0.8718 0.8442 0.8442 0.6671 0.6671 0.5357
0.4862 0.4173 0.4173 0.3625 0.3625 0.3442 0.2878 0.2055 0.1400 0.1400
0.1293 0.0864 0.0864 0.0880 0.0120 0.0158 0.0158 0.0755 0.0269 0.0269
0.0691 0.0655 0.0655 0.0443 0.0443 0.0357 0.0357 0.0473 0.0473 0.0432
0.0569 0.0569 0.0524
free energy = -0.538835721429E+02 energy without entropy= -0.524905031950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1487580E-04 ( 0.2207879E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8480338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4085
2.6407 2.3466 2.0201 1.1783 1.1783 0.8144 0.8144 0.7274 0.7274 0.5441
0.5441 0.4463 0.4463 0.4003 0.4003 0.3550 0.3550 0.3341 0.2058 0.1653
0.1299 0.0940 0.0940 0.0856 0.0856 0.0120 0.0161 0.0161 0.0780 0.0281
0.0281 0.0339 0.0339 0.0402 0.0402 0.0665 0.0665 0.0488 0.0488 0.0604
0.0604 0.0546 0.0546 0.0517
free energy = -0.538835572671E+02 energy without entropy= -0.524902962807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3502792E-04 ( 0.2312993E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8475718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
2.2263 1.9693 1.3028 1.3028 1.0904 1.0904 0.8311 0.5204 0.5204 0.4364
0.3969 0.3628 0.3628 0.3447 0.2951 0.1810 0.1810 0.1484 0.1273 0.1102
0.0889 0.0069 0.0105 0.0142 0.0761 0.0761 0.0241 0.0652 0.0652 0.0319
0.0360 0.0360 0.0358 0.0659 0.0462 0.0462 0.0614 0.0503 0.0547 0.0524
free energy = -0.538835222392E+02 energy without entropy= -0.524899216797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 62) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3393224E-04 ( 0.2383135E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8489583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3756
2.2070 2.2070 1.2018 1.2018 1.2084 1.2084 0.8448 0.5693 0.5319 0.5319
0.3492 0.3492 0.3924 0.3924 0.3494 0.2432 0.1687 0.1687 0.1421 0.1161
0.0973 0.0070 0.0103 0.0137 0.0881 0.0241 0.0750 0.0687 0.0681 0.0681
0.0300 0.0325 0.0354 0.0431 0.0431 0.0476 0.0476 0.0594 0.0560 0.0498
0.0524
free energy = -0.538835561714E+02 energy without entropy= -0.524903268208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 63) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2030093E-04 ( 0.2358203E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8487787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4332
4.4196 2.2560 1.6527 1.0960 1.0960 0.9288 0.9288 0.6628 0.5728 0.4324
0.4324 0.4175 0.3738 0.3738 0.3836 0.3495 0.2298 0.1694 0.1694 0.1399
0.1184 0.0072 0.0103 0.0143 0.0806 0.0806 0.0766 0.0669 0.0669 0.0701
0.0234 0.0312 0.0312 0.0325 0.0384 0.0456 0.0456 0.0599 0.0560 0.0500
0.0500 0.0525
free energy = -0.538835358705E+02 energy without entropy= -0.524898849111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1313824E-04 ( 0.2253875E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8476919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
4.4495 2.4151 1.8615 1.1963 1.1963 0.9021 0.9021 0.7339 0.5492 0.5043
0.5043 0.4589 0.4065 0.3847 0.3492 0.3071 0.3071 0.2310 0.1981 0.1525
0.1372 0.0915 0.0915 0.0066 0.0100 0.0147 0.0235 0.0766 0.0744 0.0707
0.0707 0.0310 0.0310 0.0325 0.0384 0.0384 0.0600 0.0600 0.0439 0.0498
0.0498 0.0555 0.0524
free energy = -0.538835227323E+02 energy without entropy= -0.524892554894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1635470E-04 ( 0.2249747E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8475346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
4.4105 2.7524 1.9963 1.2635 1.2635 0.8465 0.8465 0.7405 0.5601 0.5601
0.5513 0.3778 0.3778 0.4527 0.4100 0.3926 0.3292 0.3292 0.2497 0.1449
0.1449 0.1411 0.1146 0.0938 0.0077 0.0099 0.0151 0.0270 0.0270 0.0264
0.0761 0.0738 0.0322 0.0345 0.0381 0.0424 0.0424 0.0649 0.0613 0.0613
0.0541 0.0541 0.0538 0.0538
free energy = -0.538835063776E+02 energy without entropy= -0.524888435900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1846613E-04 ( 0.2022177E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8473802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
3.7956 3.7956 2.2403 0.9580 0.8853 0.8853 0.8516 0.5671 0.4462 0.4462
0.3774 0.3774 0.3808 0.3286 0.2223 0.2223 0.1343 0.1343 0.1556 0.1556
0.1139 0.1139 0.0076 0.0118 0.0152 0.0755 0.0755 0.0733 0.0733 0.0229
0.0319 0.0347 0.0347 0.0376 0.0627 0.0441 0.0479 0.0569 0.0527 0.0552
free energy = -0.538834879115E+02 energy without entropy= -0.524885689628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 67) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1797294E-04 ( 0.2019907E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8470438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4580
3.8258 3.8258 2.2717 0.9379 0.9379 0.9561 0.8712 0.6074 0.4604 0.4604
0.4124 0.3593 0.3593 0.2901 0.2901 0.2239 0.1351 0.1351 0.1635 0.1574
0.1147 0.1147 0.0077 0.0785 0.0785 0.0116 0.0154 0.0734 0.0734 0.0223
0.0296 0.0354 0.0354 0.0387 0.0387 0.0443 0.0627 0.0524 0.0573 0.0565
0.0549
free energy = -0.538834699385E+02 energy without entropy= -0.524881503596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 68) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1980682E-04 ( 0.1962708E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8471510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4557
3.8536 3.8536 2.2715 0.9730 0.9224 0.9224 0.7617 0.7301 0.5197 0.5197
0.4223 0.4223 0.3419 0.3419 0.2635 0.2193 0.2193 0.1535 0.1535 0.1566
0.0143 0.1143 0.1143 0.0077 0.0095 0.0830 0.0830 0.0167 0.0761 0.0236
0.0414 0.0414 0.0312 0.0330 0.0366 0.0682 0.0443 0.0596 0.0559 0.0559
0.0524 0.0560
free energy = -0.538834501317E+02 energy without entropy= -0.524879636193E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1838506E-04 ( 0.1893725E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8471099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4696
6.1761 2.4049 1.8750 1.1336 1.1336 0.9832 0.7832 0.6498 0.5276 0.5276
0.4570 0.3871 0.3398 0.3324 0.2801 0.2801 0.2174 0.2174 0.1616 0.0974
0.0974 0.0135 0.1175 0.1175 0.0078 0.0926 0.0105 0.0159 0.0228 0.0773
0.0773 0.0300 0.0343 0.0343 0.0423 0.0423 0.0692 0.0449 0.0596 0.0571
0.0571 0.0560 0.0516
free energy = -0.538834317466E+02 energy without entropy= -0.524877196675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 70) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1728359E-04 ( 0.1736014E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8470528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4631
6.1153 2.4066 1.9125 1.1102 1.1102 1.0782 0.7962 0.6577 0.5140 0.5140
0.4843 0.3765 0.3670 0.3670 0.2977 0.2458 0.2458 0.1971 0.1537 0.1537
0.0909 0.0909 0.1297 0.0091 0.1049 0.0036 0.0098 0.0171 0.0171 0.0751
0.0751 0.0688 0.0688 0.0298 0.0402 0.0402 0.0347 0.0347 0.0441 0.0626
0.0593 0.0593 0.0550 0.0523
free energy = -0.538834144631E+02 energy without entropy= -0.524874720338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 71) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1632084E-04 ( 0.1617099E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8470102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
5.3612 1.4121 1.4121 1.0948 0.8141 0.8141 0.5238 0.5238 0.3943 0.3529
0.3529 0.3166 0.3039 0.2652 0.2652 0.2049 0.2049 0.1786 0.0965 0.0965
0.1289 0.1048 0.0086 0.0850 0.0850 0.0814 0.0087 0.0129 0.0162 0.0162
0.0650 0.0588 0.0588 0.0535 0.0535 0.0273 0.0346 0.0346 0.0437 0.0437
free energy = -0.538833981422E+02 energy without entropy= -0.524872488792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 72) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1451091E-04 ( 0.1424226E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8469406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
5.4769 1.5385 1.5385 1.1210 0.8331 0.8331 0.5487 0.4614 0.3996 0.3996
0.3887 0.2616 0.2616 0.3166 0.3047 0.2499 0.2499 0.1869 0.1072 0.1072
0.1266 0.1082 0.0107 0.0893 0.0744 0.0744 0.0088 0.0154 0.0154 0.0132
0.0562 0.0562 0.0268 0.0598 0.0598 0.0580 0.0349 0.0349 0.0489 0.0437
0.0423
free energy = -0.538833836313E+02 energy without entropy= -0.524869924040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 73) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1387768E-04 ( 0.1339691E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8469213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
5.0035 1.2813 1.2813 1.1579 0.8367 0.8367 0.3625 0.3625 0.5530 0.4579
0.3796 0.3796 0.4020 0.3548 0.2589 0.2589 0.3171 0.1901 0.1901 0.1277
0.1277 0.1273 0.0197 0.0043 0.0933 0.0913 0.0067 0.0091 0.0162 0.0259
0.0259 0.0416 0.0416 0.0671 0.0671 0.0342 0.0400 0.0476 0.0476 0.0588
0.0588 0.0534
free energy = -0.538833697536E+02 energy without entropy= -0.524868006456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1230567E-04 ( 0.1222361E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8468890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4215
5.4194 1.7788 1.7788 1.1804 0.8466 0.8466 0.6229 0.4196 0.4196 0.4266
0.4266 0.4306 0.4306 0.2876 0.2876 0.3634 0.3235 0.2375 0.2375 0.1873
0.1291 0.0912 0.0912 0.0133 0.0133 0.0996 0.0927 0.0760 0.0081 0.0094
0.0143 0.0633 0.0603 0.0603 0.0256 0.0256 0.0544 0.0475 0.0475 0.0372
0.0372 0.0405 0.0341
free energy = -0.538833574480E+02 energy without entropy= -0.524865916351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 75) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1125102E-04 ( 0.1116233E-04)
number of electron 87.9999999 magnetization
augmentation part 1.8469198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
5.5189 1.6440 1.6440 1.4592 0.9183 0.7997 0.5112 0.5112 0.6247 0.5496
0.4858 0.4487 0.4487 0.4207 0.3625 0.3228 0.2680 0.2680 0.1927 0.1743
0.1743 0.1392 0.1005 0.1005 0.0973 0.0060 0.0060 0.0884 0.0088 0.0090
0.0751 0.0147 0.0255 0.0255 0.0370 0.0370 0.0333 0.0629 0.0609 0.0397
0.0474 0.0474 0.0541 0.0556
free energy = -0.538833461969E+02 energy without entropy= -0.524863825177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.9938134E-05 ( 0.9751501E-05)
number of electron 87.9999999 magnetization
augmentation part 1.8469198 magnetization
free energy = -0.538833362588E+02 energy without entropy= -0.524862068645E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0865 2 -95.0408 3 -62.8647 4 -62.0863 5 -62.9188
6 -62.4140 7 -62.0579 8 -62.3350 9 -62.0759 10 -60.6801
11 -80.1088 12 -80.0173 13 -79.9231 14 -79.9700 15 -43.3289
16 -41.8597 17 -41.4677 18 -41.4571 19 -42.5332 20 -42.1793
21 -41.6621 22 -41.9585 23 -42.4419 24 -41.7519 25 -43.2648
26 -41.8667 27 -43.7937 28 -41.5834 29 -41.4224 30 -41.5670
31 -41.5111 32 -41.4803 33 -41.4395 34 -41.5669 35 -41.7293
36 -43.4846 37 -43.8625 38 -43.2571
E-fermi : -5.7703 XC(G=0): -2.0987 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7145 2.00000
2 -20.6513 2.00000
3 -20.6390 2.00000
4 -20.6281 2.00000
5 -16.3176 2.00000
6 -16.2769 2.00000
7 -16.2726 2.00000
8 -15.2102 2.00000
9 -15.1421 2.00000
10 -14.8713 2.00000
11 -14.5476 2.00000
12 -14.2331 2.00000
13 -13.1268 2.00000
14 -12.7131 2.00000
15 -10.8552 2.00000
16 -9.9777 2.00000
17 -8.0498 2.00000
18 -8.0437 2.00000
19 -8.0400 2.00000
20 -7.9892 2.00000
21 -7.9326 2.00000
22 -6.5510 2.00000
23 -6.0413 2.06656
24 -5.9462 2.01540
25 -5.9305 1.98054
26 -5.9168 1.94157
27 -5.8896 1.83683
28 -5.8841 1.81142
29 -5.8807 1.79461
30 -5.8596 1.67880
31 -5.8547 1.64886
32 -5.8413 1.56073
33 -5.8366 1.52828
34 -5.8323 1.49781
35 -5.8251 1.44508
36 -5.8235 1.43309
37 -5.8191 1.39982
38 -5.8176 1.38825
39 -5.8144 1.36332
40 -5.8097 1.32647
41 -5.7950 1.20757
42 -5.7912 1.17561
43 -5.7755 1.04445
44 -5.7684 0.98360
45 -5.7648 0.95317
46 -5.7569 0.88691
47 -5.7529 0.85378
48 -5.7344 0.70190
49 -5.7295 0.66301
50 -5.7205 0.59266
51 -5.7177 0.57173
52 -5.7130 0.53624
53 -5.7109 0.52144
54 -5.7028 0.46317
55 -5.6966 0.42112
56 -5.6948 0.40865
57 -5.6934 0.39944
58 -5.6898 0.37644
59 -5.6889 0.37048
60 -5.6828 0.33243
61 -5.6727 0.27307
62 -5.6625 0.21841
63 -5.6555 0.18392
64 -5.6327 0.08877
65 -5.6280 0.07233
66 -5.5931 -0.01775
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.892 0.000 0.000 0.000 0.001 0.000 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.398 0.000 0.000 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.000 0.001 15.326 0.001 0.002
0.000 0.000 0.000 8.209 0.000 0.001 15.329 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.499 0.195 -0.023 -0.004 0.004 0.004 0.003 -0.001
0.195 0.026 0.006 -0.005 -0.003 0.001 0.000 -0.000
-0.023 0.006 0.479 -0.014 -0.031 0.030 -0.001 -0.001
-0.004 -0.005 -0.014 0.417 -0.005 -0.001 0.028 -0.001
0.004 -0.003 -0.031 -0.005 0.511 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -213.86083 -270.46573 -127.84829 -113.02630 -72.16360 -4.54205
Hartree 747.74710 724.17164 778.42495 -70.90033 -43.67933 -19.36798
E(xc) -294.22274 -294.75655 -293.62125 -0.51510 -0.23109 0.29839
Local -1401.99246 -1317.54155 -1542.39989 185.36518 121.60875 17.40183
n-local -16.64404 -9.29710 -16.45185 3.42941 2.11671 -2.98943
augment 11.51422 11.66944 11.19962 0.06167 0.03647 0.39162
Kinetic 1146.24057 1137.04014 1159.68235 -1.88862 -6.56241 8.07621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3118779 -13.2734186 -25.1080654 2.5259052 1.1255021 -0.7314245
in kB -4.9560290 -4.2962364 -8.1267825 0.8175653 0.3642937 -0.2367418
external PRESSURE = -5.7930160 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.222E+01 -.503E+00 0.931E+01 -.226E+01 0.331E+00 -.945E+01 0.425E-01 0.245E+00 0.214E+00 0.853E-02 -.809E-03 -.106E-02
0.933E+01 -.843E+01 0.612E+02 -.941E+01 0.826E+01 -.598E+02 0.313E+00 -.278E+00 0.121E+01 -.176E-01 0.579E-02 -.899E-02
-.396E+01 0.248E+02 0.172E+01 0.421E+01 -.267E+02 -.156E+01 -.368E+00 0.227E+01 -.196E+00 0.135E-01 0.424E-02 0.377E-02
0.176E+02 -.173E+02 0.113E+02 -.276E+02 0.303E+02 -.168E+02 0.101E+02 -.132E+02 0.558E+01 -.305E-02 0.101E-02 0.126E-02
-.644E+01 -.129E+01 0.612E+01 0.672E+01 0.726E+00 -.628E+01 -.434E+00 0.851E+00 0.270E+00 0.145E-02 -.352E-02 -.531E-02
0.117E+02 -.267E+01 0.781E+01 -.172E+02 0.446E+01 -.188E+02 0.696E+01 -.236E+01 0.140E+02 0.333E-02 -.139E-01 0.954E-02
0.150E+02 -.169E+02 0.181E+02 -.269E+02 0.252E+02 -.275E+02 0.120E+02 -.842E+01 0.944E+01 -.319E-02 -.681E-03 0.209E-03
0.327E+01 0.257E+00 0.174E+02 -.238E+01 -.242E+01 -.298E+02 -.110E+01 0.271E+01 0.156E+02 -.453E-02 -.565E-02 -.527E-02
-.195E+02 0.508E+01 -.123E+01 0.346E+02 -.716E+01 -.761E+01 -.152E+02 0.212E+01 0.890E+01 0.202E-02 -.395E-03 -.234E-02
0.675E+01 0.825E+01 -.462E+02 -.668E+01 -.953E+01 0.539E+02 0.162E-01 0.166E+01 -.102E+02 -.227E-01 0.463E-02 0.463E-02
-.269E+02 -.416E+01 0.194E+02 0.286E+02 0.318E+01 -.205E+02 -.248E+01 0.129E+01 0.175E+01 -.115E-01 -.766E-03 0.619E-02
-.629E+01 0.342E+02 -.166E+02 0.654E+01 -.344E+02 0.164E+02 -.249E+00 0.265E+00 0.111E+00 -.573E-02 0.399E-02 -.166E-02
0.485E+01 -.417E+01 0.313E+00 -.489E+01 0.457E+01 0.620E+00 -.116E+00 -.369E+00 -.113E+01 0.920E-02 -.478E-02 0.348E-02
0.897E+00 -.152E+02 -.178E+02 -.976E+00 0.151E+02 0.174E+02 0.116E+00 0.208E+00 0.454E+00 0.874E-02 -.286E-02 -.295E-02
0.321E+02 -.335E+01 -.213E+02 -.364E+02 0.396E+01 0.238E+02 0.441E+01 -.645E+00 -.259E+01 0.318E-02 -.242E-03 -.187E-02
-.179E+01 -.334E+01 -.666E+00 0.173E+01 0.319E+01 0.703E+00 0.282E-02 0.255E-01 -.130E-02 0.130E-02 0.157E-03 -.230E-03
0.168E+01 0.213E+01 -.435E+00 -.172E+01 -.215E+01 0.436E+00 0.631E-02 0.915E-02 0.227E-01 0.232E-02 0.999E-03 -.737E-03
0.877E+00 -.151E+01 -.351E+01 -.951E+00 0.135E+01 0.332E+01 0.185E-01 -.155E-01 -.388E-01 0.239E-02 0.379E-02 0.431E-02
0.178E+02 -.107E+02 -.289E+01 -.186E+02 0.111E+02 0.314E+01 0.289E+01 -.171E+01 -.741E+00 0.445E-02 -.181E-02 0.405E-03
0.444E+01 -.657E+01 -.824E+01 -.402E+01 0.645E+01 0.741E+01 -.359E-01 0.784E-01 -.124E+00 0.128E-04 -.126E-02 -.503E-03
-.151E+01 -.451E+01 -.251E+01 0.151E+01 0.447E+01 0.251E+01 -.103E-01 0.138E-01 -.665E-02 -.115E-02 -.610E-03 0.488E-04
0.349E+01 -.482E+01 -.281E+02 -.349E+01 0.476E+01 0.278E+02 0.178E+00 -.494E+00 -.282E+01 -.132E-02 -.237E-02 -.365E-02
-.144E+02 -.368E+00 0.499E+01 0.153E+02 -.126E+00 -.517E+01 -.294E+01 0.136E+01 0.665E+00 0.250E-02 -.378E-02 0.687E-03
0.649E+01 0.214E+01 -.170E+01 -.624E+01 -.210E+01 0.167E+01 -.273E-01 -.127E-01 -.173E-01 0.195E-02 0.235E-03 0.102E-02
-.262E+02 0.174E+02 -.203E+02 0.296E+02 -.199E+02 0.231E+02 -.348E+01 0.260E+01 -.288E+01 -.186E-02 0.214E-03 -.455E-03
-.119E+02 0.318E+01 -.272E+02 0.117E+02 -.309E+01 0.267E+02 -.129E+01 0.431E+00 -.249E+01 0.222E-02 -.232E-02 0.435E-02
0.153E+02 0.248E+01 0.110E+02 -.190E+02 -.287E+01 -.116E+02 0.400E+01 0.512E+00 0.709E+00 0.486E-03 -.458E-03 0.101E-02
0.109E+01 -.162E+00 0.181E+01 -.107E+01 0.110E+00 -.177E+01 0.103E-01 -.205E-03 0.665E-02 -.130E-02 -.572E-04 -.193E-03
0.136E+01 -.777E-01 0.162E+01 -.135E+01 0.989E-01 -.161E+01 0.517E-02 0.107E-01 0.103E-01 -.141E-02 -.367E-05 -.313E-03
-.325E-01 -.103E+01 -.132E+01 0.237E-01 0.102E+01 0.136E+01 0.161E-01 0.146E-01 -.244E-01 -.210E-02 0.238E-02 0.257E-03
0.328E+01 0.192E+00 -.850E+00 -.317E+01 -.167E+00 0.775E+00 0.342E-01 0.147E-01 -.197E-01 -.125E-02 -.720E-03 0.141E-02
-.239E+01 -.320E+00 0.334E+01 0.246E+01 0.190E+00 -.313E+01 -.357E-02 -.768E-02 0.249E-01 0.529E-02 -.435E-03 0.807E-03
-.870E+00 0.186E+00 0.413E+01 0.894E+00 -.215E+00 -.401E+01 -.138E-01 0.760E-02 0.363E-01 0.203E-03 0.175E-02 -.469E-02
0.148E+01 -.265E+01 -.944E+00 -.148E+01 0.264E+01 0.939E+00 -.252E-02 -.392E-02 -.607E-02 -.107E-03 -.119E-02 0.260E-03
-.169E+01 -.488E+01 0.289E+01 0.159E+01 0.490E+01 -.293E+01 -.209E-01 0.425E-02 -.610E-01 0.233E-02 -.119E-02 0.848E-03
-.339E+01 -.375E+01 -.115E+02 0.382E+01 0.345E+01 0.120E+02 0.532E-01 -.507E-01 -.750E+00 0.145E-03 -.727E-03 0.203E-03
-.190E+02 -.386E+01 0.888E+01 0.225E+02 0.426E+01 -.849E+01 -.400E+01 -.484E+00 0.176E+00 -.156E-03 -.618E-03 0.119E-02
-.212E+02 0.297E+02 -.114E+02 0.240E+02 -.334E+02 0.129E+02 -.294E+01 0.387E+01 -.166E+01 -.255E-02 0.326E-02 -.106E-02
-----------------------------------------------------------------------------------------------
-.642E+01 0.751E+01 -.334E+02 0.000E+00 0.213E-13 -.142E-13 0.645E+01 -.748E+01 0.334E+02 -.599E-02 -.187E-01 0.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013122 0.071939 0.078996
20.22099 2.58306 6.27250 0.211986 -0.440313 2.598238
8.41260 2.10754 10.65877 -0.100013 0.424429 -0.034700
21.92053 7.83939 1.23773 0.147166 -0.167657 0.087668
2.52924 15.70895 7.66748 -0.150916 0.279248 0.105304
3.22648 12.07031 10.44609 1.465400 -0.587880 2.980972
15.03332 11.68770 9.30107 0.096219 -0.100381 0.045021
0.67761 9.92101 5.51890 -0.213831 0.543324 3.216281
11.66570 4.85413 3.09165 -0.094638 0.043949 0.058531
20.28342 2.27054 8.22569 0.061507 0.384247 -2.579499
16.40892 5.17006 12.61469 -0.812269 0.306770 0.703108
14.81387 2.49789 0.38901 -0.009372 0.110931 -0.029625
8.70272 8.16802 12.83350 -0.156133 0.019533 -0.194454
8.23613 10.46436 17.08119 0.045473 0.097136 0.015219
10.68579 4.99746 3.67109 0.108727 -0.039326 -0.093850
9.95230 13.86935 1.05860 -0.060433 -0.121157 0.036066
6.06543 3.79620 2.14803 -0.037658 -0.010828 0.023763
3.24259 3.24009 10.60058 -0.053140 -0.163116 -0.232443
7.70376 4.55958 10.79482 2.115930 -1.354046 -0.491157
14.54374 5.81592 14.32141 0.385025 -0.039316 -0.954194
16.70761 9.50579 14.68724 -0.015112 -0.025095 -0.010957
0.59604 10.15841 6.87268 0.180427 -0.562431 -3.216810
8.46336 4.12690 10.61386 -2.070805 0.860524 0.491013
5.09609 7.63795 13.59050 0.222931 0.032275 -0.051756
15.79994 11.11710 9.93439 -0.074451 0.136631 -0.109356
3.85915 11.86383 11.66285 -1.538006 0.527995 -2.953854
11.84466 7.15986 11.54989 0.366172 0.125626 0.039450
15.08544 15.09683 6.74140 0.022537 -0.052738 0.046719
17.90211 8.92502 6.55068 0.006314 0.031748 0.020464
0.16820 6.29296 9.56346 0.004736 0.006224 0.017185
0.38483 9.61292 11.99324 0.143060 0.038063 -0.092703
6.85662 13.75847 8.66315 0.070626 -0.138428 0.232947
2.29729 2.09035 3.63865 0.010241 -0.019988 0.149470
2.25513 12.66836 0.62817 -0.004445 -0.010292 -0.011530
8.24518 11.16338 10.63904 -0.116958 0.026292 -0.098268
12.66010 7.27102 12.95174 0.480451 -0.352332 -0.239907
12.64503 7.26213 11.68157 -0.500316 -0.083832 0.561936
0.57947 6.97270 1.61112 -0.149556 0.202272 -0.113286
-----------------------------------------------------------------------------------
total drift: 0.017943 0.007618 -0.000260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.8833362588 eV
energy without entropy= -52.4862068645 energy(sigma->0) = -53.41762646
d Force =-0.2624499E+00[-0.628E+00, 0.103E+00] d Energy =-0.3021516E+00 0.397E-01
d Force = 0.3406394E+01[ 0.219E+01, 0.462E+01] d Ewald = 0.3433094E+01-0.267E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.358E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.6572
eigenvalue spectrum of G is 85.9365 51.5438 51.5438 30.2319 19.2926 9.0224 4.6375 4.6375 3.8020 1.1040
1.1040 0.8787 0.5866 0.1539 0.3833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.9415672E-01 (-0.5212960E+00)
number of electron 87.9999962 magnetization
augmentation part 1.8573243 magnetization
free energy = -0.537891894813E+02 energy without entropy= -0.524171856820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2765556E+01 (-0.4527648E+00)
number of electron 88.0000046 magnetization
augmentation part 0.8723474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0246
0.0246
free energy = -0.565547453526E+02 energy without entropy= -0.555499783121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1803194E+01 (-0.2414728E+00)
number of electron 87.9999941 magnetization
augmentation part 2.2394296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0344
0.0490 0.0199
free energy = -0.547515516438E+02 energy without entropy= -0.538724556763E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1028967E+01 (-0.1519506E+00)
number of electron 87.9999960 magnetization
augmentation part 2.1674335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0313
0.0524 0.0237 0.0180
free energy = -0.537225848028E+02 energy without entropy= -0.524924599804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6338760E-01 (-0.5902661E-01)
number of electron 87.9999973 magnetization
augmentation part 1.7006023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0339
0.0509 0.0509 0.0202 0.0137
free energy = -0.537859724053E+02 energy without entropy= -0.523482436199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9592857E-01 (-0.5652257E-01)
number of electron 87.9999955 magnetization
augmentation part 1.6503602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0509
0.1488 0.0539 0.0212 0.0174 0.0132
free energy = -0.538819009748E+02 energy without entropy= -0.525022897652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2803094E-01 (-0.9456162E-01)
number of electron 87.9999959 magnetization
augmentation part 1.9456578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0669
0.2600 0.0552 0.0351 0.0208 0.0176 0.0124
free energy = -0.538538700333E+02 energy without entropy= -0.526476096089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.5206765E-01 (-0.4924942E-01)
number of electron 87.9999966 magnetization
augmentation part 1.8097569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0801
0.3490 0.0828 0.0489 0.0304 0.0202 0.0172 0.0124
free energy = -0.538018023832E+02 energy without entropy= -0.524299322800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4156196E-01 (-0.2811387E-01)
number of electron 87.9999963 magnetization
augmentation part 1.7701936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0887
0.4413 0.1167 0.0505 0.0327 0.0124 0.0172 0.0194 0.0194
free energy = -0.538433643384E+02 energy without entropy= -0.523887996701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2248562E-01 (-0.2103648E-01)
number of electron 87.9999962 magnetization
augmentation part 1.9854593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1031
0.5824 0.1602 0.0518 0.0401 0.0297 0.0203 0.0174 0.0124 0.0137
free energy = -0.538208787154E+02 energy without entropy= -0.524693491427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3314785E-01 (-0.2022314E-01)
number of electron 87.9999964 magnetization
augmentation part 1.8414230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1156
0.7111 0.1941 0.0708 0.0495 0.0386 0.0280 0.0203 0.0173 0.0124 0.0135
free energy = -0.537877308677E+02 energy without entropy= -0.523870925073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7431978E-02 (-0.8456627E-02)
number of electron 87.9999964 magnetization
augmentation part 1.8623136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1227
0.7501 0.2608 0.1129 0.0540 0.0470 0.0342 0.0273 0.0203 0.0173 0.0124
0.0135
free energy = -0.537951628458E+02 energy without entropy= -0.524200270708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3985232E-02 (-0.6685096E-02)
number of electron 87.9999963 magnetization
augmentation part 1.8966293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1364
0.7083 0.4990 0.1476 0.0665 0.0513 0.0397 0.0340 0.0274 0.0203 0.0173
0.0124 0.0135
free energy = -0.537991480777E+02 energy without entropy= -0.524018049325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3019954E-02 (-0.5480519E-02)
number of electron 87.9999964 magnetization
augmentation part 1.8357304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1394
0.6561 0.6561 0.1495 0.0849 0.0523 0.0523 0.0349 0.0349 0.0272 0.0203
0.0173 0.0124 0.0135
free energy = -0.537961281242E+02 energy without entropy= -0.524233668405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2774938E-02 (-0.3899524E-02)
number of electron 87.9999964 magnetization
augmentation part 1.8442433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1398
0.6774 0.6774 0.1441 0.1441 0.0629 0.0522 0.0383 0.0383 0.0319 0.0272
0.0203 0.0173 0.0124 0.0135
free energy = -0.537933531863E+02 energy without entropy= -0.523966072161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1900965E-03 (-0.1536359E-02)
number of electron 87.9999964 magnetization
augmentation part 1.8579657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
0.6974 0.6974 0.2887 0.1630 0.0692 0.0578 0.0502 0.0417 0.0333 0.0333
0.0272 0.0203 0.0173 0.0124 0.0135
free energy = -0.537935432828E+02 energy without entropy= -0.523927542477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4963075E-03 (-0.9025621E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8390437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1874
0.9160 0.9160 0.5440 0.1603 0.0945 0.0696 0.0515 0.0515 0.0376 0.0350
0.0321 0.0272 0.0203 0.0173 0.0124 0.0135
free energy = -0.537940395903E+02 energy without entropy= -0.523968303272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5064428E-03 (-0.9342518E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8430543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2030
1.0874 1.0874 0.5763 0.1597 0.1144 0.0767 0.0590 0.0515 0.0124 0.0135
0.0173 0.0203 0.0443 0.0272 0.0375 0.0345 0.0322
free energy = -0.537945460331E+02 energy without entropy= -0.523883456643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1030006E-02 (-0.6199962E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8498915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
1.1930 1.1930 0.6167 0.1657 0.1657 0.0937 0.0670 0.0508 0.0508 0.0124
0.0135 0.0173 0.0203 0.0272 0.0415 0.0322 0.0365 0.0350
free energy = -0.537935160274E+02 energy without entropy= -0.523990355351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1430950E-03 (-0.3896373E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8460283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2167
1.5801 0.9816 0.6183 0.2130 0.1679 0.0982 0.0690 0.0535 0.0535 0.0493
0.0124 0.0135 0.0173 0.0203 0.0272 0.0391 0.0321 0.0354 0.0354
free energy = -0.537936591224E+02 energy without entropy= -0.523965442104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2443632E-03 (-0.2215543E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8452963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2225
1.7732 0.9511 0.6122 0.2885 0.1705 0.1147 0.0908 0.0692 0.0523 0.0523
0.0124 0.0135 0.0173 0.0203 0.0442 0.0272 0.0375 0.0321 0.0350 0.0350
free energy = -0.537934147591E+02 energy without entropy= -0.523893755798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1276275E-03 (-0.1209126E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8493022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2281
1.9260 0.9116 0.5887 0.4341 0.1805 0.1429 0.0986 0.0724 0.0628 0.0510
0.0510 0.0124 0.0135 0.0173 0.0203 0.0272 0.0420 0.0374 0.0321 0.0345
0.0345
free energy = -0.537935423866E+02 energy without entropy= -0.523973506769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3476909E-05 (-0.1018116E-03)
number of electron 87.9999964 magnetization
augmentation part 1.8448499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2303
2.0281 0.8713 0.5665 0.5665 0.1932 0.1542 0.1030 0.0853 0.0697 0.0545
0.0514 0.0514 0.0124 0.0135 0.0173 0.0203 0.0272 0.0418 0.0373 0.0321
0.0345 0.0345
free energy = -0.537935389097E+02 energy without entropy= -0.523912977708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4735077E-04 (-0.4056142E-04)
number of electron 87.9999964 magnetization
augmentation part 1.8464475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2274
2.0474 0.8681 0.5728 0.5728 0.2128 0.1601 0.1120 0.1120 0.0800 0.0667
0.0124 0.0135 0.0173 0.0203 0.0536 0.0517 0.0491 0.0272 0.0412 0.0373
0.0321 0.0345 0.0345
free energy = -0.537934915590E+02 energy without entropy= -0.523939489042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 25) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5396431E-05 (-0.2000198E-04)
number of electron 87.9999964 magnetization
augmentation part 1.8462384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2382
2.1271 0.8620 0.6475 0.6475 0.3381 0.1841 0.1508 0.1033 0.0967 0.0689
0.0661 0.0124 0.0135 0.0173 0.0203 0.0523 0.0523 0.0489 0.0272 0.0414
0.0373 0.0321 0.0345 0.0345
free energy = -0.537934861625E+02 energy without entropy= -0.523919399141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 26) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2848326E-04 (-0.1624177E-04)
number of electron 87.9999964 magnetization
augmentation part 1.8448259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
2.1805 0.8705 0.7531 0.7531 0.3929 0.1892 0.1507 0.1152 0.0990 0.0746
0.0676 0.0124 0.0135 0.0173 0.0203 0.0571 0.0523 0.0523 0.0478 0.0272
0.0413 0.0373 0.0321 0.0345 0.0345
free energy = -0.537935146458E+02 energy without entropy= -0.523929757375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 27) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3795263E-04 (-0.9588434E-05)
number of electron 87.9999964 magnetization
augmentation part 1.8443856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
2.1970 0.8607 0.7976 0.7976 0.3890 0.2006 0.1717 0.1717 0.1020 0.1020
0.0754 0.0669 0.0124 0.0135 0.0173 0.0203 0.0549 0.0515 0.0515 0.0478
0.0272 0.0413 0.0373 0.0321 0.0345 0.0345
free energy = -0.537934766932E+02 energy without entropy= -0.523918782613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1394968E-04 (-0.5651540E-05)
number of electron 87.9999964 magnetization
augmentation part 1.8444257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
2.2930 0.9913 0.9913 0.7841 0.4630 0.4630 0.1883 0.1579 0.1073 0.1016
0.0764 0.0672 0.0124 0.0135 0.0173 0.0203 0.0272 0.0569 0.0519 0.0519
0.0507 0.0475 0.0413 0.0373 0.0321 0.0345 0.0345
free energy = -0.537934906429E+02 energy without entropy= -0.523918724279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 29) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.5661311E-05 (-0.5783872E-05)
number of electron 87.9999964 magnetization
augmentation part 1.8444257 magnetization
free energy = -0.537934849815E+02 energy without entropy= -0.523919679739E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0852 2 -95.0466 3 -62.8632 4 -62.0853 5 -62.9150
6 -62.4268 7 -62.0598 8 -62.3540 9 -62.0765 10 -60.6849
11 -80.1070 12 -80.0162 13 -79.9199 14 -79.9693 15 -43.3148
16 -41.8590 17 -41.4663 18 -41.4555 19 -42.5234 20 -42.1754
21 -41.6598 22 -41.9068 23 -42.4364 24 -41.7481 25 -43.2432
26 -41.8338 27 -43.8331 28 -41.5810 29 -41.4208 30 -41.5674
31 -41.5120 32 -41.4756 33 -41.4381 34 -41.5663 35 -41.7272
36 -43.5206 37 -43.9052 38 -43.2525
E-fermi : -5.7692 XC(G=0): -2.0990 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7129 2.00000
2 -20.6502 2.00000
3 -20.6380 2.00000
4 -20.6262 2.00000
5 -16.3078 2.00000
6 -16.2690 2.00000
7 -16.2620 2.00000
8 -15.1575 2.00000
9 -15.1080 2.00000
10 -14.8633 2.00000
11 -14.5427 2.00000
12 -14.2313 2.00000
13 -13.1818 2.00000
14 -12.7120 2.00000
15 -10.8635 2.00000
16 -9.9857 2.00000
17 -8.0484 2.00000
18 -8.0428 2.00000
19 -8.0393 2.00000
20 -7.9755 2.00000
21 -7.9217 2.00000
22 -6.5449 2.00000
23 -6.0391 2.06688
24 -5.9432 2.01175
25 -5.9290 1.97968
26 -5.9151 1.93962
27 -5.8893 1.84065
28 -5.8833 1.81283
29 -5.8792 1.79298
30 -5.8578 1.67483
31 -5.8540 1.65109
32 -5.8401 1.56050
33 -5.8358 1.53049
34 -5.8314 1.49936
35 -5.8241 1.44616
36 -5.8224 1.43335
37 -5.8167 1.38991
38 -5.8162 1.38582
39 -5.8132 1.36312
40 -5.8085 1.32610
41 -5.7935 1.20424
42 -5.7898 1.17338
43 -5.7745 1.04522
44 -5.7669 0.98108
45 -5.7636 0.95294
46 -5.7555 0.88475
47 -5.7513 0.84917
48 -5.7329 0.69863
49 -5.7290 0.66763
50 -5.7194 0.59335
51 -5.7161 0.56783
52 -5.7126 0.54223
53 -5.7103 0.52515
54 -5.7020 0.46555
55 -5.6960 0.42455
56 -5.6937 0.40871
57 -5.6922 0.39915
58 -5.6887 0.37646
59 -5.6878 0.37093
60 -5.6817 0.33241
61 -5.6713 0.27196
62 -5.6612 0.21751
63 -5.6544 0.18401
64 -5.6312 0.08739
65 -5.6259 0.06900
66 -5.6015 0.00165
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.892 0.000 0.000 0.000 0.001 0.000 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.398 0.000 0.000 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.000 0.001 15.326 0.001 0.002
0.000 0.000 0.000 8.209 0.000 0.001 15.329 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.499 0.195 -0.023 -0.004 0.005 0.004 0.003 -0.001
0.195 0.026 0.006 -0.005 -0.003 0.001 0.000 -0.000
-0.023 0.006 0.479 -0.014 -0.031 0.030 -0.001 -0.001
-0.004 -0.005 -0.014 0.417 -0.005 -0.001 0.028 -0.001
0.005 -0.003 -0.031 -0.005 0.511 -0.001 -0.001 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -213.49091 -270.55639 -128.89954 -113.27211 -72.14317 -4.46899
Hartree 747.71995 723.83139 777.95110 -71.19610 -43.64071 -19.45473
E(xc) -294.17177 -294.70827 -293.56597 -0.51564 -0.23497 0.29979
Local -1402.39428 -1317.03507 -1540.96031 186.00925 121.69101 17.42570
n-local -16.49963 -9.14966 -16.25111 3.45183 2.16985 -2.96173
augment 11.52474 11.66776 11.19698 0.05933 0.03710 0.38726
Kinetic 1146.04320 1136.76966 1159.18096 -1.98664 -6.67397 7.99718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3624139 -13.2742798 -25.4415954 2.5499103 1.2051449 -0.7755181
in kB -4.9723861 -4.2965152 -8.2347369 0.8253351 0.3900719 -0.2510136
external PRESSURE = -5.8345461 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.222E+01 -.503E+00 0.937E+01 -.225E+01 0.336E+00 -.950E+01 0.417E-01 0.244E+00 0.216E+00 0.245E-02 -.502E-02 -.259E-02
0.944E+01 -.840E+01 0.610E+02 -.954E+01 0.825E+01 -.596E+02 0.320E+00 -.289E+00 0.127E+01 -.508E-02 0.295E-03 0.499E-02
-.393E+01 0.248E+02 0.176E+01 0.420E+01 -.266E+02 -.160E+01 -.365E+00 0.221E+01 -.197E+00 -.190E-02 -.309E-03 -.270E-02
0.176E+02 -.173E+02 0.112E+02 -.276E+02 0.303E+02 -.167E+02 0.101E+02 -.132E+02 0.557E+01 -.443E-02 -.233E-02 0.196E-02
-.648E+01 -.132E+01 0.609E+01 0.676E+01 0.748E+00 -.625E+01 -.442E+00 0.840E+00 0.245E+00 0.497E-02 0.533E-02 0.875E-02
0.116E+02 -.268E+01 0.757E+01 -.170E+02 0.443E+01 -.184E+02 0.693E+01 -.236E+01 0.139E+02 0.374E-02 0.780E-02 -.543E-02
0.149E+02 -.168E+02 0.180E+02 -.268E+02 0.251E+02 -.274E+02 0.120E+02 -.840E+01 0.942E+01 -.148E-02 0.238E-03 0.257E-02
0.326E+01 0.641E-01 0.170E+02 -.236E+01 -.206E+01 -.292E+02 -.113E+01 0.252E+01 0.155E+02 -.769E-03 -.103E-02 -.410E-02
-.194E+02 0.502E+01 -.131E+01 0.345E+02 -.708E+01 -.750E+01 -.152E+02 0.211E+01 0.889E+01 0.330E-02 -.121E-02 -.254E-02
0.664E+01 0.811E+01 -.460E+02 -.658E+01 -.938E+01 0.537E+02 -.985E-02 0.165E+01 -.103E+02 -.305E-02 0.133E-02 0.312E-02
-.269E+02 -.423E+01 0.194E+02 0.286E+02 0.325E+01 -.205E+02 -.246E+01 0.128E+01 0.173E+01 -.673E-02 -.248E-02 0.497E-02
-.623E+01 0.343E+02 -.166E+02 0.648E+01 -.344E+02 0.165E+02 -.251E+00 0.272E+00 0.109E+00 -.243E-04 0.401E-02 -.458E-02
0.486E+01 -.411E+01 0.332E+00 -.493E+01 0.452E+01 0.600E+00 -.796E-01 -.370E+00 -.114E+01 0.325E-02 -.178E-01 0.103E-01
0.953E+00 -.152E+02 -.179E+02 -.104E+01 0.150E+02 0.175E+02 0.118E+00 0.217E+00 0.449E+00 0.929E-02 -.536E-02 0.765E-02
0.321E+02 -.333E+01 -.212E+02 -.363E+02 0.392E+01 0.237E+02 0.439E+01 -.638E+00 -.258E+01 0.145E-02 -.168E-03 -.712E-03
-.182E+01 -.336E+01 -.684E+00 0.176E+01 0.321E+01 0.721E+00 0.285E-02 0.253E-01 -.119E-02 0.150E-02 0.775E-03 0.419E-03
0.167E+01 0.212E+01 -.438E+00 -.172E+01 -.214E+01 0.440E+00 0.637E-02 0.918E-02 0.227E-01 0.141E-02 0.583E-03 -.599E-03
0.860E+00 -.148E+01 -.348E+01 -.933E+00 0.134E+01 0.329E+01 0.184E-01 -.148E-01 -.380E-01 0.138E-02 -.711E-03 -.847E-04
0.179E+02 -.108E+02 -.291E+01 -.188E+02 0.112E+02 0.319E+01 0.292E+01 -.174E+01 -.753E+00 0.213E-03 -.340E-02 -.800E-04
0.443E+01 -.658E+01 -.816E+01 -.401E+01 0.646E+01 0.734E+01 -.365E-01 0.786E-01 -.123E+00 0.282E-02 -.231E-02 -.101E-02
-.151E+01 -.451E+01 -.251E+01 0.151E+01 0.447E+01 0.251E+01 -.104E-01 0.138E-01 -.668E-02 -.836E-03 -.705E-03 -.158E-03
0.356E+01 -.440E+01 -.277E+02 -.354E+01 0.431E+01 0.271E+02 0.180E+00 -.446E+00 -.272E+01 -.192E-03 -.407E-03 -.304E-02
-.144E+02 -.171E+00 0.501E+01 0.154E+02 -.376E+00 -.521E+01 -.297E+01 0.140E+01 0.676E+00 -.414E-04 -.445E-02 -.600E-04
0.644E+01 0.216E+01 -.169E+01 -.620E+01 -.211E+01 0.165E+01 -.277E-01 -.128E-01 -.171E-01 0.110E-02 -.195E-02 0.249E-03
-.262E+02 0.173E+02 -.202E+02 0.295E+02 -.198E+02 0.230E+02 -.347E+01 0.258E+01 -.286E+01 -.157E-02 0.551E-03 0.243E-03
-.118E+02 0.314E+01 -.269E+02 0.115E+02 -.302E+01 0.263E+02 -.126E+01 0.422E+00 -.243E+01 0.351E-02 0.510E-03 0.467E-02
0.152E+02 0.263E+01 0.111E+02 -.188E+02 -.304E+01 -.118E+02 0.396E+01 0.535E+00 0.735E+00 -.209E-03 -.166E-02 -.109E-02
0.109E+01 -.160E+00 0.181E+01 -.108E+01 0.108E+00 -.177E+01 0.103E-01 -.226E-03 0.667E-02 -.390E-03 0.441E-03 -.534E-04
0.135E+01 -.683E-01 0.161E+01 -.134E+01 0.899E-01 -.160E+01 0.499E-02 0.106E-01 0.103E-01 -.100E-02 -.440E-03 -.305E-03
-.887E-02 -.983E+00 -.128E+01 0.136E-02 0.980E+00 0.133E+01 0.164E-01 0.148E-01 -.237E-01 -.374E-03 -.251E-02 -.946E-04
0.329E+01 0.185E+00 -.841E+00 -.317E+01 -.163E+00 0.766E+00 0.341E-01 0.144E-01 -.198E-01 -.182E-02 -.100E-02 0.972E-03
-.238E+01 -.321E+00 0.335E+01 0.245E+01 0.189E+00 -.314E+01 -.347E-02 -.727E-02 0.248E-01 0.413E-03 0.388E-02 -.143E-02
-.881E+00 0.164E+00 0.413E+01 0.905E+00 -.193E+00 -.401E+01 -.140E-01 0.748E-02 0.365E-01 -.720E-04 0.642E-03 0.383E-04
0.149E+01 -.266E+01 -.937E+00 -.149E+01 0.265E+01 0.930E+00 -.260E-02 -.391E-02 -.599E-02 -.394E-03 0.955E-04 0.548E-03
-.168E+01 -.489E+01 0.292E+01 0.158E+01 0.491E+01 -.295E+01 -.207E-01 0.397E-02 -.610E-01 0.541E-03 0.150E-02 -.970E-03
-.346E+01 -.371E+01 -.116E+02 0.389E+01 0.342E+01 0.122E+02 0.543E-01 -.493E-01 -.784E+00 0.172E-02 -.119E-02 0.126E-02
-.189E+02 -.397E+01 0.890E+01 0.224E+02 0.439E+01 -.850E+01 -.397E+01 -.508E+00 0.184E+00 0.252E-02 -.128E-02 -.175E-02
-.212E+02 0.297E+02 -.114E+02 0.240E+02 -.334E+02 0.129E+02 -.294E+01 0.387E+01 -.166E+01 -.958E-03 0.110E-03 0.398E-04
-----------------------------------------------------------------------------------------------
-.645E+01 0.778E+01 -.333E+02 -.355E-14 0.142E-13 0.444E-13 0.645E+01 -.774E+01 0.333E+02 0.143E-01 -.297E-01 0.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013053 0.071622 0.079272
20.21735 2.57685 6.26469 0.221141 -0.439083 2.608540
8.41279 2.10389 10.65753 -0.098540 0.403157 -0.035733
21.92048 7.83975 1.23806 0.153628 -0.176281 0.091957
2.52221 15.69735 7.66015 -0.153915 0.276934 0.096472
3.23063 12.06859 10.45040 1.487749 -0.597189 3.022960
15.03144 11.68707 9.30212 0.136183 -0.129134 0.077742
0.68149 9.93351 5.51163 -0.227977 0.521741 3.296601
11.66665 4.85448 3.09138 -0.127572 0.048402 0.077744
20.28464 2.26528 8.22095 0.055083 0.381249 -2.590680
16.41394 5.16767 12.61713 -0.807266 0.304294 0.694663
14.81434 2.50130 0.38637 -0.009674 0.113440 -0.030944
8.71299 8.16670 12.83112 -0.145356 0.019776 -0.197581
8.22349 10.47199 17.06365 0.042390 0.098638 0.013688
10.68513 4.99704 3.67124 0.141001 -0.044050 -0.112833
9.95136 13.86820 1.05856 -0.061939 -0.123210 0.036060
6.06551 3.79625 2.14800 -0.037317 -0.010754 0.023653
3.22948 3.24922 10.59657 -0.053550 -0.155988 -0.225536
7.70694 4.56108 10.79455 2.053671 -1.324062 -0.478967
14.53972 5.81383 14.32216 0.386489 -0.041990 -0.943024
16.70768 9.50582 14.68726 -0.014911 -0.025167 -0.011089
0.59497 10.15847 6.88269 0.195244 -0.540172 -3.297288
8.45958 4.12753 10.61436 -2.010141 0.850200 0.478238
5.09383 7.63683 13.59070 0.216612 0.031177 -0.050361
15.80133 11.11639 9.93574 -0.113998 0.165437 -0.141677
3.86880 11.85976 11.67539 -1.562635 0.536672 -2.995471
11.84187 7.15835 11.54938 0.368466 0.131400 0.041532
15.08532 15.09717 6.74110 0.022760 -0.052815 0.046642
17.90190 8.92501 6.55070 0.005759 0.031567 0.020374
0.18944 6.29635 9.58149 0.008142 0.009742 0.021522
0.38487 9.61240 11.99348 0.143042 0.034790 -0.094030
6.85700 13.76048 8.66371 0.070914 -0.134954 0.232440
2.29698 2.08989 3.63986 0.009625 -0.021124 0.151109
2.25469 12.66848 0.62861 -0.004364 -0.010368 -0.011689
8.24610 11.16142 10.63998 -0.115007 0.023526 -0.096803
12.65450 7.27270 12.94671 0.479822 -0.347690 -0.256098
12.64242 7.26620 11.68772 -0.510849 -0.090168 0.575718
0.57963 6.97247 1.61092 -0.155762 0.210437 -0.117124
-----------------------------------------------------------------------------------
total drift: 0.014335 0.010258 0.003800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.7934849815 eV
energy without entropy= -52.3919679739 energy(sigma->0) = -53.32631265
d Force =-0.8973078E-01[-0.908E-01,-0.887E-01] d Energy =-0.8985128E-01 0.120E-03
d Force = 0.7719649E+00[ 0.762E+00, 0.782E+00] d Ewald = 0.7719816E+00-0.167E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.363E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.6229
eigenvalue spectrum of G is 72.6999 72.6999 41.4749 23.8393 10.7489 8.2706 5.6872 5.6872 2.2102 2.2102
1.3704 1.2533 0.8543 0.1739 0.1633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1903895E+02 (-0.2515345E+03)
number of electron 88.0000017 magnetization
augmentation part 1.0923849 magnetization
free energy = -0.347545366108E+02 energy without entropy= -0.338299006815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1605397E+03 (-0.9699823E+02)
number of electron 88.0000015 magnetization
augmentation part 1.4999335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4084
0.4084
free energy = -0.195294199635E+03 energy without entropy= -0.195213896928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7852088E+02 (-0.3936002E+02)
number of electron 88.0000034 magnetization
augmentation part 3.3581277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
0.3338 0.3338
free energy = -0.116773321421E+03 energy without entropy= -0.116540156682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1706323E+02 (-0.1230036E+02)
number of electron 88.0000007 magnetization
augmentation part 3.5117731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
0.3068 0.3068 0.1469
free energy = -0.997100875204E+02 energy without entropy= -0.997747515992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1495669E+02 (-0.1013037E+01)
number of electron 87.9999996 magnetization
augmentation part 2.9624108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2239
0.3094 0.3094 0.1384 0.1384
free energy = -0.847533936513E+02 energy without entropy= -0.845186622315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4320561E+01 (-0.1539493E+01)
number of electron 88.0000010 magnetization
augmentation part 3.2514570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
0.2643 0.2643 0.2756 0.2756 0.0907
free energy = -0.804328330906E+02 energy without entropy= -0.804823307484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1371997E+01 (-0.9578262E+00)
number of electron 88.0000015 magnetization
augmentation part 2.2272439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
0.4429 0.4429 0.2291 0.2291 0.1208 0.0719
free energy = -0.790608361440E+02 energy without entropy= -0.784594675054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6147163E+01 (-0.1619623E+01)
number of electron 88.0000032 magnetization
augmentation part 2.0662474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
0.5480 0.5480 0.1736 0.1736 0.1339 0.1339 0.0514
free energy = -0.729136729965E+02 energy without entropy= -0.724467562970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5756069E+01 (-0.1239291E+01)
number of electron 88.0000032 magnetization
augmentation part 1.2187937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2494
0.6227 0.6227 0.1732 0.1732 0.1897 0.0954 0.0656 0.0527
free energy = -0.671576036719E+02 energy without entropy= -0.667566524169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4224727E+01 (-0.1351957E+01)
number of electron 88.0000040 magnetization
augmentation part 1.6390048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2239
0.5801 0.5801 0.2127 0.1823 0.1823 0.0847 0.0847 0.0652 0.0428
free energy = -0.629328771088E+02 energy without entropy= -0.623972232299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2437751E+01 (-0.8167935E+00)
number of electron 88.0000028 magnetization
augmentation part 2.5936177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
0.5774 0.5774 0.2497 0.2069 0.2069 0.0964 0.0818 0.0818 0.0623 0.0453
free energy = -0.604951263161E+02 energy without entropy= -0.598324239134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6169323E+00 (-0.1464292E+01)
number of electron 88.0000018 magnetization
augmentation part 2.8022240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
0.6633 0.6633 0.2889 0.2137 0.2137 0.1176 0.1176 0.0870 0.0630 0.0630
0.0444
free energy = -0.611120586610E+02 energy without entropy= -0.606193891704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2320164E+01 (-0.1124373E+01)
number of electron 88.0000023 magnetization
augmentation part 2.2279750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2283
0.7213 0.7213 0.2190 0.2190 0.2025 0.1843 0.1221 0.1221 0.0675 0.0675
0.0496 0.0433
free energy = -0.587918948832E+02 energy without entropy= -0.581283061894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1419485E+01 (-0.3075896E+00)
number of electron 88.0000017 magnetization
augmentation part 1.2638538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
0.7383 0.7383 0.2911 0.2911 0.2146 0.2146 0.1030 0.1030 0.0660 0.0660
0.0588 0.0428 0.0428
free energy = -0.573724100394E+02 energy without entropy= -0.566203472239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8810944E+00 (-0.5232907E+00)
number of electron 88.0000021 magnetization
augmentation part 1.7849139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
0.7858 0.7858 0.3354 0.3354 0.2156 0.2156 0.1116 0.1116 0.0676 0.0676
0.0683 0.0683 0.0416 0.0416
free energy = -0.564913156734E+02 energy without entropy= -0.559291689588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6993245E+00 (-0.5119741E+00)
number of electron 88.0000020 magnetization
augmentation part 1.0899375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
0.6561 0.6561 0.3839 0.3839 0.2159 0.2159 0.1362 0.1362 0.0827 0.0827
0.0678 0.0678 0.0513 0.0422 0.0422
free energy = -0.557919911357E+02 energy without entropy= -0.548955380318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 17) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2320228E+01 (-0.1384650E+01)
number of electron 88.0000015 magnetization
augmentation part 2.7393046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2035
0.6651 0.6651 0.3773 0.3773 0.2168 0.2168 0.1613 0.1085 0.0873 0.0873
0.0676 0.0676 0.0522 0.0427 0.0427 0.0207
free energy = -0.581122195009E+02 energy without entropy= -0.574713242066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 18) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3234903E+00 (-0.1393279E+00)
number of electron 88.0000022 magnetization
augmentation part 2.7795523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2082
0.6907 0.6907 0.4030 0.4030 0.2505 0.2125 0.2125 0.0963 0.0963 0.1025
0.0629 0.0629 0.0572 0.0572 0.0580 0.0414 0.0414
free energy = -0.584357098240E+02 energy without entropy= -0.576901992841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7042216E+00 (-0.2609024E+00)
number of electron 88.0000021 magnetization
augmentation part 2.4960467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
0.7243 0.7243 0.4068 0.4068 0.2696 0.2127 0.2127 0.0990 0.0990 0.1070
0.0681 0.0681 0.0723 0.0723 0.0519 0.0427 0.0427 0.0345
free energy = -0.577314881885E+02 energy without entropy= -0.568778089988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1903650E+00 (-0.1905961E+00)
number of electron 88.0000004 magnetization
augmentation part 2.5797130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2049
0.7399 0.7399 0.3908 0.3908 0.2056 0.2056 0.2257 0.2257 0.1230 0.1230
0.0830 0.0830 0.0659 0.0659 0.0630 0.0422 0.0419 0.0419 0.0362
free energy = -0.579218531880E+02 energy without entropy= -0.571093389492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2769530E+00 (-0.1833551E+00)
number of electron 88.0000025 magnetization
augmentation part 2.5481259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2128
0.7836 0.7836 0.4101 0.4101 0.3134 0.3134 0.2104 0.2104 0.1171 0.1171
0.0843 0.0843 0.0657 0.0657 0.0658 0.0604 0.0447 0.0412 0.0412 0.0340
free energy = -0.576449002342E+02 energy without entropy= -0.567660856419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4314918E-01 (-0.7346325E-01)
number of electron 88.0000029 magnetization
augmentation part 2.5406131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
0.9316 0.9316 0.4931 0.4931 0.3479 0.3479 0.2140 0.2140 0.1176 0.1176
0.1060 0.1060 0.0653 0.0653 0.0680 0.0625 0.0588 0.0440 0.0416 0.0416
0.0346
free energy = -0.576017510519E+02 energy without entropy= -0.566267564924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4377255E+00 (-0.2000802E+00)
number of electron 88.0000024 magnetization
augmentation part 2.1573765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2415
1.0294 1.0294 0.5450 0.5450 0.3532 0.3532 0.2135 0.2135 0.1781 0.1059
0.1059 0.1015 0.0656 0.0656 0.0704 0.0704 0.0588 0.0451 0.0451 0.0416
0.0416 0.0345
free energy = -0.571640255207E+02 energy without entropy= -0.562317709536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1338593E+01 (-0.2775514E+00)
number of electron 88.0000017 magnetization
augmentation part 1.9759448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2492
1.1447 1.1447 0.5479 0.5479 0.3762 0.3762 0.2129 0.2129 0.2368 0.1106
0.1106 0.0978 0.0769 0.0769 0.0652 0.0652 0.0552 0.0552 0.0558 0.0440
0.0417 0.0417 0.0345
free energy = -0.558254328191E+02 energy without entropy= -0.548053912784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5187277E+00 (-0.1193698E+00)
number of electron 88.0000016 magnetization
augmentation part 2.1102026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2597
1.2621 1.2621 0.5788 0.5788 0.4239 0.4239 0.2553 0.2126 0.2126 0.1145
0.1145 0.0980 0.0869 0.0869 0.0648 0.0648 0.0651 0.0651 0.0514 0.0468
0.0451 0.0417 0.0417 0.0345
free energy = -0.553067051488E+02 energy without entropy= -0.541704968850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3670898E+00 (-0.1408037E+00)
number of electron 88.0000016 magnetization
augmentation part 0.4508855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
1.2739 1.2739 0.5994 0.5994 0.4200 0.4200 0.2533 0.2125 0.2125 0.1180
0.1180 0.0951 0.0951 0.1031 0.0650 0.0650 0.0750 0.0595 0.0517 0.0517
0.0444 0.0415 0.0415 0.0348 0.0348
free energy = -0.556737949790E+02 energy without entropy= -0.544720902376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8118876E+00 (-0.7998518E-01)
number of electron 88.0000015 magnetization
augmentation part 0.9769380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
1.3369 1.3369 0.5995 0.5995 0.4338 0.4338 0.2125 0.2125 0.2155 0.1460
0.1460 0.1071 0.1071 0.1094 0.0843 0.0843 0.0653 0.0653 0.0578 0.0578
0.0530 0.0416 0.0416 0.0438 0.0438 0.0345
free energy = -0.548619074272E+02 energy without entropy= -0.533673825634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8391135E-01 (-0.1187430E+00)
number of electron 88.0000000 magnetization
augmentation part 1.2793550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2536
1.3381 1.3381 0.6426 0.6426 0.4203 0.4203 0.2132 0.2132 0.2021 0.1822
0.1822 0.1104 0.1104 0.1049 0.0891 0.0891 0.0652 0.0652 0.0596 0.0596
0.0523 0.0415 0.0415 0.0449 0.0449 0.0345 0.0391
free energy = -0.549458187747E+02 energy without entropy= -0.537358690230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8029736E+00 (-0.1022480E+00)
number of electron 88.0000009 magnetization
augmentation part 0.6630275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2607
1.3822 1.3822 0.6693 0.6693 0.4165 0.4165 0.2800 0.2800 0.2431 0.2135
0.2135 0.1112 0.1112 0.1034 0.0924 0.0924 0.0651 0.0651 0.0653 0.0653
0.0528 0.0528 0.0508 0.0416 0.0416 0.0451 0.0434 0.0345
free energy = -0.557487923692E+02 energy without entropy= -0.545864047234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3933083E+00 (-0.5496599E-01)
number of electron 88.0000011 magnetization
augmentation part 0.8412840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
1.4565 1.4565 0.7277 0.7277 0.4133 0.4133 0.3510 0.3510 0.2799 0.2131
0.2131 0.1106 0.1106 0.1070 0.0960 0.0960 0.0652 0.0652 0.0737 0.0737
0.0558 0.0558 0.0535 0.0345 0.0416 0.0416 0.0485 0.0462 0.0429
free energy = -0.553554840599E+02 energy without entropy= -0.541952503434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 31) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2712227E-01 (-0.1933368E+00)
number of electron 88.0000015 magnetization
augmentation part 0.4371567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2681
1.4797 1.4797 0.7541 0.7541 0.4174 0.4174 0.3691 0.3691 0.2675 0.2130
0.2130 0.1107 0.1107 0.1162 0.0990 0.0990 0.0850 0.0850 0.0652 0.0652
0.0587 0.0587 0.0494 0.0494 0.0508 0.0345 0.0416 0.0416 0.0432 0.0451
free energy = -0.553283617850E+02 energy without entropy= -0.539298560897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2630618E+00 (-0.1082114E+00)
number of electron 88.0000003 magnetization
augmentation part 1.2768677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
1.5244 1.5244 0.7991 0.7991 0.4169 0.4169 0.3768 0.3768 0.2129 0.2129
0.2161 0.2161 0.1096 0.1096 0.1075 0.1075 0.0911 0.0911 0.0652 0.0652
0.0638 0.0638 0.0526 0.0526 0.0345 0.0416 0.0416 0.0500 0.0451 0.0451
0.0425
free energy = -0.550652999618E+02 energy without entropy= -0.538527155562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 33) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1161066E+00 (-0.4357947E-01)
number of electron 88.0000006 magnetization
augmentation part 1.1853332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
1.6003 1.6003 0.8584 0.8584 0.4617 0.4617 0.4002 0.4002 0.2779 0.2779
0.2130 0.2130 0.1102 0.1102 0.1041 0.1041 0.0989 0.0989 0.0652 0.0652
0.0698 0.0698 0.0544 0.0544 0.0345 0.0416 0.0416 0.0507 0.0507 0.0431
0.0459 0.0459
free energy = -0.551814066056E+02 energy without entropy= -0.540083941409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5193591E+00 (-0.8230646E-01)
number of electron 88.0000006 magnetization
augmentation part 1.1590726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2794
1.6452 1.6452 0.8630 0.8630 0.4718 0.4718 0.4174 0.4174 0.2908 0.2908
0.2130 0.2130 0.1104 0.1104 0.1024 0.1024 0.1047 0.1047 0.0652 0.0652
0.0713 0.0713 0.0550 0.0550 0.0522 0.0522 0.0345 0.0416 0.0416 0.0456
0.0456 0.0425 0.0448
free energy = -0.557007657102E+02 energy without entropy= -0.546111715410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5973290E+00 (-0.5111449E-01)
number of electron 88.0000017 magnetization
augmentation part 0.8454853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2762
1.6138 1.6138 0.8887 0.8887 0.4769 0.4769 0.4344 0.4344 0.2726 0.2726
0.2131 0.2131 0.1384 0.1384 0.1105 0.1105 0.0993 0.0993 0.0894 0.0894
0.0652 0.0652 0.0650 0.0650 0.0536 0.0536 0.0345 0.0416 0.0416 0.0496
0.0488 0.0462 0.0430 0.0446
free energy = -0.551034367350E+02 energy without entropy= -0.537417316718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2909778E+00 (-0.3067678E-01)
number of electron 88.0000015 magnetization
augmentation part 0.9832105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.5902 1.5902 0.9142 0.9142 0.4702 0.4702 0.4492 0.4492 0.2131 0.2131
0.2252 0.2252 0.2249 0.2249 0.1103 0.1103 0.1124 0.1040 0.1040 0.0929
0.0652 0.0652 0.0767 0.0689 0.0628 0.0536 0.0536 0.0345 0.0416 0.0416
0.0511 0.0467 0.0467 0.0429 0.0448
free energy = -0.548124589567E+02 energy without entropy= -0.533028581870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4816204E-01 (-0.7319518E-02)
number of electron 88.0000017 magnetization
augmentation part 0.9233610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
1.5884 1.5884 0.9421 0.9421 0.4951 0.4951 0.4576 0.4576 0.3158 0.3158
0.2649 0.2649 0.2131 0.2131 0.1104 0.1104 0.1183 0.1021 0.1021 0.0962
0.0652 0.0652 0.0754 0.0754 0.0628 0.0628 0.0535 0.0535 0.0345 0.0416
0.0416 0.0507 0.0469 0.0469 0.0429 0.0446
free energy = -0.548606209985E+02 energy without entropy= -0.533092224038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 38) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2580133E-01 (-0.1009803E-01)
number of electron 88.0000021 magnetization
augmentation part 0.9921003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
1.5820 1.5820 0.9600 0.9600 0.5296 0.5296 0.4507 0.4507 0.3327 0.3327
0.2675 0.2675 0.2131 0.2131 0.1104 0.1104 0.1179 0.1014 0.1014 0.1000
0.0652 0.0652 0.0726 0.0726 0.0706 0.0706 0.0616 0.0536 0.0536 0.0345
0.0416 0.0416 0.0511 0.0467 0.0467 0.0429 0.0448
free energy = -0.548348196733E+02 energy without entropy= -0.532892902655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.8642701E-01 (-0.4542779E-02)
number of electron 88.0000020 magnetization
augmentation part 1.1451669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2779
1.5807 1.5807 0.9912 0.9912 0.5768 0.5768 0.4389 0.4389 0.3518 0.3518
0.2730 0.2730 0.2131 0.2131 0.1103 0.1103 0.1136 0.1136 0.1004 0.1004
0.1020 0.1020 0.0652 0.0652 0.0730 0.0730 0.0620 0.0620 0.0535 0.0535
0.0345 0.0416 0.0416 0.0509 0.0468 0.0468 0.0429 0.0447
free energy = -0.547483926678E+02 energy without entropy= -0.531876463815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2872488E-01 (-0.1108649E-01)
number of electron 88.0000022 magnetization
augmentation part 1.1805202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
1.7713 1.4173 1.0667 1.0667 0.6471 0.6471 0.4438 0.4438 0.3811 0.3811
0.2990 0.2990 0.2131 0.2131 0.1845 0.1544 0.1104 0.1104 0.1130 0.1020
0.1020 0.0950 0.0652 0.0652 0.0769 0.0769 0.0638 0.0638 0.0535 0.0535
0.0345 0.0416 0.0416 0.0551 0.0510 0.0468 0.0468 0.0429 0.0447
free energy = -0.547196677914E+02 energy without entropy= -0.531424235290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3262012E-01 (-0.1171673E-01)
number of electron 88.0000016 magnetization
augmentation part 1.3186614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
1.8260 1.3833 1.2000 1.2000 0.7543 0.7543 0.4727 0.4727 0.4504 0.4504
0.3291 0.3291 0.2131 0.2131 0.2558 0.2168 0.1104 0.1104 0.1190 0.1016
0.1016 0.1070 0.0907 0.0652 0.0652 0.0813 0.0755 0.0645 0.0645 0.0535
0.0535 0.0345 0.0416 0.0416 0.0549 0.0509 0.0429 0.0468 0.0468 0.0447
free energy = -0.546870476665E+02 energy without entropy= -0.531396607386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 42) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5114561E-01 (-0.2028791E-01)
number of electron 88.0000015 magnetization
augmentation part 1.5686444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3123
1.8253 1.4231 1.2940 1.2940 0.7906 0.7906 0.5253 0.5253 0.4502 0.4502
0.3311 0.3311 0.2554 0.2554 0.2131 0.2131 0.1571 0.1104 0.1104 0.1255
0.1017 0.1017 0.1093 0.0916 0.0652 0.0652 0.0794 0.0766 0.0645 0.0645
0.0535 0.0535 0.0345 0.0416 0.0416 0.0549 0.0509 0.0429 0.0468 0.0468
0.0447
free energy = -0.546359020525E+02 energy without entropy= -0.531707062151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9068174E-02 (-0.8329277E-02)
number of electron 88.0000019 magnetization
augmentation part 1.5603527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
1.6707 1.6707 1.3756 1.3756 0.8000 0.8000 0.6138 0.6138 0.4458 0.4458
0.3339 0.3339 0.2683 0.2683 0.2131 0.2131 0.1803 0.1803 0.1104 0.1104
0.1216 0.1017 0.1017 0.1083 0.0913 0.0652 0.0652 0.0801 0.0762 0.0645
0.0645 0.0535 0.0535 0.0345 0.0416 0.0416 0.0549 0.0509 0.0429 0.0468
0.0468 0.0447
free energy = -0.546449702263E+02 energy without entropy= -0.531481220990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1024401E-01 (-0.1038355E-01)
number of electron 88.0000016 magnetization
augmentation part 1.8461925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3277
1.8484 1.5250 1.4139 1.4139 0.7973 0.7973 0.6824 0.6824 0.4452 0.4452
0.3343 0.3343 0.3282 0.3282 0.2944 0.2131 0.2131 0.1982 0.1104 0.1104
0.1212 0.1212 0.1017 0.1017 0.1094 0.0912 0.0652 0.0652 0.0800 0.0763
0.0645 0.0645 0.0535 0.0535 0.0345 0.0416 0.0416 0.0549 0.0509 0.0429
0.0468 0.0468 0.0447
free energy = -0.546347262212E+02 energy without entropy= -0.532546020115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1995606E-03 (-0.2286574E-01)
number of electron 88.0000018 magnetization
augmentation part 1.7402092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3408
1.7133 1.7133 1.5296 1.5296 0.8552 0.8552 0.7002 0.7002 0.4476 0.4476
0.4142 0.4142 0.3386 0.3386 0.2890 0.2890 0.2131 0.2131 0.1983 0.1104
0.1104 0.1217 0.1217 0.1017 0.1017 0.1094 0.0912 0.0652 0.0652 0.0800
0.0763 0.0645 0.0645 0.0535 0.0535 0.0345 0.0416 0.0416 0.0549 0.0509
0.0429 0.0468 0.0468 0.0447
free energy = -0.546349257818E+02 energy without entropy= -0.531728837397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 46) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1936844E-01 (-0.1413553E-01)
number of electron 88.0000016 magnetization
augmentation part 1.6872057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
2.4109 1.3933 1.3933 0.9487 0.9487 0.6571 0.6571 0.4066 0.4066 0.3576
0.3576 0.3666 0.3135 0.2573 0.1416 0.1416 0.1171 0.0885 0.0885 0.1098
0.0103 0.0881 0.0881 0.0198 0.0790 0.0667 0.0667 0.0326 0.0326 0.0679
0.0634 0.0634 0.0422 0.0422 0.0444 0.0502 0.0502 0.0593 0.0577 0.0530
free energy = -0.546542942246E+02 energy without entropy= -0.531886107177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 47) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1690843E-01 (-0.3024935E-01)
number of electron 88.0000017 magnetization
augmentation part 1.9501636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3227
2.3904 1.2454 1.2454 1.0686 1.0686 0.7034 0.7034 0.6396 0.4445 0.4445
0.3809 0.3809 0.2804 0.2804 0.1441 0.1441 0.1428 0.1428 0.1086 0.0912
0.0912 0.0107 0.0950 0.0950 0.0186 0.0652 0.0652 0.0340 0.0340 0.0782
0.0698 0.0424 0.0424 0.0443 0.0655 0.0552 0.0552 0.0507 0.0563 0.0563
0.0581
free energy = -0.546373857912E+02 energy without entropy= -0.532634357265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 48) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1311354E-01 (-0.1292628E-02)
number of electron 88.0000018 magnetization
augmentation part 1.9785481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
2.4092 1.9024 1.9024 1.0920 1.0920 0.6273 0.6273 0.5202 0.5202 0.4503
0.4503 0.3525 0.3525 0.2677 0.2677 0.2314 0.1406 0.1406 0.1121 0.1121
0.0100 0.0901 0.0901 0.0938 0.0938 0.0203 0.0810 0.0646 0.0646 0.0333
0.0333 0.0508 0.0508 0.0701 0.0449 0.0449 0.0443 0.0653 0.0582 0.0553
0.0553 0.0511
free energy = -0.546504993268E+02 energy without entropy= -0.533134262964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 49) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1752400E-01 (-0.4287027E-02)
number of electron 88.0000017 magnetization
augmentation part 1.8651207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3534
2.3144 1.7052 1.7052 1.2136 1.2136 0.6709 0.6709 0.6301 0.6301 0.4450
0.4450 0.3464 0.3464 0.3226 0.2596 0.2596 0.2496 0.1411 0.1411 0.0966
0.0966 0.1082 0.1082 0.0104 0.0201 0.0909 0.0854 0.0854 0.0622 0.0622
0.0340 0.0340 0.0512 0.0512 0.0710 0.0652 0.0451 0.0451 0.0443 0.0582
0.0563 0.0552 0.0506
free energy = -0.546329753234E+02 energy without entropy= -0.532288589235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 50) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5494016E-02 (-0.2025083E-03)
number of electron 88.0000017 magnetization
augmentation part 1.8384905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
2.4863 2.4863 1.4558 1.4558 0.8676 0.8676 0.6236 0.6236 0.4451 0.4451
0.5316 0.5316 0.3437 0.3437 0.3159 0.2573 0.2573 0.2400 0.1399 0.1399
0.1188 0.1128 0.0930 0.0930 0.0103 0.0891 0.0891 0.0200 0.0850 0.0630
0.0630 0.0337 0.0337 0.0710 0.0516 0.0516 0.0448 0.0448 0.0443 0.0652
0.0579 0.0561 0.0561 0.0510
free energy = -0.546384693390E+02 energy without entropy= -0.532266116612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1245588E-02 (-0.1543607E-03)
number of electron 88.0000017 magnetization
augmentation part 1.8687800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.3484 1.3898 1.3898 1.4026 0.7369 0.7369 0.6589 0.6589 0.5027 0.3690
0.3690 0.2802 0.2376 0.2376 0.1504 0.1283 0.1283 0.1329 0.1176 0.1059
0.0103 0.0176 0.0176 0.0832 0.0832 0.0292 0.0769 0.0360 0.0360 0.0376
0.0418 0.0477 0.0477 0.0528 0.0531 0.0579 0.0615 0.0615 0.0662 0.0645
free energy = -0.546397149272E+02 energy without entropy= -0.532438263069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 52) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1814990E-03 (-0.8395886E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8476660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3396
2.3586 1.7973 1.3126 1.3126 1.0141 0.6683 0.6683 0.6559 0.4591 0.4591
0.3034 0.3034 0.3340 0.2725 0.1791 0.1791 0.1463 0.1314 0.1314 0.1188
0.1064 0.0968 0.0968 0.0100 0.0175 0.0175 0.0777 0.0276 0.0376 0.0376
0.0362 0.0480 0.0480 0.0429 0.0558 0.0558 0.0520 0.0589 0.0653 0.0653
0.0661
free energy = -0.546395334283E+02 energy without entropy= -0.532337181094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 53) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4932141E-03 (-0.1852617E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8407643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
2.3583 1.7987 1.5601 1.5601 0.9930 0.8248 0.8248 0.6244 0.6244 0.5263
0.4862 0.4275 0.3356 0.2745 0.1964 0.1964 0.1473 0.1473 0.1445 0.1303
0.1121 0.1064 0.0101 0.0135 0.0214 0.0779 0.0779 0.0485 0.0485 0.0297
0.0357 0.0357 0.0405 0.0438 0.0438 0.0620 0.0620 0.0522 0.0583 0.0655
0.0655 0.0639
free energy = -0.546400266424E+02 energy without entropy= -0.532306832374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 54) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2095197E-03 (-0.3614707E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8569510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
2.3506 2.0747 1.5069 1.5069 0.9679 0.9679 0.8254 0.8254 0.5619 0.5619
0.4392 0.4392 0.3365 0.3173 0.3173 0.2020 0.2020 0.1336 0.1336 0.1463
0.1250 0.1138 0.1080 0.0103 0.0181 0.0181 0.0655 0.0655 0.0527 0.0527
0.0738 0.0678 0.0678 0.0657 0.0635 0.0578 0.0520 0.0311 0.0317 0.0380
0.0380 0.0455 0.0384
free energy = -0.546398171227E+02 energy without entropy= -0.532378448107E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 55) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2745581E-03 (-0.6477899E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8579812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
2.3760 1.8300 1.8300 1.5853 1.5853 0.8049 0.8049 0.7751 0.7751 0.5924
0.5924 0.4273 0.4273 0.3625 0.3316 0.2427 0.2427 0.2707 0.1686 0.1323
0.1172 0.1104 0.0758 0.0758 0.0103 0.0148 0.0192 0.0835 0.0558 0.0558
0.0764 0.0295 0.0350 0.0350 0.0674 0.0674 0.0598 0.0598 0.0653 0.0398
0.0574 0.0450 0.0517 0.0492
free energy = -0.546400916808E+02 energy without entropy= -0.532385628805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 56) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1632793E-03 (-0.1812105E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8500730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
2.3088 1.6552 1.5125 1.5125 0.8850 0.8850 0.5478 0.5478 0.4535 0.4535
0.5262 0.4815 0.3058 0.2677 0.1999 0.0693 0.0693 0.1291 0.1187 0.1187
0.1075 0.0122 0.0104 0.0224 0.0224 0.0465 0.0465 0.0317 0.0327 0.0839
0.0440 0.0440 0.0774 0.0699 0.0699 0.0451 0.0662 0.0622 0.0544 0.0540
free energy = -0.546402549601E+02 energy without entropy= -0.532340679466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3779663E-04 (-0.1766239E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8581388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3780
2.5112 2.2547 1.5684 1.5684 0.8863 0.8863 0.6025 0.6025 0.5265 0.4991
0.4697 0.4697 0.3826 0.3047 0.2430 0.1948 0.0732 0.0732 0.1234 0.1234
0.1294 0.1077 0.0915 0.0108 0.0114 0.0673 0.0673 0.0759 0.0205 0.0231
0.0701 0.0331 0.0331 0.0332 0.0433 0.0433 0.0410 0.0614 0.0614 0.0568
0.0538
free energy = -0.546402927568E+02 energy without entropy= -0.532379477159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 58) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1259499E-03 (-0.5416684E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8565399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
3.0188 2.2833 1.5663 1.5663 0.9802 0.9802 0.6382 0.6382 0.5150 0.5029
0.3610 0.3610 0.4053 0.3900 0.3360 0.3360 0.2173 0.0682 0.0682 0.1368
0.1288 0.1085 0.1085 0.0106 0.0119 0.0927 0.0209 0.0241 0.0312 0.0312
0.0329 0.0411 0.0436 0.0436 0.0719 0.0666 0.0666 0.0541 0.0541 0.0608
0.0608 0.0624
free energy = -0.546404187067E+02 energy without entropy= -0.532368826773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 59) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.7292926E-04 (-0.1885970E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8589589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3971
3.0497 2.2829 1.5556 1.5556 1.0225 1.0225 0.6634 0.6634 0.4859 0.4859
0.5310 0.4820 0.3879 0.3879 0.3504 0.2659 0.1921 0.1921 0.0707 0.0707
0.1434 0.1286 0.1076 0.0892 0.0617 0.0617 0.0104 0.0124 0.0761 0.0761
0.0251 0.0251 0.0291 0.0331 0.0392 0.0403 0.0403 0.0672 0.0608 0.0608
0.0624 0.0531 0.0531
free energy = -0.546404916359E+02 energy without entropy= -0.532382611120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 60) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4432016E-04 (-0.5290398E-06)
number of electron 88.0000017 magnetization
augmentation part 1.8592486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4336
3.6396 2.2935 1.5347 1.5347 1.3588 1.3588 0.6157 0.6157 0.6675 0.6675
0.5906 0.5057 0.3362 0.3362 0.3623 0.3623 0.3048 0.3048 0.1904 0.0824
0.0824 0.1310 0.1310 0.1037 0.1037 0.0105 0.0132 0.0798 0.0203 0.0232
0.0724 0.0646 0.0646 0.0312 0.0332 0.0370 0.0418 0.0418 0.0417 0.0540
0.0540 0.0624 0.0591 0.0591
free energy = -0.546405359561E+02 energy without entropy= -0.532382030011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 61) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5195587E-04 (-0.9919083E-06)
number of electron 88.0000017 magnetization
augmentation part 1.8598912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
2.6571 2.0043 1.3274 1.3274 0.7979 0.6893 0.6893 0.5025 0.5025 0.4885
0.3868 0.3662 0.3297 0.3066 0.2318 0.1693 0.1693 0.1305 0.1002 0.1002
0.1014 0.0738 0.0738 0.0102 0.0135 0.0170 0.0200 0.0332 0.0332 0.0342
0.0404 0.0421 0.0455 0.0514 0.0697 0.0547 0.0634 0.0634 0.0596 0.0596
free energy = -0.546405879120E+02 energy without entropy= -0.532385968176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 62) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.1659416E-04 (-0.5760187E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8544413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
3.4367 2.3421 1.3780 1.3780 0.7746 0.7746 0.6696 0.5617 0.5218 0.5218
0.4304 0.3649 0.3455 0.3288 0.3067 0.2181 0.1657 0.1657 0.1251 0.0987
0.0987 0.0102 0.0136 0.0184 0.0193 0.0397 0.0397 0.0648 0.0648 0.0803
0.0317 0.0341 0.0440 0.0445 0.0658 0.0658 0.0502 0.0536 0.0562 0.0619
0.0611
free energy = -0.546405713178E+02 energy without entropy= -0.532361695771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 63) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4696508E-04 (-0.2623473E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8573313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4081
3.7553 2.3333 1.5307 1.5307 0.8940 0.8940 0.6931 0.6931 0.5546 0.4410
0.4410 0.4503 0.3617 0.3251 0.2848 0.2098 0.1946 0.1946 0.1471 0.1216
0.0998 0.0998 0.0100 0.0157 0.0157 0.0227 0.0227 0.0761 0.0600 0.0600
0.0326 0.0326 0.0460 0.0460 0.0433 0.0488 0.0658 0.0653 0.0520 0.0544
0.0602 0.0584
free energy = -0.546406182829E+02 energy without entropy= -0.532376238273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 64) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1753218E-04 (-0.1070134E-05)
number of electron 88.0000017 magnetization
augmentation part 1.8554661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4205
3.7826 2.3473 1.5018 1.5018 1.0579 1.0579 0.7252 0.6893 0.6893 0.4543
0.4543 0.4404 0.4404 0.3793 0.3209 0.3209 0.2099 0.1904 0.1904 0.1229
0.1083 0.1083 0.0893 0.0893 0.0100 0.0138 0.0159 0.0229 0.0229 0.0299
0.0319 0.0319 0.0761 0.0561 0.0561 0.0432 0.0489 0.0489 0.0529 0.0655
0.0587 0.0608 0.0608
free energy = -0.546406358151E+02 energy without entropy= -0.532367573617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 65) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6432687E-05 (-0.2836225E-06)
number of electron 88.0000017 magnetization
augmentation part 1.8554661 magnetization
free energy = -0.546406422478E+02 energy without entropy= -0.532370703623E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1254 2 -95.0670 3 -62.8932 4 -62.1090 5 -62.9225
6 -62.2784 7 -62.0876 8 -62.1954 9 -62.1132 10 -60.7064
11 -80.1367 12 -80.0317 13 -79.9883 14 -79.9669 15 -43.3510
16 -41.8635 17 -41.4965 18 -41.3850 19 -42.7561 20 -42.2551
21 -41.7010 22 -42.4808 23 -42.6541 24 -41.8573 25 -43.2833
26 -42.2934 27 -42.7018 28 -41.6194 29 -41.4610 30 -41.5833
31 -41.5166 32 -41.5173 33 -41.4563 34 -41.5744 35 -41.7448
36 -42.8593 37 -42.7268 38 -43.3022
E-fermi : -5.7903 XC(G=0): -2.0940 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7411 2.00000
2 -20.6697 2.00000
3 -20.6696 2.00000
4 -20.6522 2.00000
5 -16.3424 2.00000
6 -16.3107 2.00000
7 -16.2989 2.00000
8 -15.6869 2.00000
9 -15.5441 2.00000
10 -14.8886 2.00000
11 -14.6334 2.00000
12 -14.2234 2.00000
13 -12.7389 2.00000
14 -11.6860 2.00000
15 -11.0042 2.00000
16 -10.0042 2.00000
17 -8.0907 2.00000
18 -8.0673 2.00000
19 -8.0636 2.00000
20 -8.0589 2.00000
21 -8.0252 2.00000
22 -6.6509 2.00000
23 -6.0579 2.06756
24 -6.0453 2.07019
25 -5.9488 1.97605
26 -5.9414 1.95531
27 -5.8948 1.76444
28 -5.8921 1.75004
29 -5.8872 1.72253
30 -5.8815 1.68956
31 -5.8642 1.58008
32 -5.8599 1.55128
33 -5.8554 1.51995
34 -5.8541 1.51054
35 -5.8482 1.46766
36 -5.8431 1.42964
37 -5.8400 1.40588
38 -5.8391 1.39958
39 -5.8382 1.39212
40 -5.8322 1.34566
41 -5.8236 1.27701
42 -5.8077 1.14612
43 -5.7973 1.05908
44 -5.7954 1.04311
45 -5.7823 0.93204
46 -5.7795 0.90850
47 -5.7761 0.87971
48 -5.7610 0.75450
49 -5.7557 0.71134
50 -5.7435 0.61547
51 -5.7392 0.58270
52 -5.7256 0.48251
53 -5.7242 0.47300
54 -5.7196 0.44069
55 -5.7167 0.42142
56 -5.7136 0.40067
57 -5.7111 0.38430
58 -5.7095 0.37401
59 -5.7041 0.34008
60 -5.6947 0.28424
61 -5.6928 0.27342
62 -5.6890 0.25229
63 -5.6735 0.17442
64 -5.6625 0.12638
65 -5.6539 0.09310
66 -5.6071 -0.02817
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.989 27.898 0.000 0.000 0.000 0.001 0.000 0.000
27.898 38.941 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.000 0.001
0.000 0.000 0.000 4.399 -0.000 0.000 8.210 -0.000
0.000 0.000 0.001 -0.000 4.398 0.001 -0.000 8.207
0.001 0.001 8.208 0.000 0.001 15.327 0.001 0.002
0.000 0.000 0.000 8.210 -0.000 0.001 15.331 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.486 0.200 -0.026 0.001 0.002 0.005 0.001 -0.000
0.200 0.028 0.007 -0.005 -0.002 0.001 -0.000 -0.000
-0.026 0.007 0.478 -0.011 -0.035 0.031 -0.001 -0.001
0.001 -0.005 -0.011 0.412 0.002 -0.001 0.028 -0.000
0.002 -0.002 -0.035 0.002 0.506 -0.001 -0.000 0.033
0.005 0.001 0.031 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -226.01704 -273.06185 -118.60225 -98.63543 -58.43343 -4.68026
Hartree 739.15396 718.38454 786.69009 -58.21511 -40.19390 -16.27863
E(xc) -294.50332 -294.94677 -293.95042 -0.48398 -0.06737 0.26605
Local -1380.05530 -1310.00777 -1560.07458 156.75552 100.86487 12.69103
n-local -16.40667 -10.61845 -17.63952 3.04867 0.85175 -3.58327
augment 11.32529 11.74675 11.19402 0.09386 -0.01607 0.46972
Kinetic 1143.70913 1139.21788 1163.73704 -0.87633 -3.40783 10.87306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8876444 -13.3793719 -22.7393342 1.6872138 -0.4019869 -0.2423049
in kB -5.4660608 -4.3305306 -7.3600901 0.5461042 -0.1301120 -0.0784273
external PRESSURE = -5.7188938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.274E+01 -.331E+00 0.752E+01 -.279E+01 0.126E+00 -.759E+01 0.707E-01 0.291E+00 0.130E+00 0.144E-02 0.192E-02 -.394E-02
0.686E+01 -.346E+01 0.618E+02 -.695E+01 0.332E+01 -.604E+02 0.196E+00 -.105E+00 0.128E+01 -.245E-03 -.192E-04 -.425E-02
-.461E+01 0.265E+02 0.764E+00 0.494E+01 -.288E+02 -.601E+00 -.449E+00 0.286E+01 -.193E+00 -.178E-03 -.511E-03 -.913E-04
0.171E+02 -.179E+02 0.127E+02 -.271E+02 0.309E+02 -.184E+02 0.101E+02 -.131E+02 0.582E+01 0.140E-02 0.156E-03 0.197E-03
-.510E+01 -.140E+01 0.622E+01 0.514E+01 0.755E+00 -.689E+01 -.534E-01 0.934E+00 0.103E+01 0.439E-02 0.919E-03 0.339E-03
0.131E+02 -.925E+00 0.111E+02 -.193E+02 0.175E+01 -.236E+02 0.729E+01 -.107E+01 0.149E+02 0.423E-02 0.685E-03 -.827E-03
0.139E+02 -.180E+02 0.182E+02 -.249E+02 0.270E+02 -.281E+02 0.111E+02 -.911E+01 0.996E+01 -.262E-02 0.680E-03 0.482E-04
0.371E+01 0.466E+01 0.194E+02 -.374E+01 -.110E+02 -.324E+02 0.205E-01 0.725E+01 0.151E+02 0.259E-02 0.152E-03 -.900E-03
-.197E+02 0.652E+01 -.565E-01 0.347E+02 -.900E+01 -.893E+01 -.151E+02 0.252E+01 0.904E+01 -.238E-02 0.125E-02 -.722E-03
0.688E+01 0.723E+01 -.461E+02 -.700E+01 -.817E+01 0.539E+02 0.230E+00 0.124E+01 -.103E+02 0.487E-03 -.607E-03 0.192E-02
-.254E+02 -.233E+01 0.177E+02 0.273E+02 0.127E+01 -.192E+02 -.284E+01 0.143E+01 0.235E+01 -.435E-02 -.195E-02 0.293E-02
-.727E+01 0.322E+02 -.143E+02 0.747E+01 -.323E+02 0.142E+02 -.198E+00 0.153E+00 0.150E+00 -.401E-02 -.209E-02 0.219E-02
0.534E+01 -.628E+01 -.140E+01 -.484E+01 0.667E+01 0.219E+01 -.834E+00 -.403E+00 -.934E+00 -.678E-03 0.481E-02 0.808E-02
-.569E+00 -.158E+02 -.127E+02 0.585E+00 0.159E+02 0.121E+02 -.839E-02 -.839E-01 0.573E+00 -.188E-02 -.954E-03 0.387E-03
0.317E+02 -.381E+01 -.214E+02 -.360E+02 0.454E+01 0.239E+02 0.438E+01 -.764E+00 -.263E+01 -.202E-02 0.937E-03 0.607E-03
-.815E+00 -.264E+01 -.233E+00 0.793E+00 0.255E+01 0.266E+00 -.117E-02 0.266E-01 -.456E-02 -.119E-02 -.215E-02 0.797E-03
0.177E+01 0.231E+01 -.316E+00 -.182E+01 -.233E+01 0.319E+00 0.496E-02 0.795E-02 0.229E-01 0.837E-03 0.283E-03 0.145E-03
0.124E+01 -.191E+01 -.459E+01 -.134E+01 0.165E+01 0.421E+01 0.111E-01 -.272E-01 -.644E-01 0.803E-03 0.688E-04 -.179E-03
0.184E+02 -.106E+02 -.287E+01 -.194E+02 0.109E+02 0.316E+01 0.304E+01 -.153E+01 -.718E+00 -.790E-04 0.304E-03 -.146E-03
0.477E+01 -.617E+01 -.938E+01 -.430E+01 0.607E+01 0.840E+01 -.120E-01 0.658E-01 -.139E+00 -.158E-02 -.226E-03 0.135E-02
-.156E+01 -.453E+01 -.251E+01 0.155E+01 0.449E+01 0.250E+01 -.794E-02 0.129E-01 -.577E-02 -.671E-03 0.253E-03 0.286E-03
0.102E+01 -.149E+02 -.291E+02 -.102E+01 0.155E+02 0.304E+02 -.494E-01 -.166E+01 -.346E+01 0.553E-03 0.819E-03 0.138E-02
-.154E+02 -.216E+01 0.487E+01 0.164E+02 0.165E+01 -.508E+01 -.309E+01 0.111E+01 0.648E+00 -.136E-03 0.430E-03 -.135E-03
0.751E+01 0.171E+01 -.206E+01 -.712E+01 -.164E+01 0.200E+01 -.220E-01 -.112E-01 -.176E-01 0.119E-02 0.446E-03 0.663E-03
-.242E+02 0.185E+02 -.214E+02 0.274E+02 -.212E+02 0.243E+02 -.322E+01 0.278E+01 -.302E+01 -.137E-03 -.201E-03 0.465E-03
-.137E+02 0.131E+01 -.309E+02 0.142E+02 -.136E+01 0.318E+02 -.166E+01 0.250E+00 -.324E+01 0.232E-02 -.777E-04 0.226E-02
0.154E+02 0.784E+00 0.721E+01 -.168E+02 -.823E+00 -.726E+01 0.353E+01 0.221E+00 0.943E-01 -.921E-03 0.187E-03 0.211E-04
0.103E+01 0.298E-01 0.158E+01 -.101E+01 -.672E-01 -.155E+01 0.110E-01 0.228E-02 0.615E-02 -.669E-03 0.496E-04 -.243E-03
0.152E+01 -.304E+00 0.167E+01 -.150E+01 0.324E+00 -.166E+01 0.754E-02 0.123E-01 0.104E-01 -.538E-03 0.105E-03 -.211E-03
-.259E+00 -.138E+01 -.180E+01 0.219E+00 0.134E+01 0.179E+01 0.155E-01 0.109E-01 -.323E-01 0.569E-03 -.126E-03 0.160E-04
0.296E+01 0.149E+00 -.114E+01 -.286E+01 -.102E+00 0.106E+01 0.350E-01 0.175E-01 -.201E-01 0.337E-03 -.178E-03 0.951E-04
-.241E+01 -.231E+00 0.306E+01 0.248E+01 0.723E-01 -.285E+01 -.535E-02 -.111E-01 0.259E-01 0.555E-03 -.112E-03 -.385E-03
-.670E+00 0.747E+00 0.392E+01 0.702E+00 -.749E+00 -.385E+01 -.120E-01 0.108E-01 0.306E-01 0.910E-03 -.170E-03 0.591E-04
0.109E+01 -.250E+01 -.951E+00 -.109E+01 0.249E+01 0.947E+00 -.207E-02 -.493E-02 -.396E-02 0.135E-02 -.880E-04 0.365E-03
-.174E+01 -.468E+01 0.223E+01 0.162E+01 0.473E+01 -.230E+01 -.218E-01 0.762E-02 -.606E-01 0.145E-03 0.558E-04 0.293E-03
-.163E+01 -.430E+01 -.837E+01 0.206E+01 0.398E+01 0.856E+01 0.708E-01 -.617E-01 -.288E+00 -.107E-02 0.284E-03 0.554E-03
-.177E+02 -.262E+01 0.877E+01 0.189E+02 0.266E+01 -.865E+01 -.353E+01 -.175E+00 0.257E+00 -.911E-03 0.228E-03 -.879E-04
-.214E+02 0.295E+02 -.116E+02 0.243E+02 -.332E+02 0.132E+02 -.297E+01 0.387E+01 -.175E+01 0.147E-02 -.113E-02 0.508E-03
-----------------------------------------------------------------------------------------------
-.601E+01 0.305E+01 -.345E+02 0.000E+00 -.711E-14 -.373E-13 0.601E+01 -.303E+01 0.345E+02 -.705E-03 0.443E-02 0.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.020584 0.086936 0.051348
20.19571 2.59275 6.33345 0.104474 -0.243275 2.635111
8.41757 2.17007 10.68697 -0.126611 0.574955 -0.030478
21.92008 7.83170 1.23232 0.108864 -0.117559 0.062353
2.74767 16.07173 7.86615 -0.007153 0.285561 0.374644
3.04788 12.10148 10.21020 1.114679 -0.244588 2.337373
15.07318 11.68716 9.28502 0.100571 -0.115201 0.059502
0.58229 9.54699 5.56984 -0.001870 0.951159 2.101015
11.65680 4.84305 3.09076 -0.089428 0.042085 0.051683
20.19794 2.39455 8.30438 0.113254 0.288064 -2.598695
16.38162 5.21351 12.56546 -0.925442 0.363194 0.873469
14.80280 2.37823 0.47712 -0.003311 0.072371 -0.010931
8.47165 8.18661 12.92494 -0.340408 -0.009365 -0.132164
8.64412 10.25072 17.62019 0.005197 0.030088 0.042434
10.68609 5.01132 3.67799 0.102494 -0.037684 -0.090804
9.97557 13.89567 1.06136 -0.024141 -0.069308 0.029071
6.06679 3.79606 2.14585 -0.042249 -0.014142 0.025623
3.55018 3.03136 10.70877 -0.089214 -0.288613 -0.439905
7.69388 4.52180 10.78957 2.070362 -1.214579 -0.432689
14.65184 5.84258 14.27722 0.450813 -0.041342 -1.118794
16.70691 9.50831 14.68835 -0.016441 -0.027590 -0.011387
0.60080 10.09469 6.70656 -0.052983 -0.986388 -2.076776
8.48069 4.14817 10.61693 -2.000433 0.594853 0.447533
5.12756 7.65303 13.58756 0.368686 0.057126 -0.078114
15.78170 11.07735 9.94881 -0.074981 0.132054 -0.109505
3.63261 12.01671 11.35162 -1.185763 0.200598 -2.305916
11.86706 7.15826 11.52751 2.203131 0.181560 0.040859
15.08011 15.16365 6.68962 0.021892 -0.035636 0.033799
17.90717 8.92285 6.54840 0.022932 0.032132 0.020530
-0.20157 6.38623 9.31776 -0.023667 -0.031773 -0.036929
0.37033 9.61779 11.98448 0.134558 0.063843 -0.094923
6.82826 13.74361 8.61799 0.066102 -0.170520 0.231369
2.30327 2.10603 3.60223 0.020807 0.007801 0.095779
2.25391 12.67058 0.64333 -0.004998 -0.010171 -0.007096
8.23586 11.20359 10.62382 -0.137817 0.062493 -0.125568
12.70964 7.28397 13.08401 0.496664 -0.380854 -0.102676
12.74847 7.21182 11.54061 -2.267252 -0.139367 0.377986
0.57735 6.97421 1.62045 -0.111902 0.151083 -0.088133
-----------------------------------------------------------------------------------
total drift: 0.000477 0.021766 -0.002759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.6406422478 eV
energy without entropy= -53.2370703623 energy(sigma->0) = -54.17278495
d Force = 0.8436529E+00[ 0.620E+00, 0.107E+01] d Energy = 0.8471573E+00-0.350E-02
d Force = 0.5020813E+01[ 0.349E+01, 0.655E+01] d Ewald = 0.4734334E+01 0.286E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.308E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 22.3443
eigenvalue spectrum of G is 88.6836 88.6836 59.5999 59.5999 12.6661 6.8455 6.8455 3.7073 3.7073 1.4547
1.4547 0.9032 0.1114 0.5506 0.3517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2576977E+02 (-0.3585375E+03)
number of electron 88.0000006 magnetization
augmentation part 0.8191466 magnetization
free energy = -0.288708641368E+02 energy without entropy= -0.282333598191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1664735E+03 (-0.1057641E+03)
number of electron 87.9999982 magnetization
augmentation part 2.7103294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4077
0.4077
free energy = -0.195344351964E+03 energy without entropy= -0.195287094882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.6429781E+02 (-0.2622596E+02)
number of electron 87.9999973 magnetization
augmentation part 2.6942058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
0.2961 0.2961
free energy = -0.131046544828E+03 energy without entropy= -0.130979182393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2260116E+02 (-0.8231646E+01)
number of electron 87.9999986 magnetization
augmentation part 3.5364320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
0.2813 0.2813 0.2032
free energy = -0.108445381569E+03 energy without entropy= -0.108150821160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2017244E+02 (-0.2474333E+01)
number of electron 87.9999962 magnetization
augmentation part 3.5389563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
0.2764 0.2764 0.1938 0.0790
free energy = -0.882729455373E+02 energy without entropy= -0.881893812142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.3370694E+01 (-0.1470399E+01)
number of electron 87.9999991 magnetization
augmentation part 2.8334699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1923
0.3024 0.3024 0.1404 0.1404 0.0758
free energy = -0.849022520355E+02 energy without entropy= -0.844714711335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1679495E+01 (-0.1696103E+01)
number of electron 87.9999970 magnetization
augmentation part 3.5029579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1954
0.3026 0.3026 0.2020 0.2020 0.1170 0.0461
free energy = -0.832227568808E+02 energy without entropy= -0.831148510449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3381478E+01 (-0.7591054E+00)
number of electron 87.9999972 magnetization
augmentation part 2.5117879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
0.4283 0.4283 0.2247 0.1244 0.1244 0.0876 0.0462
free energy = -0.798412788871E+02 energy without entropy= -0.795313947842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7860002E+01 (-0.8197464E+00)
number of electron 87.9999981 magnetization
augmentation part 3.0133343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2254
0.5083 0.5083 0.2716 0.1513 0.1513 0.0961 0.0741 0.0420
free energy = -0.719812770002E+02 energy without entropy= -0.717631922499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4589907E+01 (-0.8911586E+00)
number of electron 88.0000003 magnetization
augmentation part 1.6782959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2156
0.5226 0.5226 0.2755 0.1726 0.1726 0.1123 0.0611 0.0611 0.0399
free energy = -0.673913699964E+02 energy without entropy= -0.667038235461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1186651E+01 (-0.6488833E+00)
number of electron 88.0000000 magnetization
augmentation part 2.5927419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2182
0.5908 0.5908 0.2205 0.1838 0.1838 0.1219 0.1219 0.0724 0.0562 0.0398
free energy = -0.662047187273E+02 energy without entropy= -0.657270844671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1954648E+01 (-0.1172532E+01)
number of electron 87.9999969 magnetization
augmentation part 2.9268658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
0.6522 0.6522 0.2765 0.2765 0.1512 0.1512 0.1180 0.0707 0.0707 0.0447
0.0382
free energy = -0.642500707007E+02 energy without entropy= -0.640000646422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3347888E+01 (-0.5237407E+00)
number of electron 87.9999993 magnetization
augmentation part 2.2398777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2205
0.6778 0.6778 0.2847 0.2847 0.1558 0.1558 0.1239 0.0796 0.0624 0.0624
0.0422 0.0387
free energy = -0.609021825239E+02 energy without entropy= -0.602753022365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2159601E+01 (-0.4163793E+00)
number of electron 87.9999977 magnetization
augmentation part 2.5684930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2110
0.6888 0.6888 0.2832 0.2832 0.1595 0.1595 0.1354 0.0738 0.0738 0.0594
0.0594 0.0413 0.0376
free energy = -0.587425818290E+02 energy without entropy= -0.579877988700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.7804993E-01 (-0.1596889E+00)
number of electron 87.9999995 magnetization
augmentation part 2.4673203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
0.7888 0.7888 0.3204 0.2705 0.2705 0.1556 0.1556 0.1156 0.0748 0.0748
0.0573 0.0503 0.0394 0.0394
free energy = -0.586645319030E+02 energy without entropy= -0.577070207442E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3688664E+00 (-0.8961005E+00)
number of electron 87.9999962 magnetization
augmentation part 0.7366116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
0.7992 0.7992 0.3337 0.3176 0.3176 0.1536 0.1536 0.1160 0.0756 0.0756
0.0603 0.0500 0.0393 0.0393 0.0229
free energy = -0.590333982826E+02 energy without entropy= -0.581498418177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 17) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1516594E+01 (-0.2551700E+00)
number of electron 87.9999967 magnetization
augmentation part 1.3653043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2217
0.8267 0.8267 0.3820 0.3820 0.2744 0.1533 0.1533 0.1143 0.0775 0.0775
0.0783 0.0474 0.0390 0.0390 0.0381 0.0381
free energy = -0.575168038217E+02 energy without entropy= -0.567832731830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1771963E+01 (-0.1011876E+00)
number of electron 87.9999964 magnetization
augmentation part 1.1870932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
0.8319 0.8319 0.3847 0.3847 0.2757 0.1523 0.1523 0.1040 0.0856 0.0856
0.0660 0.0540 0.0540 0.0489 0.0400 0.0400 0.0270
free energy = -0.557448410832E+02 energy without entropy= -0.547081320281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2636497E+00 (-0.9902909E-01)
number of electron 87.9999969 magnetization
augmentation part 1.5551549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2306
0.9105 0.9105 0.4399 0.4399 0.2955 0.1562 0.1562 0.1576 0.1576 0.1097
0.0749 0.0749 0.0566 0.0566 0.0399 0.0410 0.0410 0.0317
free energy = -0.554811913878E+02 energy without entropy= -0.544607664184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4352230E+00 (-0.2874233E+00)
number of electron 88.0000002 magnetization
augmentation part 1.5800770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2192
0.8200 0.8200 0.5034 0.5034 0.2735 0.1553 0.1553 0.1746 0.1746 0.1096
0.0759 0.0759 0.0743 0.0550 0.0435 0.0399 0.0399 0.0386 0.0325
free energy = -0.559164143418E+02 energy without entropy= -0.548519615419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7931219E+01 (-0.1423019E+01)
number of electron 88.0000020 magnetization
augmentation part 0.3879656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2085
0.8170 0.8170 0.4401 0.4401 0.3605 0.1531 0.1531 0.1655 0.1655 0.1402
0.0699 0.0699 0.0698 0.0540 0.0540 0.0546 0.0397 0.0368 0.0368 0.0327
free energy = -0.638476329977E+02 energy without entropy= -0.634336054602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7775966E+01 (-0.2228777E+00)
number of electron 87.9999972 magnetization
augmentation part 1.9795680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2149
0.8925 0.8925 0.4676 0.4676 0.3723 0.2680 0.1531 0.1531 0.1182 0.0912
0.0912 0.0734 0.0734 0.0715 0.0715 0.0524 0.0524 0.0392 0.0396 0.0396
0.0320
free energy = -0.560716667312E+02 energy without entropy= -0.554023391372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4986642E+00 (-0.4224330E+00)
number of electron 87.9999970 magnetization
augmentation part 2.5454433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2125
0.9144 0.9144 0.4870 0.4870 0.3900 0.2740 0.1535 0.1535 0.1097 0.0923
0.0923 0.0825 0.0825 0.0743 0.0743 0.0550 0.0437 0.0437 0.0397 0.0392
0.0392 0.0318
free energy = -0.555730025607E+02 energy without entropy= -0.550434406879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2766953E+00 (-0.2817710E+00)
number of electron 88.0000000 magnetization
augmentation part 2.1726139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
0.8869 0.8869 0.5171 0.5171 0.2988 0.2988 0.1539 0.1539 0.1525 0.1525
0.1247 0.1247 0.0693 0.0693 0.0612 0.0612 0.0570 0.0570 0.0480 0.0391
0.0390 0.0390 0.0320
free energy = -0.552963072341E+02 energy without entropy= -0.544549522408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1076910E+00 (-0.2472437E+00)
number of electron 87.9999996 magnetization
augmentation part 2.4019255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
0.8804 0.8804 0.8821 0.8821 0.3936 0.3936 0.1547 0.1547 0.1585 0.1585
0.1585 0.0941 0.0941 0.0628 0.0628 0.0705 0.0705 0.0524 0.0524 0.0474
0.0391 0.0390 0.0390 0.0320
free energy = -0.554039982310E+02 energy without entropy= -0.544905925802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2099897E+01 (-0.7652741E+00)
number of electron 88.0000016 magnetization
augmentation part 1.2974301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
1.0317 1.0317 0.8525 0.8525 0.4162 0.4162 0.1548 0.1548 0.1705 0.1705
0.1620 0.1011 0.1011 0.0646 0.0646 0.0699 0.0699 0.0700 0.0529 0.0529
0.0461 0.0390 0.0389 0.0389 0.0320
free energy = -0.575038953960E+02 energy without entropy= -0.564440825574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 27) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2019422E+00 (-0.1935064E+00)
number of electron 88.0000014 magnetization
augmentation part 1.4371621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2503
1.1016 1.1016 0.8484 0.8484 0.4185 0.4185 0.1931 0.1931 0.1550 0.1550
0.1521 0.1068 0.1068 0.0638 0.0638 0.0684 0.0684 0.0709 0.0709 0.0528
0.0528 0.0478 0.0391 0.0389 0.0389 0.0320
free energy = -0.573019532003E+02 energy without entropy= -0.562448213054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2308015E+00 (-0.1396894E+00)
number of electron 88.0000012 magnetization
augmentation part 1.5578261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2568
1.1799 1.1799 0.8843 0.8843 0.4179 0.4179 0.3098 0.1548 0.1548 0.1622
0.1366 0.1366 0.1039 0.1039 0.0956 0.0633 0.0633 0.0701 0.0701 0.0527
0.0527 0.0320 0.0389 0.0389 0.0466 0.0391 0.0429
free energy = -0.570711516584E+02 energy without entropy= -0.561192355204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9992224E+00 (-0.2599768E+00)
number of electron 88.0000030 magnetization
augmentation part 1.0803435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2613
1.2931 1.2931 0.8719 0.8719 0.4422 0.4422 0.2489 0.2489 0.1548 0.1548
0.1487 0.1487 0.1189 0.0998 0.0998 0.0635 0.0635 0.0709 0.0709 0.0663
0.0530 0.0530 0.0320 0.0459 0.0389 0.0389 0.0391 0.0419
free energy = -0.560719292810E+02 energy without entropy= -0.550162925498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3016050E+00 (-0.1922277E+00)
number of electron 88.0000019 magnetization
augmentation part 0.8844759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
1.3401 1.3401 0.8762 0.8762 0.4590 0.4590 0.2738 0.2738 0.1547 0.1547
0.1586 0.1586 0.1474 0.0970 0.0970 0.0637 0.0637 0.0766 0.0698 0.0698
0.0577 0.0531 0.0531 0.0464 0.0320 0.0389 0.0389 0.0391 0.0400
free energy = -0.563735343223E+02 energy without entropy= -0.550808174466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3253191E+00 (-0.6088534E-01)
number of electron 88.0000022 magnetization
augmentation part 0.7695325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2673
1.6838 1.1063 0.8933 0.8933 0.4804 0.4804 0.3268 0.3268 0.1892 0.1547
0.1547 0.1526 0.1526 0.1006 0.1006 0.0875 0.0636 0.0636 0.0700 0.0700
0.0731 0.0530 0.0530 0.0540 0.0462 0.0320 0.0389 0.0389 0.0391 0.0403
free energy = -0.566988534113E+02 energy without entropy= -0.553358577448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 32) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.1207215E+01 (-0.7503155E-01)
number of electron 88.0000027 magnetization
augmentation part 1.0423831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.7901 1.0589 0.9004 0.9004 0.4955 0.4955 0.3450 0.3450 0.2079 0.1547
0.1547 0.1529 0.1529 0.1060 0.1060 0.0897 0.0897 0.0635 0.0635 0.0711
0.0711 0.0614 0.0573 0.0532 0.0532 0.0464 0.0320 0.0389 0.0389 0.0391
0.0402
free energy = -0.554916386119E+02 energy without entropy= -0.542014927421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4777496E+00 (-0.6676186E-01)
number of electron 88.0000021 magnetization
augmentation part 1.5299589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2586
1.7904 1.0588 0.8998 0.8998 0.4955 0.4955 0.3437 0.3437 0.2067 0.1547
0.1547 0.1531 0.1531 0.1062 0.1062 0.0894 0.0894 0.0635 0.0635 0.0711
0.0711 0.0040 0.0603 0.0581 0.0532 0.0532 0.0464 0.0320 0.0389 0.0389
0.0391 0.0402
free energy = -0.550138890497E+02 energy without entropy= -0.537238110066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 34) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2824996E-01 (-0.7656908E-02)
number of electron 88.0000022 magnetization
augmentation part 1.4802471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
1.8255 1.0521 0.9145 0.9145 0.5703 0.5703 0.3925 0.3925 0.1548 0.1548
0.1771 0.1771 0.1722 0.1530 0.1530 0.0996 0.0996 0.0635 0.0635 0.0709
0.0709 0.0753 0.0753 0.0705 0.0531 0.0531 0.0535 0.0464 0.0320 0.0389
0.0389 0.0391 0.0401
free energy = -0.549856390875E+02 energy without entropy= -0.536757201532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7784951E-02 (-0.2485443E+00)
number of electron 88.0000000 magnetization
augmentation part 2.0288077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
1.9678 1.0322 0.9141 0.9141 0.6506 0.6506 0.3825 0.3825 0.2081 0.2081
0.1547 0.1547 0.1595 0.1595 0.1606 0.1033 0.1033 0.1051 0.0635 0.0635
0.0810 0.0708 0.0708 0.0671 0.0671 0.0531 0.0531 0.0532 0.0464 0.0320
0.0389 0.0389 0.0391 0.0401
free energy = -0.549778541367E+02 energy without entropy= -0.538859781146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 36) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3548570E-01 (-0.3223655E+00)
number of electron 88.0000004 magnetization
augmentation part 1.8965387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
1.9867 1.0399 0.9215 0.9215 0.6832 0.6832 0.3834 0.3834 0.2413 0.2413
0.1547 0.1547 0.1811 0.1571 0.1571 0.1160 0.1044 0.1044 0.0636 0.0636
0.0855 0.0703 0.0703 0.0747 0.0655 0.0655 0.0531 0.0531 0.0534 0.0464
0.0320 0.0389 0.0389 0.0391 0.0401
free energy = -0.550133398382E+02 energy without entropy= -0.537758881789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8674771E-01 (-0.4082645E-01)
number of electron 88.0000010 magnetization
augmentation part 1.7208847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
2.0127 1.0341 0.9262 0.9262 0.7005 0.7005 0.3905 0.3905 0.2489 0.2489
0.1547 0.1547 0.1615 0.1615 0.1491 0.1383 0.1383 0.0977 0.0977 0.0636
0.0636 0.0800 0.0800 0.0707 0.0707 0.0666 0.0666 0.0531 0.0531 0.0532
0.0464 0.0320 0.0389 0.0389 0.0391 0.0401
free energy = -0.551000875477E+02 energy without entropy= -0.538128993834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 38) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6343477E-01 (-0.1864141E-01)
number of electron 88.0000006 magnetization
augmentation part 1.8547555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2788
2.1622 0.9864 0.9296 0.9296 0.7173 0.7173 0.4064 0.4064 0.2770 0.2770
0.2642 0.2642 0.1547 0.1547 0.1506 0.1506 0.1249 0.1016 0.1016 0.0974
0.0636 0.0636 0.0706 0.0706 0.0775 0.0671 0.0671 0.0666 0.0531 0.0531
0.0533 0.0464 0.0320 0.0389 0.0389 0.0391 0.0401
free energy = -0.550366527798E+02 energy without entropy= -0.537723268432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8246274E-02 (-0.2497591E-01)
number of electron 88.0000002 magnetization
augmentation part 1.9893671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2809
2.2486 0.9302 0.9302 0.9613 0.7194 0.7194 0.4283 0.4283 0.4104 0.2987
0.2987 0.2386 0.1547 0.1547 0.1514 0.1514 0.1173 0.1173 0.1024 0.1024
0.0636 0.0636 0.0784 0.0784 0.0705 0.0705 0.0658 0.0658 0.0531 0.0531
0.0596 0.0532 0.0320 0.0464 0.0389 0.0389 0.0391 0.0401
free energy = -0.550448990536E+02 energy without entropy= -0.537916635176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3158264E-01 (-0.1569485E-01)
number of electron 88.0000001 magnetization
augmentation part 2.0810687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
2.2905 0.9326 0.9326 0.9503 0.7156 0.7156 0.4466 0.4466 0.4423 0.3190
0.3190 0.2394 0.1547 0.1547 0.1521 0.1521 0.1260 0.1260 0.1020 0.1020
0.0636 0.0636 0.0820 0.0820 0.0705 0.0705 0.0661 0.0661 0.0631 0.0531
0.0531 0.0320 0.0389 0.0389 0.0391 0.0464 0.0401 0.0528 0.0528
free energy = -0.550764816898E+02 energy without entropy= -0.538600770002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8610250E-02 (-0.8627092E-02)
number of electron 88.0000004 magnetization
augmentation part 1.9630247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
2.3024 0.9292 0.9292 0.9486 0.6555 0.6555 0.5976 0.5976 0.4145 0.4145
0.2377 0.2377 0.1547 0.1547 0.1753 0.1537 0.1537 0.1463 0.1463 0.1011
0.1011 0.0636 0.0636 0.0883 0.0793 0.0706 0.0706 0.0662 0.0662 0.0670
0.0531 0.0531 0.0320 0.0389 0.0389 0.0464 0.0391 0.0401 0.0532 0.0527
free energy = -0.550678714400E+02 energy without entropy= -0.537923245332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3157700E-01 (-0.1296751E-01)
number of electron 87.9999998 magnetization
augmentation part 2.0078411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2859
2.3475 0.9307 0.9307 0.9270 0.7148 0.7148 0.6771 0.6771 0.4028 0.4028
0.2490 0.2490 0.1547 0.1547 0.1871 0.1871 0.1520 0.1520 0.1276 0.1016
0.1016 0.1050 0.0636 0.0636 0.0805 0.0805 0.0706 0.0706 0.0661 0.0661
0.0657 0.0531 0.0531 0.0320 0.0389 0.0389 0.0464 0.0391 0.0401 0.0531
0.0523
free energy = -0.550362944403E+02 energy without entropy= -0.537757606536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1128493E-01 (-0.9225766E-02)
number of electron 88.0000001 magnetization
augmentation part 1.8877965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
2.3502 0.9297 0.9297 0.9234 0.7822 0.7822 0.7108 0.7108 0.4003 0.4003
0.2689 0.2689 0.2383 0.2383 0.1547 0.1547 0.1518 0.1518 0.1244 0.1244
0.1016 0.1016 0.0636 0.0636 0.0857 0.0800 0.0706 0.0706 0.0663 0.0663
0.0658 0.0531 0.0531 0.0320 0.0389 0.0389 0.0391 0.0401 0.0464 0.0581
0.0532 0.0526
free energy = -0.550475793664E+02 energy without entropy= -0.537379122509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6325721E-02 (-0.9395344E-02)
number of electron 88.0000001 magnetization
augmentation part 2.0051266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2995
2.3501 0.9265 0.9265 0.9551 0.8622 0.8622 0.7844 0.7844 0.4573 0.4108
0.4108 0.2700 0.2700 0.1547 0.1547 0.2019 0.1898 0.1516 0.1516 0.1293
0.1293 0.1014 0.1014 0.0636 0.0636 0.0880 0.0786 0.0706 0.0706 0.0666
0.0666 0.0664 0.0620 0.0531 0.0531 0.0320 0.0389 0.0389 0.0464 0.0391
0.0401 0.0532 0.0524
free energy = -0.550539050879E+02 energy without entropy= -0.537837335614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1225852E-02 (-0.4173296E-02)
number of electron 87.9999996 magnetization
augmentation part 2.0463503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
2.3543 1.1027 1.1027 1.0146 0.9254 0.9254 0.7103 0.7103 0.4119 0.4119
0.3792 0.3792 0.2384 0.2384 0.2135 0.1547 0.1547 0.1753 0.1518 0.1518
0.1265 0.1265 0.1015 0.1015 0.0636 0.0636 0.0877 0.0788 0.0706 0.0706
0.0666 0.0666 0.0663 0.0617 0.0531 0.0531 0.0320 0.0389 0.0389 0.0464
0.0391 0.0401 0.0532 0.0524
free energy = -0.550551309397E+02 energy without entropy= -0.537933766508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1413862E-01 (-0.4606515E-02)
number of electron 87.9999994 magnetization
augmentation part 1.9072097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
2.3574 0.9937 0.9937 0.7711 0.7711 0.6264 0.6264 0.4009 0.3362 0.3362
0.2412 0.2412 0.2334 0.1497 0.1497 0.1232 0.0838 0.0838 0.0960 0.0153
0.0206 0.0868 0.0726 0.0726 0.0336 0.0336 0.0332 0.0485 0.0485 0.0416
0.0416 0.0784 0.0696 0.0671 0.0629 0.0629 0.0513 0.0551 0.0551 0.0633
free energy = -0.550409923148E+02 energy without entropy= -0.537133224831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1059773E-01 (-0.1114647E-02)
number of electron 87.9999994 magnetization
augmentation part 1.8268219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2706
2.3822 0.9273 0.9273 0.7726 0.7726 0.5882 0.5882 0.5744 0.3661 0.3661
0.2763 0.2763 0.2270 0.2270 0.1556 0.1556 0.1255 0.0920 0.0920 0.0986
0.0139 0.0204 0.0837 0.0715 0.0715 0.0318 0.0318 0.0484 0.0484 0.0376
0.0409 0.0409 0.0770 0.0631 0.0631 0.0670 0.0672 0.0633 0.0516 0.0556
0.0541
free energy = -0.550515900468E+02 energy without entropy= -0.536785741417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 48) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4713127E-02 (-0.4777659E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8558556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2827
2.3803 0.7477 0.7477 0.7720 0.7720 0.7796 0.7796 0.7676 0.4569 0.4569
0.3450 0.3450 0.2457 0.2343 0.2343 0.1466 0.1466 0.1266 0.0901 0.0901
0.0136 0.0989 0.0203 0.0716 0.0716 0.0840 0.0313 0.0361 0.0361 0.0474
0.0474 0.0426 0.0426 0.0779 0.0628 0.0628 0.0698 0.0668 0.0647 0.0516
0.0550 0.0550
free energy = -0.550563031738E+02 energy without entropy= -0.536951927131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7163829E-03 (-0.2648712E-03)
number of electron 87.9999994 magnetization
augmentation part 1.8587868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
2.3659 1.2162 0.9765 0.9765 0.8019 0.8019 0.7198 0.7198 0.4963 0.4963
0.3304 0.3304 0.3271 0.3271 0.2237 0.2237 0.1502 0.1502 0.1259 0.0947
0.0947 0.0989 0.0131 0.0204 0.0825 0.0679 0.0679 0.0339 0.0339 0.0474
0.0474 0.0347 0.0422 0.0422 0.0757 0.0648 0.0648 0.0680 0.0649 0.0649
0.0511 0.0555 0.0555
free energy = -0.550570195566E+02 energy without entropy= -0.536927754167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 50) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3025364E-02 (-0.3196237E-03)
number of electron 87.9999994 magnetization
augmentation part 1.9003020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
2.3482 1.1962 1.1962 1.1318 1.1318 0.7534 0.7534 0.6256 0.6256 0.4297
0.3979 0.3979 0.3298 0.3298 0.2257 0.2257 0.2457 0.1509 0.1509 0.1260
0.0137 0.0872 0.0872 0.0978 0.0200 0.0745 0.0745 0.0831 0.0293 0.0378
0.0378 0.0445 0.0445 0.0428 0.0428 0.0766 0.0634 0.0634 0.0506 0.0554
0.0554 0.0692 0.0670 0.0637
free energy = -0.550600449204E+02 energy without entropy= -0.537140638207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2637134E-02 (-0.1720653E-02)
number of electron 87.9999996 magnetization
augmentation part 1.8447008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
2.2745 1.7263 1.1297 1.1297 0.8773 0.5239 0.5239 0.4664 0.4664 0.3703
0.3160 0.2982 0.1724 0.1724 0.1174 0.1174 0.1317 0.1165 0.1165 0.0918
0.0121 0.0193 0.0193 0.0268 0.0268 0.0502 0.0502 0.0343 0.0343 0.0414
0.0732 0.0732 0.0748 0.0644 0.0644 0.0614 0.0614 0.0470 0.0551 0.0529
free energy = -0.550574077867E+02 energy without entropy= -0.536852201930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 52) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3544589E-02 (-0.4710765E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8869622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
2.2186 2.0101 1.1099 1.1099 0.8713 0.5402 0.5402 0.5599 0.4359 0.4359
0.3259 0.3259 0.3010 0.1695 0.1695 0.1159 0.1159 0.1327 0.1143 0.1143
0.1024 0.0129 0.0233 0.0233 0.0202 0.0223 0.0493 0.0493 0.0344 0.0344
0.0409 0.0752 0.0752 0.0709 0.0464 0.0651 0.0651 0.0501 0.0589 0.0589
0.0553
free energy = -0.550609523755E+02 energy without entropy= -0.537053491237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 53) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6760203E-03 (-0.3321053E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8737423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3267
2.5099 2.0426 1.2181 1.2181 0.8949 0.5345 0.5345 0.5293 0.5293 0.4082
0.4082 0.3133 0.3133 0.3016 0.1752 0.1752 0.1180 0.1180 0.1309 0.1168
0.1168 0.0130 0.0210 0.0210 0.0232 0.0232 0.0866 0.0482 0.0482 0.0346
0.0346 0.0412 0.0777 0.0505 0.0505 0.0595 0.0595 0.0552 0.0640 0.0640
0.0697 0.0680
free energy = -0.550602763552E+02 energy without entropy= -0.536980419007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 54) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1380967E-02 (-0.1490326E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8456364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
2.4664 1.9393 1.3180 1.3180 0.8997 0.6056 0.6056 0.5618 0.5618 0.4027
0.4027 0.3677 0.3677 0.3025 0.2168 0.2168 0.1322 0.1322 0.1310 0.1160
0.1042 0.1042 0.0858 0.0129 0.0181 0.0181 0.0264 0.0264 0.0528 0.0528
0.0327 0.0327 0.0412 0.0763 0.0486 0.0486 0.0576 0.0576 0.0552 0.0640
0.0640 0.0707 0.0697
free energy = -0.550616573224E+02 energy without entropy= -0.536875432655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 55) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4690624E-03 (-0.1070475E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8658500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
2.5463 2.1338 1.4075 1.4075 0.9029 0.7388 0.7388 0.4765 0.4765 0.4545
0.3255 0.3255 0.3647 0.3647 0.2922 0.2084 0.2084 0.2074 0.1239 0.1239
0.1308 0.1089 0.1089 0.0858 0.0134 0.0173 0.0173 0.0490 0.0490 0.0266
0.0266 0.0323 0.0323 0.0405 0.0772 0.0567 0.0567 0.0698 0.0698 0.0679
0.0609 0.0502 0.0548 0.0548
free energy = -0.550611882600E+02 energy without entropy= -0.536960908990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 56) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.5015719E-03 (-0.5578327E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8693260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
2.3868 2.2361 1.2437 1.2437 1.0036 0.4711 0.4357 0.4357 0.3470 0.3470
0.3003 0.2762 0.2762 0.1414 0.1414 0.1748 0.1335 0.1050 0.1050 0.1144
0.1033 0.0103 0.0148 0.0148 0.0324 0.0324 0.0747 0.0665 0.0665 0.0308
0.0339 0.0396 0.0396 0.0555 0.0555 0.0689 0.0493 0.0536 0.0621 0.0644
free energy = -0.550616898319E+02 energy without entropy= -0.536971221142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 57) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4071252E-03 (-0.1251498E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8665229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3283
2.3749 2.2361 1.2927 1.2927 0.9573 0.5705 0.5705 0.4351 0.4351 0.3454
0.2947 0.2744 0.2744 0.2565 0.1561 0.1561 0.1343 0.1343 0.1355 0.1053
0.0909 0.0740 0.0740 0.0094 0.0149 0.0250 0.0264 0.0264 0.0419 0.0419
0.0334 0.0334 0.0398 0.0745 0.0614 0.0614 0.0504 0.0683 0.0628 0.0628
0.0543
free energy = -0.550620969571E+02 energy without entropy= -0.536958960034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 58) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1664604E-03 (-0.1325549E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8695469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
2.3895 2.2093 1.3691 1.3691 0.9867 0.7624 0.6497 0.6497 0.4069 0.4069
0.3493 0.2928 0.2928 0.2624 0.2624 0.1735 0.1356 0.1183 0.1183 0.1146
0.0805 0.0805 0.0078 0.0926 0.0141 0.0180 0.0290 0.0290 0.0403 0.0403
0.0348 0.0348 0.0392 0.0747 0.0710 0.0607 0.0607 0.0682 0.0653 0.0505
0.0569 0.0543
free energy = -0.550622634175E+02 energy without entropy= -0.536975472965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 59) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1652372E-03 (-0.9299602E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8679596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
2.3633 2.2304 1.3837 1.3837 0.8702 0.8702 0.7131 0.7131 0.4030 0.4030
0.3446 0.2831 0.2831 0.2834 0.2443 0.1924 0.0585 0.0585 0.1527 0.1289
0.1220 0.1220 0.0256 0.0256 0.0136 0.0187 0.0903 0.0345 0.0345 0.0341
0.0341 0.0374 0.0822 0.0822 0.0507 0.0507 0.0717 0.0717 0.0696 0.0568
0.0598 0.0619 0.0646
free energy = -0.550624286547E+02 energy without entropy= -0.536964436624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 60) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1085941E-03 (-0.7396917E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8667053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3812
2.6227 2.2364 1.7484 1.7484 0.9589 0.9589 0.8198 0.8198 0.4028 0.4028
0.4460 0.3937 0.3485 0.2934 0.2934 0.2595 0.2472 0.1551 0.1551 0.1303
0.1202 0.1202 0.0906 0.0827 0.0827 0.0082 0.0135 0.0282 0.0282 0.0186
0.0372 0.0372 0.0330 0.0354 0.0354 0.0742 0.0520 0.0520 0.0710 0.0682
0.0646 0.0570 0.0604 0.0604
free energy = -0.550625372487E+02 energy without entropy= -0.536959587392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 61) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3557054E-03 (-0.1886354E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8684848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2972
1.8868 1.3595 1.3595 0.9093 0.7364 0.7364 0.7124 0.4277 0.4277 0.3962
0.3962 0.3010 0.2777 0.2180 0.1354 0.1354 0.1420 0.1329 0.1329 0.0949
0.0844 0.0844 0.0088 0.0104 0.0131 0.0202 0.0598 0.0598 0.0306 0.0330
0.0400 0.0400 0.0418 0.0534 0.0539 0.0585 0.0737 0.0651 0.0696 0.0675
free energy = -0.550628929541E+02 energy without entropy= -0.536969988852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 62) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2815261E-03 (-0.2014507E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8752239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3144
1.6773 1.6330 1.6330 1.1307 0.8011 0.8011 0.5953 0.4942 0.4942 0.3864
0.3864 0.3034 0.3034 0.3016 0.1850 0.1850 0.1422 0.1422 0.1228 0.1228
0.0088 0.0103 0.0132 0.0200 0.0685 0.0685 0.0304 0.0397 0.0397 0.0331
0.0874 0.0418 0.0748 0.0748 0.0516 0.0568 0.0590 0.0738 0.0642 0.0642
0.0680
free energy = -0.550631744802E+02 energy without entropy= -0.536998790537E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 63) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3436973E-03 (-0.2542464E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8765420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3242
1.6454 1.6454 1.5857 1.5857 0.7853 0.7853 0.6834 0.4891 0.4891 0.3800
0.3800 0.3860 0.3695 0.2870 0.2500 0.1715 0.1715 0.1581 0.1581 0.1208
0.0976 0.0086 0.0105 0.0135 0.0207 0.0319 0.0319 0.0382 0.0382 0.0711
0.0711 0.0393 0.0454 0.0454 0.0759 0.0759 0.0637 0.0637 0.0566 0.0595
0.0635 0.0678
free energy = -0.550635181775E+02 energy without entropy= -0.537005956888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 64) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1910498E-03 (-0.2207356E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8748839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3267
1.5713 1.5713 1.7627 1.5639 0.7987 0.7987 0.6922 0.3729 0.3729 0.5013
0.5013 0.3972 0.3202 0.3202 0.3365 0.2847 0.2373 0.1546 0.1546 0.1229
0.1090 0.0948 0.0948 0.0086 0.0103 0.0132 0.0198 0.0280 0.0280 0.0401
0.0401 0.0719 0.0719 0.0418 0.0486 0.0486 0.0740 0.0576 0.0576 0.0592
0.0672 0.0634 0.0647
free energy = -0.550637092274E+02 energy without entropy= -0.536995040528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 65) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2654059E-03 (-0.2102415E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8762571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
1.9965 1.6359 1.6359 1.2229 0.8109 0.8109 0.6361 0.6361 0.4258 0.4416
0.4020 0.3799 0.3799 0.3396 0.2924 0.2086 0.2086 0.2428 0.1563 0.1563
0.1252 0.1033 0.1033 0.0102 0.0102 0.0128 0.0192 0.0903 0.0384 0.0384
0.0341 0.0341 0.0410 0.0786 0.0707 0.0707 0.0510 0.0570 0.0570 0.0671
0.0671 0.0583 0.0640 0.0668
free energy = -0.550639746333E+02 energy without entropy= -0.536998754270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 66) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.9645364E-04 (-0.1604897E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8747314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2755
1.3861 1.3861 1.1591 1.1591 0.4770 0.4770 0.5707 0.4354 0.4354 0.3366
0.3366 0.3440 0.3440 0.2147 0.2147 0.1901 0.1901 0.1445 0.1258 0.0089
0.0089 0.0141 0.0160 0.1010 0.0706 0.0706 0.0906 0.0347 0.0347 0.0326
0.0396 0.0622 0.0622 0.0813 0.0527 0.0527 0.0677 0.0677 0.0596 0.0644
free energy = -0.550640710869E+02 energy without entropy= -0.536986011971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 67) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.9907851E-04 (-0.1245455E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8731638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
1.4324 1.4324 1.2127 1.2127 0.5835 0.5835 0.5854 0.4385 0.4385 0.3403
0.3403 0.3486 0.3486 0.2987 0.2226 0.2226 0.1444 0.1444 0.1388 0.1166
0.0677 0.0677 0.0089 0.0089 0.0154 0.0154 0.0365 0.0365 0.0322 0.0916
0.0377 0.0680 0.0680 0.0511 0.0511 0.0798 0.0785 0.0610 0.0610 0.0676
0.0676
free energy = -0.550641701655E+02 energy without entropy= -0.536977433578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 68) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1370822E-03 (-0.1213734E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8726719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
2.1879 1.5446 0.8680 0.8680 0.8876 0.6273 0.6273 0.4410 0.4410 0.3349
0.3349 0.3519 0.3519 0.2516 0.2516 0.2668 0.2987 0.1430 0.1345 0.0161
0.1158 0.0601 0.0601 0.0079 0.0079 0.0147 0.0154 0.0908 0.0853 0.0699
0.0699 0.0391 0.0391 0.0373 0.0380 0.0744 0.0514 0.0531 0.0606 0.0606
0.0675 0.0675
free energy = -0.550643072477E+02 energy without entropy= -0.536971833342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 69) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1137121E-03 (-0.1170980E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8723308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2900
1.9400 1.6049 0.8282 0.8282 0.7688 0.6526 0.6167 0.6167 0.1729 0.4294
0.2887 0.2887 0.3578 0.3578 0.3514 0.2949 0.2949 0.2841 0.1429 0.1305
0.1169 0.0536 0.0536 0.0099 0.0099 0.0156 0.0156 0.0882 0.0882 0.0338
0.0338 0.0386 0.0386 0.0649 0.0649 0.0475 0.0498 0.0764 0.0599 0.0599
0.0677 0.0677 0.0659
free energy = -0.550644209598E+02 energy without entropy= -0.536967447504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 70) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3847081E-04 (-0.7119366E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8720200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
1.9557 1.5973 0.8468 0.8468 0.3580 0.7882 0.6659 0.6090 0.6090 0.3370
0.3370 0.4300 0.3636 0.3433 0.3433 0.2967 0.2967 0.2977 0.0875 0.0875
0.1430 0.1310 0.1123 0.0034 0.0102 0.0114 0.0157 0.0183 0.0896 0.0896
0.0665 0.0665 0.0381 0.0381 0.0347 0.0455 0.0525 0.0525 0.0773 0.0635
0.0635 0.0623 0.0682 0.0682
free energy = -0.550644594306E+02 energy without entropy= -0.536961713739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 71) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1569083E-03 (-0.1612520E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8718847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.3582 1.1565 0.6531 0.6531 0.6267 0.5269 0.5269 0.3432 0.3432 0.3808
0.3808 0.3190 0.2725 0.2541 0.2541 0.1024 0.1867 0.0314 0.1402 0.1176
0.0851 0.0851 0.1001 0.0027 0.0083 0.0101 0.0165 0.0165 0.0471 0.0471
0.0338 0.0750 0.0750 0.0820 0.0610 0.0610 0.0483 0.0698 0.0682 0.0548
free energy = -0.550646163389E+02 energy without entropy= -0.536954982426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 72) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.5356368E-03 (-0.5719379E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8702439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2358
1.1908 1.1908 0.7257 0.5295 0.5295 0.5778 0.5778 0.2171 0.3420 0.3420
0.3772 0.3772 0.3206 0.2976 0.2537 0.2537 0.1843 0.0263 0.1434 0.1144
0.0896 0.0896 0.1035 0.0026 0.0083 0.0102 0.0174 0.0159 0.0471 0.0471
0.0826 0.0694 0.0694 0.0331 0.0403 0.0485 0.0628 0.0628 0.0699 0.0669
0.0578
free energy = -0.550651519757E+02 energy without entropy= -0.536952292639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 73) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1174347E-03 (-0.3731980E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8701805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2320
1.1464 1.1464 0.7252 0.5723 0.5723 0.5638 0.5638 0.3778 0.3778 0.3299
0.3299 0.3226 0.3226 0.2166 0.2166 0.2027 0.2027 0.2008 0.1465 0.0083
0.0083 0.1086 0.1086 0.0871 0.0871 0.0076 0.0076 0.0146 0.0146 0.0478
0.0478 0.0333 0.0389 0.0759 0.0759 0.0800 0.0475 0.0563 0.0563 0.0687
0.0687 0.0583
free energy = -0.550652694105E+02 energy without entropy= -0.536930685611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 74) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6882044E-04 (-0.1621060E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8699829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
1.1226 0.9167 0.8552 0.5889 0.5889 0.5419 0.5419 0.2230 0.2230 0.3729
0.3729 0.2943 0.2943 0.3227 0.3227 0.2881 0.2881 0.2166 0.1641 0.1481
0.0940 0.0940 0.1084 0.1084 0.0071 0.0071 0.0060 0.0110 0.0130 0.0130
0.0821 0.0821 0.0328 0.0391 0.0391 0.0378 0.0484 0.0484 0.0689 0.0689
0.0658 0.0582 0.0582
free energy = -0.550653382309E+02 energy without entropy= -0.536921239084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 75) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.5367741E-04 (-0.1299019E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8698378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2248
1.0300 0.8392 0.8392 0.5860 0.5860 0.5698 0.5698 0.3698 0.3698 0.2555
0.2555 0.3612 0.3612 0.3293 0.2944 0.1139 0.2280 0.1778 0.1778 0.0514
0.0514 0.1597 0.1497 0.0958 0.0958 0.1091 0.1091 0.0036 0.0084 0.0113
0.0136 0.0230 0.0339 0.0441 0.0441 0.0834 0.0452 0.0452 0.0754 0.0692
0.0692 0.0684 0.0551 0.0599
free energy = -0.550652845535E+02 energy without entropy= -0.536912480456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 76) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2012262E-03 (-0.2367337E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8696895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2060
0.8762 0.6227 0.6227 0.6345 0.3209 0.5299 0.3680 0.3680 0.2130 0.2130
0.3715 0.3715 0.3196 0.3196 0.2606 0.2606 0.1835 0.1450 0.1450 0.1091
0.1083 0.1083 0.0913 0.0913 0.0013 0.0079 0.0089 0.0153 0.0225 0.0225
0.0358 0.0358 0.0431 0.0431 0.0343 0.0754 0.0644 0.0545 0.0598 0.0598
free energy = -0.550654857797E+02 energy without entropy= -0.536902116573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 77) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.4668594E-04 (-0.2397044E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8689335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2058
0.8835 0.6256 0.6256 0.6483 0.3176 0.4002 0.4002 0.5335 0.2125 0.2125
0.3716 0.3433 0.3199 0.3199 0.2796 0.2796 0.1706 0.1706 0.1486 0.1308
0.1059 0.1059 0.0905 0.0905 0.0013 0.0080 0.0089 0.0153 0.0755 0.0232
0.0232 0.0360 0.0360 0.0339 0.0706 0.0459 0.0459 0.0585 0.0585 0.0535
0.0580
free energy = -0.550654390938E+02 energy without entropy= -0.536893558149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 78) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.9786751E-04 (-0.2739863E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8685271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2038
0.8881 0.6370 0.6370 0.3214 0.6028 0.5560 0.4067 0.4067 0.2131 0.2131
0.3751 0.3442 0.3316 0.3316 0.2790 0.2790 0.2254 0.1574 0.1517 0.1340
0.0761 0.0761 0.1091 0.1091 0.0047 0.0012 0.0083 0.0101 0.0152 0.0222
0.0352 0.0352 0.0753 0.0664 0.0664 0.0334 0.0376 0.0679 0.0469 0.0540
0.0596 0.0596
free energy = -0.550655369613E+02 energy without entropy= -0.536869491941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 79) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8199178E-04 (-0.2206200E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8682088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2043
0.8947 0.6608 0.6608 0.5613 0.5613 0.4469 0.4469 0.3157 0.3750 0.3487
0.3370 0.3370 0.2133 0.2133 0.2614 0.2614 0.1931 0.1931 0.1571 0.0888
0.0888 0.1353 0.1177 0.1177 0.0011 0.0655 0.0655 0.0083 0.0076 0.0150
0.0150 0.0333 0.0333 0.0291 0.0781 0.0687 0.0687 0.0694 0.0373 0.0401
0.0529 0.0554 0.0554
free energy = -0.550654549695E+02 energy without entropy= -0.536854208923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 80) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1838886E-03 (-0.2470391E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8679406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2060
0.8771 0.7068 0.7068 0.5490 0.5490 0.4403 0.4403 0.3219 0.3743 0.3506
0.3451 0.3451 0.2264 0.2264 0.2963 0.1158 0.2432 0.1954 0.1954 0.1552
0.1418 0.1418 0.1233 0.0786 0.0786 0.0913 0.0913 0.0011 0.0781 0.0081
0.0087 0.0126 0.0152 0.0331 0.0331 0.0742 0.0697 0.0536 0.0581 0.0581
0.0587 0.0279 0.0364 0.0324
free energy = -0.550656388581E+02 energy without entropy= -0.536839214348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 81) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1340028E-04 (-0.2293807E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8676475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2041
0.7848 0.7848 0.4079 0.4079 0.5501 0.5501 0.5252 0.3948 0.3492 0.3492
0.3226 0.3080 0.2301 0.2301 0.1393 0.1393 0.1823 0.1823 0.1491 0.1491
0.1285 0.1285 0.0795 0.0795 0.0234 0.0912 0.0766 0.0621 0.0588 0.0588
0.0550 0.0033 0.0117 0.0117 0.0110 0.0439 0.0362 0.0180 0.0255 0.0255
free energy = -0.550656522584E+02 energy without entropy= -0.536823402511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 82) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3081377E-03 (-0.2689897E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8676224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
0.8460 0.8284 0.3785 0.3785 0.5179 0.5179 0.5256 0.3122 0.3122 0.3938
0.3551 0.3551 0.3262 0.3092 0.1586 0.1586 0.2386 0.1576 0.1576 0.1587
0.1491 0.1251 0.0772 0.0772 0.0878 0.0043 0.0807 0.0046 0.0137 0.0137
0.0113 0.0159 0.0601 0.0601 0.0641 0.0589 0.0475 0.0475 0.0345 0.0345
0.0306
free energy = -0.550659603961E+02 energy without entropy= -0.536809901784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 83) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1080830E-03 (-0.2836070E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8670255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2075
0.7912 0.7912 0.5596 0.5596 0.5395 0.4076 0.4076 0.3298 0.3298 0.4044
0.3477 0.3477 0.1810 0.1810 0.3286 0.3114 0.2614 0.1596 0.1596 0.1526
0.1526 0.1252 0.0818 0.0818 0.0013 0.0034 0.0425 0.0425 0.0089 0.0117
0.0167 0.0167 0.0853 0.0853 0.0310 0.0354 0.0408 0.0626 0.0626 0.0556
0.0556 0.0650
free energy = -0.550660684791E+02 energy without entropy= -0.536787751467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 84) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2963816E-03 (-0.2584625E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8667222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2056
0.7352 0.6511 0.6511 0.4700 0.4700 0.5384 0.5384 0.4292 0.1910 0.1910
0.2971 0.2971 0.3532 0.3532 0.3444 0.3349 0.2803 0.1554 0.1554 0.1577
0.1577 0.1353 0.0893 0.0893 0.0855 0.0855 0.0377 0.0377 0.0033 0.0033
0.0082 0.0114 0.0170 0.0170 0.0297 0.0345 0.0376 0.0576 0.0576 0.0678
0.0647 0.0570 0.0600
free energy = -0.550663648607E+02 energy without entropy= -0.536773955728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 85) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2926764E-03 (-0.3238330E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8659862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2058
0.8292 0.7339 0.4595 0.4595 0.5498 0.5498 0.5432 0.1819 0.1819 0.3207
0.3207 0.4204 0.3588 0.3588 0.3486 0.3296 0.2778 0.1257 0.1597 0.1597
0.1599 0.1599 0.1326 0.0608 0.0608 0.0870 0.0870 0.0003 0.0040 0.0085
0.0123 0.0158 0.0158 0.0285 0.0285 0.0354 0.0590 0.0590 0.0742 0.0570
0.0570 0.0647 0.0608 0.0589
free energy = -0.550666575371E+02 energy without entropy= -0.536758724173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 86) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2588056E-03 (-0.2561719E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8656637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.8024 0.6709 0.6709 0.4997 0.4997 0.4417 0.3036 0.3036 0.3654 0.3341
0.3341 0.2026 0.2738 0.1491 0.1491 0.1590 0.1590 0.1215 0.1215 0.1349
0.1349 0.1136 0.0657 0.0657 0.0018 0.0018 0.0078 0.0121 0.0133 0.0212
0.0421 0.0421 0.0780 0.0780 0.0580 0.0580 0.0702 0.0633 0.0314 0.0410
free energy = -0.550669163427E+02 energy without entropy= -0.536746958385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4131113E-03 (-0.3289246E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8647899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.8121 0.6693 0.6693 0.5053 0.5053 0.4489 0.2022 0.3292 0.3292 0.3778
0.3397 0.3397 0.2903 0.1477 0.1477 0.1942 0.1554 0.1554 0.1222 0.1222
0.1326 0.1065 0.0660 0.0660 0.0018 0.0018 0.0080 0.0127 0.0140 0.0201
0.0420 0.0420 0.0294 0.0859 0.0801 0.0709 0.0625 0.0625 0.0628 0.0419
0.0444
free energy = -0.550673294541E+02 energy without entropy= -0.536730237417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 88) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3049584E-03 (-0.3270190E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8644073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1918
0.8139 0.6916 0.6916 0.5050 0.5050 0.4623 0.3119 0.3119 0.3624 0.3520
0.3581 0.2921 0.1486 0.1486 0.1094 0.2074 0.1601 0.1601 0.1625 0.1625
0.1321 0.1203 0.0718 0.0718 0.0017 0.0017 0.0873 0.0873 0.0076 0.0110
0.0110 0.0208 0.0411 0.0411 0.0292 0.0386 0.0483 0.0483 0.0663 0.0663
0.0654 0.0684
free energy = -0.550676344125E+02 energy without entropy= -0.536721382213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 89) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2891645E-03 (-0.2630258E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8643342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
0.8622 0.7241 0.7241 0.4949 0.4949 0.4598 0.3275 0.3275 0.3671 0.3661
0.3439 0.1715 0.1715 0.2942 0.2327 0.2327 0.1931 0.1634 0.1634 0.0660
0.1575 0.1161 0.0730 0.0730 0.0916 0.0916 0.0003 0.0034 0.0083 0.0107
0.0126 0.0413 0.0413 0.0259 0.0259 0.0685 0.0685 0.0366 0.0470 0.0470
0.0537 0.0674 0.0646
free energy = -0.550679235770E+02 energy without entropy= -0.536712502932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 90) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2602140E-03 (-0.2552269E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8640818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
0.8784 0.7049 0.7049 0.3485 0.5021 0.5021 0.4452 0.3426 0.3426 0.3826
0.3625 0.3436 0.3123 0.2366 0.2366 0.1119 0.1298 0.1298 0.1856 0.1620
0.1382 0.1382 0.1209 0.0842 0.0842 0.0935 0.0935 0.0022 0.0022 0.0074
0.0117 0.0158 0.0158 0.0425 0.0425 0.0261 0.0702 0.0626 0.0626 0.0422
0.0422 0.0448 0.0535 0.0636
free energy = -0.550681837911E+02 energy without entropy= -0.536704063388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 91) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2779895E-03 (-0.2714507E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8637466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1835
0.9754 0.3998 0.3998 0.4906 0.4906 0.4795 0.3926 0.3926 0.4131 0.3638
0.1255 0.2839 0.2318 0.2318 0.1595 0.1595 0.1865 0.1685 0.0645 0.0645
0.0325 0.0325 0.0029 0.0029 0.0282 0.0282 0.0083 0.0135 0.0501 0.0501
0.0850 0.0850 0.0333 0.0689 0.0689 0.0679 0.0436 0.0588 0.0538 0.0538
free energy = -0.550684617805E+02 energy without entropy= -0.536696519560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 92) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3208111E-03 (-0.3235190E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8671291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1830
0.9600 0.3926 0.3926 0.4909 0.4909 0.4888 0.4263 0.3668 0.3668 0.3668
0.1376 0.2890 0.2356 0.2356 0.2357 0.1558 0.1558 0.1716 0.1613 0.0352
0.0352 0.0739 0.0739 0.0022 0.0022 0.0505 0.0505 0.0081 0.0135 0.0320
0.0320 0.0230 0.0854 0.0357 0.0759 0.0676 0.0676 0.0670 0.0494 0.0494
0.0532
free energy = -0.550687825916E+02 energy without entropy= -0.536700997104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 93) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4045866E-03 (-0.3556446E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8616873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1888
0.9531 0.4441 0.4441 0.5243 0.5243 0.4629 0.4629 0.3781 0.3781 0.3632
0.3438 0.1339 0.2535 0.2535 0.2330 0.2034 0.1403 0.1403 0.1731 0.0917
0.0917 0.0637 0.0637 0.0960 0.0022 0.0022 0.0081 0.0204 0.0204 0.0418
0.0418 0.0791 0.0791 0.0140 0.0204 0.0679 0.0639 0.0639 0.0367 0.0497
0.0497 0.0531
free energy = -0.550691871782E+02 energy without entropy= -0.536672207445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 94) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2621275E-03 (-0.2839380E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8622508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1960
0.8765 0.5666 0.5666 0.5533 0.5533 0.4354 0.4354 0.4303 0.4040 0.4040
0.1317 0.3508 0.3026 0.2605 0.2605 0.1503 0.1503 0.2046 0.1721 0.1721
0.0715 0.0715 0.0916 0.0796 0.0796 0.0024 0.0024 0.0221 0.0221 0.0344
0.0344 0.0080 0.0132 0.0202 0.0469 0.0469 0.0349 0.0717 0.0640 0.0640
0.0664 0.0480 0.0534
free energy = -0.550694493057E+02 energy without entropy= -0.536674481565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 95) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1908191E-03 (-0.1999146E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8623714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
0.8655 0.6866 0.6866 0.5797 0.5797 0.4467 0.4467 0.4302 0.4073 0.4073
0.3549 0.1415 0.3009 0.2405 0.2405 0.2465 0.2038 0.2038 0.2045 0.1652
0.0488 0.0942 0.0942 0.0688 0.0688 0.0012 0.0012 0.0391 0.0391 0.0086
0.0131 0.0181 0.0181 0.0819 0.0819 0.0249 0.0318 0.0694 0.0694 0.0665
0.0524 0.0524 0.0493 0.0542
free energy = -0.550696401248E+02 energy without entropy= -0.536668595533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 96) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1591485E-03 (-0.1663970E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8623465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1781
0.6072 0.6072 0.6674 0.4667 0.4667 0.4297 0.4028 0.3658 0.3658 0.2508
0.2508 0.2714 0.2110 0.2110 0.1210 0.1707 0.0830 0.0830 0.1153 0.1153
0.0923 0.0596 0.0596 0.0029 0.0029 0.0739 0.0739 0.0083 0.0175 0.0175
0.0195 0.0377 0.0377 0.0300 0.0409 0.0472 0.0638 0.0638 0.0568 0.0568
free energy = -0.550697992734E+02 energy without entropy= -0.536664254477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 97) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2231062E-03 (-0.1694455E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8624651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1785
0.7625 0.5980 0.5980 0.4769 0.4769 0.4220 0.3563 0.3459 0.3459 0.3117
0.2301 0.2301 0.2348 0.2348 0.1184 0.1049 0.1049 0.1479 0.1479 0.1115
0.1115 0.0882 0.0580 0.0580 0.0025 0.0025 0.0719 0.0719 0.0077 0.0173
0.0173 0.0372 0.0372 0.0221 0.0672 0.0338 0.0416 0.0416 0.0621 0.0537
0.0537
free energy = -0.550700223796E+02 energy without entropy= -0.536655417570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 98) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1443070E-03 (-0.1838051E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8621046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
0.9930 0.9051 0.9051 0.3921 0.3921 0.4434 0.2740 0.2740 0.3794 0.3420
0.3320 0.3320 0.1215 0.1413 0.1413 0.1899 0.1899 0.1763 0.1652 0.1112
0.0954 0.0954 0.0620 0.0620 0.0820 0.0767 0.0767 0.0745 0.0022 0.0022
0.0070 0.0391 0.0391 0.0174 0.0174 0.0214 0.0327 0.0398 0.0398 0.0623
0.0531 0.0531
free energy = -0.550701666866E+02 energy without entropy= -0.536653321024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 99) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1690041E-03 (-0.1433227E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8623095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2041
1.0331 0.8418 0.8418 0.4940 0.4940 0.4524 0.4265 0.4265 0.3861 0.3322
0.2984 0.2984 0.2858 0.1918 0.1918 0.1192 0.1991 0.1991 0.1365 0.1070
0.1070 0.0651 0.0651 0.0861 0.0218 0.0218 0.0032 0.0032 0.0064 0.0162
0.0162 0.0208 0.0712 0.0673 0.0673 0.0624 0.0524 0.0524 0.0544 0.0357
0.0410 0.0410 0.0435
free energy = -0.550703356907E+02 energy without entropy= -0.536652396558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 100) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1055227E-03 (-0.1132639E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8619479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
0.9769 0.9337 0.9337 0.4702 0.4702 0.4565 0.4565 0.4402 0.3723 0.3226
0.3226 0.2901 0.2901 0.2006 0.2006 0.1428 0.1428 0.1845 0.1845 0.1459
0.1044 0.1044 0.0658 0.0658 0.0879 0.0791 0.0383 0.0383 0.0031 0.0031
0.0108 0.0108 0.0089 0.0202 0.0202 0.0680 0.0680 0.0352 0.0352 0.0399
0.0491 0.0627 0.0607 0.0555
free energy = -0.550704412134E+02 energy without entropy= -0.536648901181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 101) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7893887E-04 (-0.8901018E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8614401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1977
1.3245 0.7861 0.7861 0.6687 0.5164 0.3537 0.3537 0.1820 0.1820 0.1367
0.2496 0.2496 0.2661 0.1754 0.1754 0.1515 0.1515 0.1382 0.1382 0.0937
0.0018 0.0018 0.0843 0.0068 0.0444 0.0444 0.0616 0.0616 0.0702 0.0658
0.0658 0.0191 0.0191 0.0180 0.0408 0.0408 0.0295 0.0420 0.0586 0.0514
free energy = -0.550705201523E+02 energy without entropy= -0.536644717191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 102) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1117267E-03 (-0.7513311E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8621911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2013
1.2761 0.8185 0.8185 0.7339 0.4518 0.3469 0.3469 0.3478 0.3478 0.3007
0.1817 0.1817 0.1380 0.1635 0.1635 0.1719 0.1719 0.1330 0.1330 0.1250
0.0936 0.0018 0.0018 0.0424 0.0424 0.0070 0.0689 0.0689 0.0179 0.0179
0.0176 0.0406 0.0406 0.0308 0.0404 0.0568 0.0568 0.0516 0.0717 0.0660
0.0660
free energy = -0.550706318790E+02 energy without entropy= -0.536648736545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 103) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4735425E-04 (-0.7225184E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8609691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2053
1.3258 0.8210 0.8210 0.7962 0.4646 0.3352 0.3352 0.3517 0.3517 0.3535
0.1899 0.1899 0.1375 0.2634 0.1592 0.1592 0.1615 0.1357 0.1357 0.1265
0.1265 0.0910 0.0020 0.0020 0.0417 0.0417 0.0069 0.0154 0.0178 0.0178
0.0608 0.0608 0.0304 0.0428 0.0428 0.0404 0.0707 0.0650 0.0650 0.0530
0.0580 0.0580
free energy = -0.550706792333E+02 energy without entropy= -0.536638408688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 104) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9078043E-04 (-0.6623548E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8613100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
1.2374 0.8394 0.8394 0.7700 0.7700 0.4030 0.3345 0.3345 0.3531 0.3531
0.2058 0.2058 0.1407 0.2643 0.2279 0.1588 0.1588 0.1890 0.1323 0.1323
0.1230 0.0022 0.0022 0.0434 0.0434 0.0896 0.0069 0.0158 0.0202 0.0202
0.0207 0.0378 0.0378 0.0779 0.0765 0.0489 0.0489 0.0429 0.0482 0.0629
0.0629 0.0577 0.0577
free energy = -0.550707700137E+02 energy without entropy= -0.536643814097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 105) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3707463E-04 (-0.3478334E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8612211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.1663 1.1663 0.8742 0.8742 0.6985 0.4341 0.4341 0.3434 0.2919 0.2919
0.2023 0.2023 0.2584 0.2584 0.1394 0.1820 0.1820 0.1330 0.1330 0.1218
0.1218 0.0749 0.0749 0.1134 0.0019 0.0019 0.0402 0.0402 0.0789 0.0768
0.0738 0.0077 0.0141 0.0171 0.0171 0.0314 0.0314 0.0444 0.0444 0.0409
0.0574 0.0574 0.0579 0.0579
free energy = -0.550708070884E+02 energy without entropy= -0.536640837274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 106) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5407226E-04 (-0.3836740E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8611408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
1.2431 1.2431 0.7284 0.4735 0.4735 0.4659 0.2317 0.2317 0.2889 0.2687
0.2687 0.1191 0.1799 0.1799 0.1776 0.1405 0.1405 0.0884 0.0884 0.1181
0.0386 0.0386 0.0034 0.0034 0.0030 0.0838 0.0115 0.0161 0.0173 0.0699
0.0665 0.0665 0.0605 0.0605 0.0297 0.0318 0.0509 0.0435 0.0426 0.0426
free energy = -0.550708611606E+02 energy without entropy= -0.536640876439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 107) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.7416421E-04 (-0.3001971E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8614835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1996
1.2061 1.2061 0.7234 0.5083 0.5083 0.4840 0.3249 0.3249 0.2268 0.2268
0.2819 0.1139 0.1623 0.1623 0.1875 0.1875 0.0961 0.0961 0.1434 0.1434
0.0944 0.0367 0.0367 0.0035 0.0035 0.0030 0.0797 0.0797 0.0119 0.0152
0.0173 0.0651 0.0651 0.0615 0.0536 0.0515 0.0479 0.0419 0.0419 0.0297
0.0306
free energy = -0.550709353248E+02 energy without entropy= -0.536638646949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 108) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5425503E-04 (-0.2255233E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8610547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2080
1.2578 1.2578 0.7185 0.5971 0.5971 0.4461 0.3791 0.3791 0.1153 0.3053
0.1909 0.1909 0.2725 0.1078 0.1078 0.1510 0.1510 0.1705 0.1705 0.1772
0.1349 0.0927 0.0364 0.0364 0.0031 0.0031 0.0030 0.0756 0.0756 0.0658
0.0658 0.0122 0.0154 0.0173 0.0600 0.0285 0.0299 0.0524 0.0516 0.0430
0.0430 0.0456
free energy = -0.550709895799E+02 energy without entropy= -0.536640892477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 109) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1628805E-04 (-0.1438158E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8610140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2273
1.4690 1.4690 0.7982 0.6730 0.4818 0.4818 0.4497 0.3764 0.3764 0.3552
0.3205 0.3205 0.1021 0.1494 0.1494 0.1700 0.1700 0.1560 0.1560 0.1483
0.0791 0.0791 0.0898 0.0898 0.0753 0.0359 0.0359 0.0107 0.0107 0.0011
0.0041 0.0135 0.0177 0.0177 0.0287 0.0623 0.0592 0.0592 0.0437 0.0437
0.0431 0.0487 0.0527
free energy = -0.550710058679E+02 energy without entropy= -0.536639914558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 110) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9460127E-05 (-0.1207834E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8610054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
1.5581 1.5581 0.8466 0.6747 0.4562 0.4562 0.4853 0.3573 0.3573 0.3525
0.3525 0.2911 0.2911 0.1020 0.1635 0.1635 0.1693 0.1693 0.1647 0.1647
0.1392 0.0761 0.0761 0.0924 0.0279 0.0279 0.0003 0.0055 0.0055 0.0115
0.0115 0.0171 0.0751 0.0306 0.0306 0.0679 0.0430 0.0430 0.0429 0.0628
0.0595 0.0595 0.0523 0.0523
free energy = -0.550710153280E+02 energy without entropy= -0.536639630842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 111) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2076315E-04 (-0.9776939E-05)
number of electron 87.9999995 magnetization
augmentation part 1.8609210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.9867 1.0275 1.0275 0.4754 0.4754 0.4568 0.4568 0.3992 0.2654 0.2654
0.2644 0.2228 0.2228 0.1652 0.1443 0.1443 0.0603 0.0709 0.0709 0.1159
0.0836 0.0836 0.0724 0.0689 0.0614 0.0614 0.0094 0.0094 0.0042 0.0242
0.0242 0.0137 0.0170 0.0230 0.0351 0.0351 0.0566 0.0476 0.0476 0.0432
free energy = -0.550710360912E+02 energy without entropy= -0.536639285753E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 112) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1592148E-04 (-0.1840589E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8596025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
1.9911 1.0340 1.0340 0.6400 0.5431 0.4530 0.4530 0.4082 0.3222 0.3222
0.2726 0.1930 0.1930 0.1586 0.1586 0.1715 0.0579 0.0785 0.0785 0.1506
0.1161 0.0852 0.0852 0.0043 0.0093 0.0093 0.0108 0.0241 0.0241 0.0179
0.0218 0.0706 0.0615 0.0615 0.0642 0.0364 0.0364 0.0572 0.0470 0.0470
0.0430
free energy = -0.550710520127E+02 energy without entropy= -0.536638478662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 113) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1266576E-04 (-0.1083237E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8610304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2530
1.9820 1.3348 1.3348 0.6317 0.6317 0.4906 0.4906 0.4628 0.3914 0.2872
0.2872 0.2112 0.2112 0.2263 0.1604 0.1385 0.1385 0.0851 0.0851 0.0564
0.1134 0.0863 0.0863 0.0042 0.0094 0.0094 0.0108 0.0245 0.0245 0.0704
0.0615 0.0615 0.0614 0.0614 0.0372 0.0372 0.0385 0.0561 0.0483 0.0483
0.0211 0.0183
free energy = -0.550710393469E+02 energy without entropy= -0.536637372897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 114) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.3358132E-04 (-0.6783032E-05)
number of electron 87.9999995 magnetization
augmentation part 1.8604411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
2.3466 1.4629 1.0629 0.8377 0.8377 0.4701 0.4701 0.4681 0.4383 0.3797
0.2796 0.2796 0.2706 0.2292 0.0961 0.0961 0.1960 0.0502 0.1331 0.1331
0.1022 0.0869 0.0869 0.0881 0.0038 0.0093 0.0093 0.0107 0.0253 0.0253
0.0181 0.0213 0.0701 0.0319 0.0391 0.0391 0.0612 0.0612 0.0588 0.0588
0.0544 0.0412 0.0486
free energy = -0.550710057656E+02 energy without entropy= -0.536637404418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 115) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2351565E-04 (-0.3801198E-05)
number of electron 87.9999995 magnetization
augmentation part 1.8601855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
2.3966 1.5476 1.0069 1.0069 0.7109 0.7109 0.4854 0.4854 0.4650 0.3622
0.3622 0.2919 0.2919 0.2641 0.2057 0.2057 0.0512 0.0812 0.0812 0.1450
0.1450 0.0939 0.0898 0.0826 0.0826 0.0046 0.0046 0.0262 0.0262 0.0097
0.0118 0.0182 0.0243 0.0703 0.0606 0.0606 0.0371 0.0371 0.0595 0.0595
0.0436 0.0436 0.0506 0.0506
free energy = -0.550709822499E+02 energy without entropy= -0.536637851023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 116) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.8516366E-05 (-0.2447258E-05)
number of electron 87.9999995 magnetization
augmentation part 1.8601855 magnetization
free energy = -0.550709737336E+02 energy without entropy= -0.536641868598E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0750 2 -94.6749 3 -62.7978 4 -62.1049 5 -62.9331
6 -62.2369 7 -62.0914 8 -62.2205 9 -62.0876 10 -60.3527
11 -80.1424 12 -80.0294 13 -79.9064 14 -79.9790 15 -43.2938
16 -41.8585 17 -41.4719 18 -41.4742 19 -42.9589 20 -42.2453
21 -41.6691 22 -42.3427 23 -42.8105 24 -41.7321 25 -43.2628
26 -42.4345 27 -43.9525 28 -41.6198 29 -41.4536 30 -41.5990
31 -41.4990 32 -41.5482 33 -41.4606 34 -41.5725 35 -41.7534
36 -43.5085 37 -44.0337 38 -43.2297
E-fermi : -5.7778 XC(G=0): -2.0897 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7391 2.00000
2 -20.6594 2.00000
3 -20.6460 2.00000
4 -20.6259 2.00000
5 -16.2958 2.00000
6 -16.2814 2.00000
7 -16.2580 2.00000
8 -15.6656 2.00000
9 -15.5731 2.00000
10 -15.2033 2.00000
11 -14.7689 2.00000
12 -14.2538 2.00000
13 -13.2655 2.00000
14 -12.7133 2.00000
15 -10.9466 2.00000
16 -9.5208 2.00000
17 -8.0635 2.00000
18 -8.0589 2.00000
19 -8.0489 2.00000
20 -8.0478 2.00000
21 -8.0286 2.00000
22 -6.6910 2.00000
23 -6.0870 2.05113
24 -5.9531 2.01414
25 -5.9373 1.97874
26 -5.9271 1.95018
27 -5.9072 1.88003
28 -5.8942 1.82363
29 -5.8833 1.76974
30 -5.8703 1.69747
31 -5.8617 1.64526
32 -5.8521 1.58345
33 -5.8480 1.55577
34 -5.8386 1.48911
35 -5.8371 1.47802
36 -5.8298 1.42367
37 -5.8265 1.39864
38 -5.8227 1.36969
39 -5.8202 1.35041
40 -5.8122 1.28663
41 -5.7988 1.17692
42 -5.7960 1.15333
43 -5.7843 1.05516
44 -5.7746 0.97303
45 -5.7693 0.92789
46 -5.7682 0.91866
47 -5.7635 0.87942
48 -5.7362 0.65596
49 -5.7298 0.60630
50 -5.7261 0.57809
51 -5.7243 0.56500
52 -5.7194 0.52809
53 -5.7135 0.48608
54 -5.7103 0.46343
55 -5.7059 0.43282
56 -5.7035 0.41654
57 -5.7000 0.39339
58 -5.6967 0.37224
59 -5.6944 0.35791
60 -5.6913 0.33859
61 -5.6880 0.31836
62 -5.6729 0.23329
63 -5.6631 0.18425
64 -5.6525 0.13696
65 -5.6461 0.11109
66 -5.6054 -0.00856
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.001 0.000 0.000
27.891 38.931 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.208 0.000 0.001 15.328 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.511 0.191 -0.024 -0.002 0.005 0.004 0.002 -0.001
0.191 0.025 0.007 -0.005 -0.003 0.001 0.000 -0.000
-0.024 0.007 0.477 -0.025 -0.031 0.029 -0.002 -0.001
-0.002 -0.005 -0.025 0.422 -0.006 -0.001 0.027 -0.001
0.005 -0.003 -0.031 -0.006 0.502 -0.001 -0.001 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.002 0.027 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -209.49927 -251.21808 -119.53780 -120.20875 -89.72071 -14.58286
Hartree 758.37186 742.44780 774.60998 -75.48301 -49.33114 -26.61087
E(xc) -295.00613 -295.46049 -294.55695 -0.54007 -0.31466 0.25795
Local -1420.77713 -1358.74754 -1541.28028 196.39505 143.87488 35.49791
n-local -19.21224 -11.45151 -17.09063 3.32479 1.67413 -3.19678
augment 11.25924 11.46333 11.14564 0.09675 0.02598 0.48494
Kinetic 1153.36443 1141.91824 1160.04948 -0.66093 -4.94988 8.64207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5929422 -15.1419396 -20.7542637 2.9238424 1.2585946 0.4923456
in kB -5.0470017 -4.9010247 -6.7175779 0.9463665 0.4073721 0.1593586
external PRESSURE = -5.5552015 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.222E+01 -.636E+00 0.984E+01 -.224E+01 0.514E+00 -.998E+01 0.320E-01 0.241E+00 0.202E+00 0.843E-03 -.498E-01 0.803E-03
0.639E+01 -.171E+02 0.729E+02 -.665E+01 0.160E+02 -.688E+02 0.288E+00 0.732E+00 -.271E+01 0.691E-01 -.257E-01 0.697E-01
-.349E+01 0.283E+02 0.192E+01 0.386E+01 -.317E+02 -.182E+01 -.456E+00 0.413E+01 -.162E+00 -.503E-01 0.864E-01 0.401E-01
0.176E+02 -.170E+02 0.108E+02 -.276E+02 0.300E+02 -.162E+02 0.101E+02 -.132E+02 0.562E+01 0.754E-01 -.486E-01 -.103E+00
-.578E+01 -.180E+01 0.675E+01 0.590E+01 0.124E+01 -.690E+01 -.312E+00 0.732E+00 0.204E+00 0.842E-01 0.785E-01 0.285E-01
0.136E+02 -.492E+01 0.113E+02 -.199E+02 0.795E+01 -.241E+02 0.708E+01 -.362E+01 0.147E+02 0.102E+00 0.160E-01 0.774E-01
0.152E+02 -.167E+02 0.182E+02 -.269E+02 0.246E+02 -.273E+02 0.123E+02 -.830E+01 0.942E+01 -.199E+00 0.119E+00 -.102E-01
0.317E+01 0.669E+00 0.214E+02 -.223E+01 -.251E+01 -.352E+02 -.133E+01 0.213E+01 0.165E+02 0.185E+00 0.246E-01 -.456E-01
-.191E+02 0.501E+01 -.188E+01 0.343E+02 -.707E+01 -.682E+01 -.152E+02 0.214E+01 0.887E+01 -.939E-01 -.243E-01 -.724E-01
0.884E+01 0.154E+02 -.568E+02 -.918E+01 -.171E+02 0.627E+02 0.411E+00 0.204E+01 -.729E+01 0.794E-01 0.532E-01 -.260E-01
-.291E+02 -.511E+01 0.210E+02 0.313E+02 0.409E+01 -.226E+02 -.308E+01 0.153E+01 0.228E+01 -.130E+00 -.148E+00 0.188E+00
-.619E+01 0.362E+02 -.186E+02 0.656E+01 -.366E+02 0.184E+02 -.256E+00 0.340E+00 0.652E-01 -.113E+00 0.129E+00 -.513E-02
0.494E+01 -.402E+01 0.611E+00 -.496E+01 0.461E+01 0.213E+00 0.176E-01 -.533E+00 -.111E+01 -.113E+00 -.916E-01 0.119E+00
0.145E+01 -.154E+02 -.191E+02 -.150E+01 0.153E+02 0.187E+02 0.126E+00 0.236E+00 0.432E+00 -.151E-01 -.465E-01 -.682E-01
0.319E+02 -.344E+01 -.211E+02 -.361E+02 0.404E+01 0.236E+02 0.435E+01 -.643E+00 -.255E+01 0.316E-01 -.908E-02 -.468E-01
-.201E+01 -.323E+01 -.916E+00 0.197E+01 0.309E+01 0.941E+00 0.360E-02 0.247E-01 -.138E-03 -.254E-01 -.456E-02 0.423E-02
0.168E+01 0.209E+01 -.519E+00 -.174E+01 -.211E+01 0.525E+00 0.633E-02 0.909E-02 0.225E-01 0.170E-01 0.452E-02 -.452E-02
0.930E+00 -.147E+01 -.321E+01 -.101E+01 0.135E+01 0.306E+01 0.225E-01 -.106E-01 -.319E-01 0.219E-01 0.477E-03 0.200E-02
0.176E+02 -.115E+02 -.270E+01 -.180E+02 0.116E+02 0.286E+01 0.257E+01 -.157E+01 -.671E+00 0.456E-02 -.644E-02 0.417E-02
0.550E+01 -.724E+01 -.916E+01 -.490E+01 0.708E+01 0.820E+01 -.640E-02 0.690E-01 -.152E+00 -.392E-02 -.426E-01 -.489E-02
-.157E+01 -.459E+01 -.254E+01 0.157E+01 0.458E+01 0.252E+01 -.107E-01 0.134E-01 -.644E-02 -.130E-01 -.261E-01 0.169E-01
0.407E+01 -.379E+01 -.316E+02 -.420E+01 0.390E+01 0.324E+02 0.263E+00 -.460E+00 -.356E+01 0.394E-01 0.278E-01 0.183E+00
-.138E+02 -.387E+01 0.522E+01 0.143E+02 0.361E+01 -.532E+01 -.265E+01 0.980E+00 0.617E+00 -.127E-01 -.201E-01 0.844E-02
0.641E+01 0.228E+01 -.158E+01 -.622E+01 -.225E+01 0.155E+01 -.298E-01 -.128E-01 -.201E-01 0.373E-01 -.109E-02 0.237E-03
-.268E+02 0.177E+02 -.207E+02 0.296E+02 -.197E+02 0.229E+02 -.348E+01 0.257E+01 -.286E+01 0.346E+00 -.262E+00 0.332E+00
-.132E+02 0.614E+01 -.308E+02 0.139E+02 -.649E+01 0.323E+02 -.171E+01 0.859E+00 -.344E+01 0.267E-02 0.821E-02 -.195E-01
0.161E+02 0.949E+00 0.101E+02 -.210E+02 -.110E+01 -.107E+02 0.448E+01 0.236E+00 0.512E+00 -.439E-01 -.323E-01 0.434E-01
0.997E+00 -.584E+00 0.223E+01 -.962E+00 0.420E+00 -.211E+01 0.649E-02 -.495E-02 0.802E-02 -.164E-01 0.857E-01 -.561E-01
0.133E+01 -.385E-01 0.168E+01 -.134E+01 0.108E+00 -.164E+01 0.510E-02 0.116E-01 0.108E-01 0.160E-01 -.478E-01 -.312E-01
-.451E+00 -.191E+01 -.168E+01 0.372E+00 0.184E+01 0.164E+01 0.135E-01 0.756E-02 -.307E-01 0.296E-01 -.337E-01 0.176E-01
0.335E+01 0.349E+00 -.678E+00 -.328E+01 -.293E+00 0.626E+00 0.368E-01 0.165E-01 -.168E-01 0.403E-01 0.447E-03 0.110E-01
-.255E+01 -.762E+00 0.345E+01 0.266E+01 0.508E+00 -.321E+01 -.148E-02 -.203E-01 0.271E-01 -.987E-02 0.117E-01 0.395E-02
-.752E+00 0.791E-01 0.397E+01 0.757E+00 -.111E+00 -.387E+01 -.103E-01 0.710E-02 0.327E-01 0.241E-01 0.234E-02 -.318E-02
0.169E+01 -.272E+01 -.108E+01 -.172E+01 0.270E+01 0.109E+01 -.120E-02 -.400E-02 -.981E-02 0.335E-01 0.112E-01 -.144E-01
-.195E+01 -.431E+01 0.262E+01 0.184E+01 0.448E+01 -.277E+01 -.290E-01 0.150E-01 -.672E-01 -.264E-01 -.244E-01 0.217E-01
-.396E+01 -.378E+01 -.113E+02 0.442E+01 0.351E+01 0.118E+02 0.710E-02 -.472E-01 -.705E+00 -.361E-01 -.368E-01 0.271E-01
-.197E+02 -.267E+01 0.996E+01 0.245E+02 0.293E+01 -.979E+01 -.442E+01 -.214E+00 0.364E+00 -.496E-01 -.450E-01 0.525E-01
-.212E+02 0.296E+02 -.115E+02 0.238E+02 -.331E+02 0.130E+02 -.291E+01 0.382E+01 -.166E+01 0.616E-01 -.663E-01 -.121E-02
-----------------------------------------------------------------------------------------------
-.650E+01 0.617E+01 -.336E+02 0.000E+00 0.284E-13 -.835E-13 0.623E+01 -.576E+01 0.329E+02 0.350E+00 -.434E+00 0.740E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.008013 0.069888 0.068408
20.32029 2.75264 6.46191 0.096716 -0.353600 1.466823
8.40577 2.23101 10.67488 -0.136379 0.830691 -0.018575
21.91862 7.84186 1.23324 0.227724 -0.273551 0.127115
2.53533 15.46353 7.63196 -0.113449 0.251313 0.078460
3.32955 12.07833 10.60154 0.890023 -0.577636 1.961301
15.02495 11.72843 9.26771 0.339208 -0.285541 0.249495
0.70418 10.07367 5.59507 -0.207630 0.318803 2.636773
11.66971 4.85287 3.09022 -0.165253 0.054339 0.095232
20.29060 2.29987 8.23315 0.155321 0.382768 -1.411738
16.32403 5.17552 12.67458 -1.028087 0.366362 0.893211
14.81999 2.55936 0.34651 -0.001464 0.142756 -0.056657
8.77804 8.11895 12.82278 -0.117781 -0.028903 -0.173184
8.08252 10.50304 16.90733 0.066446 0.098539 0.012458
10.68511 4.99831 3.67091 0.183076 -0.050388 -0.139027
9.96139 13.87995 1.05829 -0.066924 -0.117919 0.027508
6.06303 3.79519 2.14997 -0.041984 -0.011257 0.022346
3.24323 3.20214 10.56949 -0.033906 -0.135951 -0.181975
7.69611 4.51685 10.79928 2.185500 -1.552590 -0.506513
14.54242 5.80196 14.28992 0.588432 -0.127737 -1.115767
16.70768 9.50486 14.68704 -0.015980 -0.024831 -0.012921
0.61296 10.23839 6.86744 0.170083 -0.330557 -2.604759
8.48824 4.06532 10.60785 -2.091399 0.700327 0.521371
5.11021 7.64800 13.59230 0.196361 0.026276 -0.048106
15.79798 11.16093 9.90055 -0.280710 0.315564 -0.299701
3.87748 11.80703 11.69906 -0.973239 0.518796 -1.951773
11.83073 7.19603 11.59502 -0.464477 0.051096 -0.037079
15.09286 15.01009 6.80940 0.022807 -0.081934 0.067719
17.90325 8.92562 6.55125 0.002593 0.034000 0.020669
0.01881 6.13249 9.37189 -0.038475 -0.102964 -0.051918
0.38544 9.61294 11.99802 0.148665 0.073046 -0.059150
6.87571 13.68158 8.69162 0.097463 -0.261675 0.274773
2.30156 2.09574 3.62633 0.017368 -0.021435 0.125974
2.26950 12.66339 0.60396 -0.005336 -0.010095 -0.018471
8.21627 11.23407 10.59366 -0.174074 0.162539 -0.198796
12.69428 7.24065 12.94656 0.435786 -0.349781 -0.187804
12.60904 7.23715 11.67069 0.351844 -0.001391 0.582492
0.58045 6.97343 1.61041 -0.226886 0.302632 -0.158214
-----------------------------------------------------------------------------------
total drift: 0.081347 -0.023749 0.067020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.0709737336 eV
energy without entropy= -53.6641868598 energy(sigma->0) = -54.60204478
d Force = 0.4051069E+00[ 0.597E-01, 0.751E+00] d Energy = 0.4303315E+00-0.252E-01
d Force =-0.3744752E+02[-0.389E+02,-0.360E+02] d Ewald =-0.3742603E+02-0.215E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.231E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 24.9082
eigenvalue spectrum of G is108.1366108.1366 61.7510 61.7510 6.2963 6.2963 8.0710 6.4412 2.1419 1.3548
1.3548 0.2052 0.2052 0.9029 0.5779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4728117E+01 (-0.9381235E+02)
number of electron 88.0000001 magnetization
augmentation part 1.5931177 magnetization
free energy = -0.503428653484E+02 energy without entropy= -0.489894777821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.6139887E+02 (-0.3471676E+02)
number of electron 87.9999968 magnetization
augmentation part 3.8226549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2594
0.2594
free energy = -0.111741739502E+03 energy without entropy= -0.111641068114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3316304E+02 (-0.5902727E+01)
number of electron 88.0000015 magnetization
augmentation part 0.0856004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1969
0.2978 0.0959
free energy = -0.785787024901E+02 energy without entropy= -0.784808860425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1010579E+02 (-0.1042637E+01)
number of electron 87.9999983 magnetization
augmentation part 2.9730355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1731
0.2165 0.2165 0.0861
free energy = -0.684729111669E+02 energy without entropy= -0.682079707214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.8767346E+01 (-0.1245217E+01)
number of electron 87.9999965 magnetization
augmentation part 2.8048021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1711
0.2592 0.2592 0.0830 0.0830
free energy = -0.597055653059E+02 energy without entropy= -0.596142914303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1741112E+01 (-0.5320865E+00)
number of electron 87.9999957 magnetization
augmentation part 2.4557807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1804
0.3304 0.3304 0.0923 0.0923 0.0565
free energy = -0.579644532299E+02 energy without entropy= -0.575657341204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.6450108E+00 (-0.5974912E+00)
number of electron 88.0000012 magnetization
augmentation part 2.3944375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1814
0.3881 0.3881 0.0972 0.0870 0.0870 0.0410
free energy = -0.586094640783E+02 energy without entropy= -0.579084547460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1509592E+01 (-0.6415619E+00)
number of electron 87.9999984 magnetization
augmentation part 1.1591980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1723
0.4143 0.4143 0.1403 0.0797 0.0797 0.0389 0.0389
free energy = -0.570998722804E+02 energy without entropy= -0.564310084034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1502736E+01 (-0.2208297E+00)
number of electron 88.0000013 magnetization
augmentation part 1.5484828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
0.4122 0.4122 0.1906 0.0848 0.0848 0.0474 0.0474 0.0306
free energy = -0.555971363652E+02 energy without entropy= -0.547302256701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1618399E-02 (-0.2486994E+00)
number of electron 87.9999951 magnetization
augmentation part 2.0010795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1679
0.4362 0.4362 0.2891 0.0830 0.0830 0.0777 0.0422 0.0422 0.0215
free energy = -0.555955179660E+02 energy without entropy= -0.548226996997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3643293E+00 (-0.2302631E+00)
number of electron 87.9999998 magnetization
augmentation part 2.3387120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1980
0.5892 0.5892 0.3586 0.1304 0.0806 0.0806 0.0581 0.0369 0.0369 0.0197
free energy = -0.552311886962E+02 energy without entropy= -0.543779339070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5880529E+00 (-0.3425606E+00)
number of electron 87.9999964 magnetization
augmentation part 2.0300344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
0.7255 0.7255 0.3829 0.1598 0.0815 0.0815 0.0601 0.0403 0.0403 0.0315
0.0193
free energy = -0.558192416292E+02 energy without entropy= -0.547996649263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2623461E+00 (-0.3833078E+00)
number of electron 87.9999993 magnetization
augmentation part 2.7734596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2076
0.7732 0.7732 0.3642 0.1814 0.0824 0.0824 0.0598 0.0448 0.0448 0.0364
0.0298 0.0192
free energy = -0.555568955083E+02 energy without entropy= -0.547999766293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1118126E+01 (-0.1186686E+00)
number of electron 87.9999984 magnetization
augmentation part 2.5030949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2145
0.8582 0.8582 0.3007 0.2371 0.0979 0.0979 0.0789 0.0789 0.0561 0.0377
0.0377 0.0296 0.0192
free energy = -0.544387691112E+02 energy without entropy= -0.534008960199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1669395E+00 (-0.1202655E+00)
number of electron 87.9999992 magnetization
augmentation part 1.8621911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2280
0.9548 0.9548 0.3285 0.3285 0.1488 0.0943 0.0807 0.0807 0.0577 0.0390
0.0390 0.0361 0.0296 0.0192
free energy = -0.542718296410E+02 energy without entropy= -0.528941355211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.3755804E+00 (-0.1822834E+00)
number of electron 87.9999995 magnetization
augmentation part 1.8472162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2368
1.0472 1.0472 0.3877 0.3877 0.1592 0.0825 0.0825 0.0839 0.0673 0.0441
0.0441 0.0350 0.0350 0.0289 0.0192
free energy = -0.538962492734E+02 energy without entropy= -0.525191663272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2296320E+00 (-0.2388979E+00)
number of electron 88.0000008 magnetization
augmentation part 0.8861915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2372
1.0995 1.0995 0.4240 0.4240 0.1716 0.0830 0.0830 0.0840 0.0840 0.0474
0.0474 0.0374 0.0374 0.0297 0.0192 0.0243
free energy = -0.541258813055E+02 energy without entropy= -0.528465398788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9164539E+00 (-0.7410142E+00)
number of electron 88.0000010 magnetization
augmentation part 1.2154613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
1.0519 1.0519 0.4320 0.4320 0.1770 0.0829 0.0829 0.0777 0.0777 0.0765
0.0568 0.0379 0.0379 0.0376 0.0295 0.0192 0.0197
free energy = -0.550423352541E+02 energy without entropy= -0.539037234806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6496182E+00 (-0.2885536E+00)
number of electron 87.9999997 magnetization
augmentation part 1.4798700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
1.0415 1.0415 0.4312 0.4312 0.1774 0.0840 0.0840 0.0864 0.0696 0.0696
0.0597 0.0386 0.0386 0.0357 0.0297 0.0192 0.0194 0.0130
free energy = -0.543927170792E+02 energy without entropy= -0.531368124281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2294000E+00 (-0.1042870E+00)
number of electron 87.9999990 magnetization
augmentation part 1.6354635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2024
1.0313 1.0313 0.4310 0.4310 0.1784 0.0929 0.0828 0.0828 0.0633 0.0633
0.0700 0.0529 0.0529 0.0397 0.0371 0.0371 0.0292 0.0192 0.0196
free energy = -0.541633170578E+02 energy without entropy= -0.528482488266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6951823E-01 (-0.4698512E-01)
number of electron 87.9999996 magnetization
augmentation part 1.4878193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1951
1.0182 1.0182 0.4333 0.4333 0.1799 0.0853 0.0853 0.0941 0.0824 0.0824
0.0732 0.0556 0.0556 0.0393 0.0372 0.0372 0.0295 0.0223 0.0192 0.0196
free energy = -0.542328352873E+02 energy without entropy= -0.528815779773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2658828E+00 (-0.4190865E-01)
number of electron 87.9999997 magnetization
augmentation part 1.4939388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1919
1.0182 1.0182 0.4342 0.4342 0.1800 0.1079 0.1079 0.0822 0.0822 0.0880
0.0760 0.0760 0.0581 0.0440 0.0440 0.0391 0.0361 0.0361 0.0289 0.0192
0.0195
free energy = -0.539669525164E+02 energy without entropy= -0.525274603209E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1234227E+00 (-0.2647819E-01)
number of electron 87.9999994 magnetization
augmentation part 1.6041960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2025
1.0638 1.0638 0.4274 0.4274 0.1780 0.1780 0.1940 0.1940 0.1090 0.0807
0.0807 0.0811 0.0610 0.0502 0.0502 0.0404 0.0367 0.0367 0.0337 0.0286
0.0192 0.0195
free energy = -0.538435297722E+02 energy without entropy= -0.524087888807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1062714E+00 (-0.5460697E-01)
number of electron 87.9999991 magnetization
augmentation part 1.7314424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1976
1.0702 1.0702 0.4298 0.4298 0.1907 0.1907 0.1929 0.1929 0.1114 0.0807
0.0807 0.0858 0.0625 0.0530 0.0530 0.0378 0.0378 0.0355 0.0355 0.0362
0.0287 0.0192 0.0195
free energy = -0.539498011544E+02 energy without entropy= -0.525184081550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8381702E-01 (-0.1427852E-01)
number of electron 87.9999990 magnetization
augmentation part 1.7373202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2039
1.0820 1.0820 0.4216 0.4216 0.2279 0.2279 0.2368 0.2368 0.1776 0.0979
0.0811 0.0811 0.0723 0.0723 0.0622 0.0483 0.0483 0.0413 0.0365 0.0365
0.0341 0.0286 0.0192 0.0195
free energy = -0.538659841359E+02 energy without entropy= -0.524071689310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5511862E-03 (-0.2463121E-01)
number of electron 87.9999988 magnetization
augmentation part 1.7163135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2141
1.1133 1.1133 0.4071 0.4071 0.3983 0.3983 0.2305 0.2305 0.1856 0.1030
0.1030 0.0809 0.0809 0.0778 0.0581 0.0520 0.0520 0.0425 0.0425 0.0365
0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.538654329497E+02 energy without entropy= -0.523517480432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3583638E-01 (-0.5940298E-01)
number of electron 87.9999993 magnetization
augmentation part 1.5541137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
1.2384 1.2384 0.5671 0.5671 0.3913 0.3913 0.2213 0.2213 0.1808 0.1808
0.1051 0.0809 0.0809 0.0708 0.0708 0.0582 0.0498 0.0498 0.0453 0.0418
0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.538295965667E+02 energy without entropy= -0.523371997646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1148356E+00 (-0.7222565E-01)
number of electron 87.9999987 magnetization
augmentation part 1.8187236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
1.3717 1.3717 0.6706 0.6706 0.3672 0.3672 0.2193 0.2193 0.1986 0.1986
0.1069 0.0810 0.0810 0.0768 0.0768 0.0658 0.0587 0.0504 0.0504 0.0426
0.0426 0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.537147609699E+02 energy without entropy= -0.522640089091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 29) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9936780E-01 (-0.5549366E-01)
number of electron 87.9999996 magnetization
augmentation part 1.5347193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
1.3825 1.3825 0.6740 0.6740 0.3634 0.3634 0.2189 0.2189 0.1986 0.1986
0.1347 0.0809 0.0809 0.0884 0.0884 0.0726 0.0592 0.0533 0.0505 0.0455
0.0444 0.0420 0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.538141287745E+02 energy without entropy= -0.523679751878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8504632E-01 (-0.1840913E-01)
number of electron 87.9999992 magnetization
augmentation part 1.6814536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2333
1.3872 1.3872 0.6607 0.6607 0.3590 0.3590 0.2188 0.2188 0.1966 0.1966
0.1533 0.0967 0.0967 0.0809 0.0809 0.0704 0.0624 0.0624 0.0561 0.0507
0.0507 0.0427 0.0427 0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.537290824498E+02 energy without entropy= -0.523663703309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7550464E-04 (-0.3253925E-02)
number of electron 87.9999992 magnetization
augmentation part 1.6802850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2414
1.5646 1.2794 0.6281 0.6281 0.4149 0.4149 0.2944 0.2944 0.2191 0.2191
0.1735 0.1360 0.1111 0.0809 0.0809 0.0782 0.0782 0.0713 0.0606 0.0545
0.0494 0.0494 0.0430 0.0425 0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.537291579544E+02 energy without entropy= -0.523601204631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1206608E-01 (-0.1033291E-01)
number of electron 87.9999992 magnetization
augmentation part 1.5925101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2536
1.8317 1.1211 0.6347 0.6347 0.5399 0.5399 0.3282 0.3282 0.2194 0.2194
0.2006 0.2006 0.1196 0.0988 0.0809 0.0809 0.0754 0.0739 0.0629 0.0575
0.0547 0.0497 0.0497 0.0430 0.0425 0.0365 0.0365 0.0341 0.0286 0.0192
0.0195
free energy = -0.537170918740E+02 energy without entropy= -0.522887994216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 33) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3033742E-01 (-0.2653610E-01)
number of electron 87.9999993 magnetization
augmentation part 1.6216803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2558
1.8797 1.1103 0.6517 0.6517 0.6110 0.6110 0.3470 0.3470 0.2195 0.2195
0.2074 0.2074 0.1210 0.0987 0.0809 0.0809 0.0791 0.0693 0.0632 0.0573
0.0573 0.0547 0.0495 0.0495 0.0430 0.0425 0.0365 0.0365 0.0341 0.0286
0.0192 0.0195
free energy = -0.536867544529E+02 energy without entropy= -0.522490990459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2940583E-01 (-0.1068879E-01)
number of electron 87.9999995 magnetization
augmentation part 1.6019019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
1.9520 1.0517 0.7828 0.7828 0.6426 0.6426 0.3692 0.3692 0.2195 0.2195
0.2210 0.2210 0.1222 0.1222 0.1057 0.0809 0.0809 0.0737 0.0737 0.0692
0.0616 0.0545 0.0545 0.0496 0.0496 0.0430 0.0425 0.0365 0.0365 0.0341
0.0286 0.0192 0.0195
free energy = -0.536573486198E+02 energy without entropy= -0.522026577924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5562117E-01 (-0.2753252E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7792608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
1.9539 1.0546 0.8529 0.8529 0.6417 0.6417 0.3552 0.3552 0.2194 0.2194
0.2287 0.2287 0.1491 0.1491 0.1147 0.1013 0.0809 0.0809 0.0768 0.0696
0.0696 0.0608 0.0547 0.0547 0.0496 0.0496 0.0430 0.0425 0.0365 0.0365
0.0341 0.0286 0.0192 0.0195
free energy = -0.537129697882E+02 energy without entropy= -0.523273209283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6561046E-01 (-0.6920384E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8889726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2642
1.9770 1.0753 0.8915 0.8915 0.6301 0.6301 0.3379 0.3379 0.2194 0.2194
0.2370 0.2370 0.1829 0.1829 0.1156 0.1019 0.0809 0.0809 0.0788 0.0729
0.0729 0.0647 0.0610 0.0544 0.0544 0.0496 0.0496 0.0430 0.0425 0.0365
0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.537785802481E+02 energy without entropy= -0.524279783154E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1483682E-01 (-0.1360678E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8334982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
1.9997 1.0627 0.8965 0.8965 0.6280 0.6280 0.3128 0.3128 0.2931 0.2931
0.2194 0.2194 0.2227 0.2227 0.1237 0.1237 0.1029 0.0809 0.0809 0.0749
0.0704 0.0704 0.0625 0.0577 0.0547 0.0547 0.0496 0.0496 0.0430 0.0425
0.0365 0.0365 0.0341 0.0286 0.0192 0.0195
free energy = -0.537637434236E+02 energy without entropy= -0.523862868090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 38) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2668916E-02 ( 0.1664459E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8550393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
2.0496 1.0387 0.8579 0.8579 0.6145 0.6145 0.5291 0.5291 0.3534 0.3534
0.2194 0.2194 0.2239 0.2239 0.1365 0.1190 0.1028 0.0809 0.0809 0.0760
0.0760 0.0694 0.0694 0.0192 0.0195 0.0286 0.0365 0.0365 0.0341 0.0620
0.0425 0.0430 0.0496 0.0496 0.0585 0.0545 0.0545
free energy = -0.537610745080E+02 energy without entropy= -0.523932631179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1299792E-01 (-0.1457379E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8198360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2827
2.0119 1.0285 0.9052 0.9052 0.7539 0.7539 0.5651 0.5651 0.3650 0.3650
0.2194 0.2194 0.2386 0.2386 0.2026 0.1460 0.1179 0.1024 0.0809 0.0809
0.0775 0.0720 0.0720 0.0691 0.0192 0.0195 0.0286 0.0365 0.0365 0.0341
0.0617 0.0425 0.0430 0.0496 0.0496 0.0547 0.0547 0.0566
free energy = -0.537480765831E+02 energy without entropy= -0.523887027985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 40) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2919416E-02 (-0.1947549E-02)
number of electron 87.9999994 magnetization
augmentation part 1.7091976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
2.0813 1.0637 1.0637 1.0144 0.7942 0.7942 0.5587 0.5587 0.3686 0.3686
0.2194 0.2194 0.2650 0.2650 0.2031 0.2031 0.1409 0.1179 0.1027 0.0809
0.0809 0.0765 0.0720 0.0707 0.0707 0.0192 0.0195 0.0286 0.0365 0.0365
0.0341 0.0618 0.0425 0.0430 0.0496 0.0496 0.0569 0.0546 0.0546
free energy = -0.537509959994E+02 energy without entropy= -0.523359664449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1767815E-01 (-0.1107891E-02)
number of electron 87.9999994 magnetization
augmentation part 1.7318520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3007
2.1223 1.1680 1.1680 1.0055 0.8206 0.8206 0.5626 0.5626 0.4126 0.4126
0.3131 0.3131 0.2194 0.2194 0.2176 0.2176 0.1417 0.1181 0.1026 0.0809
0.0809 0.0763 0.0739 0.0710 0.0710 0.0192 0.0195 0.0286 0.0365 0.0365
0.0341 0.0680 0.0618 0.0425 0.0430 0.0496 0.0496 0.0546 0.0546 0.0568
free energy = -0.537333178462E+02 energy without entropy= -0.523112836101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 42) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1157382E-01 (-0.2703023E-02)
number of electron 87.9999992 magnetization
augmentation part 1.9078557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3129
2.1889 1.2898 1.2898 0.9496 0.8569 0.8569 0.6207 0.6207 0.4638 0.4638
0.3409 0.3409 0.2194 0.2194 0.2476 0.2097 0.1702 0.1465 0.1176 0.1026
0.0809 0.0809 0.0770 0.0749 0.0719 0.0708 0.0708 0.0192 0.0195 0.0286
0.0365 0.0365 0.0341 0.0618 0.0425 0.0430 0.0496 0.0496 0.0546 0.0546
0.0568
free energy = -0.537217440253E+02 energy without entropy= -0.523801851027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1526176E-01 (-0.6483353E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8715832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
2.1921 1.2751 1.2751 0.9241 0.8911 0.8911 0.7144 0.7144 0.4803 0.4803
0.3272 0.3272 0.3043 0.3043 0.2194 0.2194 0.2085 0.2085 0.1435 0.1178
0.1026 0.0809 0.0809 0.0766 0.0710 0.0710 0.0739 0.0711 0.0192 0.0195
0.0286 0.0365 0.0365 0.0341 0.0618 0.0425 0.0430 0.0496 0.0496 0.0546
0.0546 0.0568
free energy = -0.537064822682E+02 energy without entropy= -0.523479834538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 44) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3743043E-02 (-0.3758549E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8494103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
2.2288 1.4174 1.4174 1.0063 1.0063 0.9252 0.7782 0.7782 0.5305 0.5305
0.4438 0.4438 0.3396 0.3396 0.2194 0.2194 0.2666 0.2031 0.2031 0.1438
0.1178 0.1026 0.0809 0.0809 0.0767 0.0710 0.0710 0.0740 0.0712 0.0192
0.0195 0.0286 0.0365 0.0365 0.0341 0.0618 0.0425 0.0430 0.0496 0.0496
0.0546 0.0546 0.0568
free energy = -0.537027392247E+02 energy without entropy= -0.523378621449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3757422E-01 (-0.1334914E-02)
number of electron 87.9999993 magnetization
augmentation part 1.8623323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3503
2.2321 1.5163 1.5163 1.0227 1.0227 0.9483 0.8166 0.8166 0.5420 0.5420
0.4644 0.4644 0.3400 0.3400 0.2194 0.2194 0.2508 0.2508 0.2060 0.2060
0.1437 0.1178 0.1026 0.0809 0.0809 0.0767 0.0740 0.0710 0.0710 0.0712
0.0192 0.0195 0.0286 0.0365 0.0365 0.0341 0.0618 0.0425 0.0430 0.0496
0.0496 0.0546 0.0546 0.0568
free energy = -0.536651650097E+02 energy without entropy= -0.523091539196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 46) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1001668E-01 (-0.7123988E-03)
number of electron 87.9999992 magnetization
augmentation part 1.9146204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
2.0244 1.5979 1.5979 1.0277 1.0277 0.7542 0.7542 0.5564 0.5564 0.4382
0.4382 0.4319 0.3168 0.1593 0.0962 0.1805 0.1314 0.1179 0.1030 0.0121
0.0152 0.0181 0.0260 0.0260 0.0798 0.0318 0.0729 0.0729 0.0671 0.0671
0.0414 0.0414 0.0437 0.0437 0.0508 0.0508 0.0482 0.0601 0.0566 0.0566
free energy = -0.536551483331E+02 energy without entropy= -0.523041689793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 47) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3735898E-01 (-0.1165021E-02)
number of electron 87.9999993 magnetization
augmentation part 1.8683590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
2.0472 2.0270 2.0270 1.1143 0.9440 0.9440 0.7152 0.7152 0.5174 0.5174
0.4768 0.4768 0.3172 0.2993 0.1565 0.1565 0.1955 0.1272 0.1194 0.0933
0.0933 0.0122 0.0150 0.0181 0.0259 0.0259 0.0756 0.0727 0.0727 0.0692
0.0340 0.0406 0.0406 0.0635 0.0432 0.0432 0.0472 0.0513 0.0513 0.0563
0.0563
free energy = -0.536177893554E+02 energy without entropy= -0.522100347120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 48) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.9028806E-02 (-0.2775488E-02)
number of electron 87.9999993 magnetization
augmentation part 1.8736194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
2.0634 1.7725 1.6953 1.6953 0.9753 0.9753 0.8472 0.6865 0.6865 0.5110
0.5110 0.4483 0.4483 0.3601 0.3163 0.1563 0.1563 0.1866 0.1296 0.1186
0.0940 0.0122 0.0148 0.0182 0.0259 0.0259 0.0789 0.0361 0.0381 0.0381
0.0729 0.0729 0.0462 0.0462 0.0444 0.0670 0.0670 0.0527 0.0527 0.0573
0.0608 0.0608
free energy = -0.536268181616E+02 energy without entropy= -0.522159161886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9472625E-02 (-0.3120419E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8772925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
2.1799 1.6696 1.6696 1.5670 0.9969 0.9969 0.9359 0.7215 0.7215 0.5015
0.5015 0.4349 0.4349 0.3659 0.3183 0.1817 0.1817 0.1959 0.1959 0.1268
0.1212 0.0929 0.0121 0.0145 0.0178 0.0243 0.0243 0.0298 0.0340 0.0383
0.0466 0.0466 0.0757 0.0732 0.0732 0.0670 0.0670 0.0577 0.0577 0.0442
0.0517 0.0517 0.0558
free energy = -0.536173455366E+02 energy without entropy= -0.521749929180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 50) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1055542E-02 (-0.1084585E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8816008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
2.1867 1.6373 1.5222 1.5222 0.7531 0.7531 0.9432 0.7797 0.7797 0.7048
0.7048 0.5270 0.5270 0.4401 0.4401 0.3750 0.3532 0.3179 0.1586 0.1415
0.0385 0.0385 0.1158 0.1158 0.0123 0.0139 0.0190 0.0274 0.0274 0.0321
0.0321 0.0766 0.0728 0.0728 0.0684 0.0649 0.0404 0.0404 0.0428 0.0511
0.0511 0.0547 0.0547 0.0557
free energy = -0.536184010787E+02 energy without entropy= -0.521630268807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 51) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6841114E-02 (-0.3491021E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8975069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
2.2086 1.3458 1.3458 1.1786 0.7817 0.7817 0.5337 0.5668 0.4919 0.3377
0.3377 0.3159 0.1963 0.1963 0.1852 0.1515 0.1515 0.1285 0.1114 0.0576
0.0576 0.0973 0.0100 0.0238 0.0238 0.0148 0.0194 0.0277 0.0305 0.0741
0.0716 0.0716 0.0360 0.0426 0.0466 0.0466 0.0598 0.0598 0.0571 0.0571
free energy = -0.536252421926E+02 energy without entropy= -0.521976127957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 52) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.6683588E-02 (-0.2828709E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8927943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3471
2.3045 1.5996 1.5996 1.5056 0.7060 0.7060 0.5741 0.5741 0.5790 0.5790
0.3010 0.3010 0.3493 0.3410 0.3410 0.2912 0.2031 0.1291 0.1218 0.1012
0.1012 0.1022 0.0105 0.0127 0.0158 0.0203 0.0364 0.0364 0.0301 0.0301
0.0366 0.0414 0.0472 0.0472 0.0742 0.0718 0.0718 0.0642 0.0582 0.0582
0.0565
free energy = -0.536185586043E+02 energy without entropy= -0.521780049516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 53) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2032110E-02 (-0.2874604E-03)
number of electron 87.9999990 magnetization
augmentation part 1.8953179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3606
2.4187 1.7527 1.7527 1.5878 0.6647 0.6647 0.5732 0.5732 0.5843 0.5843
0.3281 0.3281 0.4238 0.3677 0.3191 0.3150 0.3150 0.1393 0.1393 0.1370
0.1370 0.1233 0.0103 0.0150 0.0150 0.0203 0.0808 0.0716 0.0716 0.0262
0.0737 0.0722 0.0295 0.0315 0.0341 0.0434 0.0434 0.0528 0.0528 0.0588
0.0588 0.0562
free energy = -0.536165264941E+02 energy without entropy= -0.521660448986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 54) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1118758E-02 (-0.3009943E-03)
number of electron 87.9999990 magnetization
augmentation part 1.8904819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3698
2.3863 1.7550 1.7550 1.4833 0.8263 0.8263 0.6997 0.6997 0.4943 0.4943
0.5045 0.5045 0.2506 0.2506 0.3716 0.3510 0.3510 0.3140 0.1914 0.1284
0.1284 0.1122 0.0776 0.0776 0.0900 0.0124 0.0124 0.0161 0.0184 0.0265
0.0265 0.0310 0.0335 0.0732 0.0732 0.0746 0.0643 0.0437 0.0451 0.0572
0.0572 0.0553 0.0575
free energy = -0.536176452516E+02 energy without entropy= -0.521591730114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 55) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6843130E-03 (-0.1017742E-03)
number of electron 87.9999990 magnetization
augmentation part 1.8891130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
2.3849 1.8015 1.8015 1.2518 1.1086 1.1086 0.7590 0.7590 0.7407 0.6019
0.2472 0.2472 0.4370 0.4370 0.3745 0.3745 0.3716 0.3263 0.3263 0.1581
0.1564 0.1246 0.0823 0.0823 0.1025 0.0898 0.0099 0.0142 0.0167 0.0194
0.0275 0.0275 0.0302 0.0730 0.0730 0.0706 0.0341 0.0427 0.0636 0.0486
0.0504 0.0581 0.0581 0.0565
free energy = -0.536183295646E+02 energy without entropy= -0.521574644683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 56) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2575232E-03 (-0.7782743E-04)
number of electron 87.9999990 magnetization
augmentation part 1.8879647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
2.2550 2.1090 1.4060 1.4060 0.9974 0.9974 0.8734 0.4043 0.4043 0.4030
0.3808 0.3277 0.3021 0.2788 0.1378 0.1378 0.1851 0.1851 0.1101 0.1101
0.1244 0.0100 0.0134 0.0165 0.0198 0.0278 0.0278 0.0308 0.0341 0.0642
0.0642 0.0794 0.0760 0.0718 0.0718 0.0450 0.0551 0.0551 0.0583 0.0583
free energy = -0.536185870878E+02 energy without entropy= -0.521543596914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 57) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4758697E-03 (-0.9471509E-04)
number of electron 87.9999990 magnetization
augmentation part 1.8858627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3736
2.2007 2.2007 1.3936 1.3936 1.0520 1.0520 0.8942 0.5714 0.5714 0.4968
0.3952 0.3342 0.3342 0.3346 0.2922 0.1306 0.1306 0.1768 0.1768 0.1387
0.1250 0.0100 0.0131 0.0172 0.0172 0.0232 0.0810 0.0283 0.0326 0.0392
0.0437 0.0437 0.0765 0.0745 0.0692 0.0610 0.0610 0.0639 0.0550 0.0550
0.0572
free energy = -0.536190629575E+02 energy without entropy= -0.521498791113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 58) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5785593E-03 (-0.7595591E-04)
number of electron 87.9999990 magnetization
augmentation part 1.8887233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
2.1812 2.1812 1.2569 1.2569 1.0760 1.0760 0.9693 0.8921 0.5265 0.5265
0.5448 0.4189 0.3403 0.3403 0.3339 0.2922 0.1184 0.1184 0.1685 0.1685
0.1529 0.1244 0.0100 0.0128 0.0170 0.0170 0.0857 0.0235 0.0288 0.0327
0.0362 0.0439 0.0439 0.0763 0.0740 0.0690 0.0607 0.0607 0.0631 0.0550
0.0550 0.0575
free energy = -0.536184843982E+02 energy without entropy= -0.521539242040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 59) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2859800E-03 (-0.2553953E-04)
number of electron 87.9999990 magnetization
augmentation part 1.8890892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4004
2.5252 2.0708 2.0708 1.4809 1.4809 0.8483 0.6015 0.6015 0.5793 0.4380
0.4380 0.2441 0.2441 0.4217 0.4217 0.3322 0.3322 0.3247 0.2448 0.1812
0.1812 0.1190 0.1086 0.0913 0.0099 0.0125 0.0168 0.0168 0.0242 0.0270
0.0329 0.0351 0.0751 0.0751 0.0459 0.0459 0.0688 0.0594 0.0594 0.0634
0.0560 0.0548 0.0548
free energy = -0.536187703782E+02 energy without entropy= -0.521540046571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 60) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1081747E-03 (-0.2294092E-04)
number of electron 87.9999990 magnetization
augmentation part 1.8882982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4212
2.2192 2.2192 2.3137 1.8065 1.8065 0.8526 0.6068 0.6068 0.6299 0.6299
0.2646 0.2646 0.4276 0.4276 0.3882 0.3882 0.3701 0.3313 0.3118 0.2259
0.1544 0.1544 0.1189 0.1093 0.0958 0.0103 0.0114 0.0127 0.0160 0.0221
0.0278 0.0751 0.0740 0.0686 0.0328 0.0377 0.0437 0.0437 0.0624 0.0494
0.0556 0.0556 0.0555 0.0555
free energy = -0.536188785529E+02 energy without entropy= -0.521558057113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 61) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.6965546E-04 (-0.7585942E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8889913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
3.0658 2.1451 1.4398 0.9575 0.9575 0.7878 0.6734 0.6734 0.4968 0.4968
0.3832 0.3832 0.3284 0.3198 0.2181 0.1666 0.1666 0.1254 0.1254 0.1181
0.0939 0.0939 0.0898 0.0088 0.0118 0.0168 0.0168 0.0239 0.0784 0.0356
0.0356 0.0473 0.0473 0.0717 0.0675 0.0529 0.0544 0.0544 0.0632 0.0601
free energy = -0.536189482084E+02 energy without entropy= -0.521564278447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 62) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1152431E-04 (-0.8162838E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8881463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
2.7424 2.7424 1.5560 0.9769 0.9769 0.6979 0.6979 0.6678 0.6678 0.3753
0.3753 0.4072 0.3560 0.3189 0.3293 0.1429 0.1429 0.1726 0.1304 0.1304
0.1148 0.1148 0.0911 0.0092 0.0119 0.0175 0.0175 0.0248 0.0274 0.0362
0.0362 0.0764 0.0560 0.0560 0.0717 0.0675 0.0541 0.0541 0.0532 0.0617
0.0617
free energy = -0.536189597327E+02 energy without entropy= -0.521565401713E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 63) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2434284E-04 (-0.4829960E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8888268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
2.6732 2.6732 1.5811 0.9747 0.9747 0.6849 0.6849 0.7053 0.7053 0.5414
0.2834 0.2834 0.3937 0.3418 0.3418 0.3199 0.2884 0.2884 0.1141 0.1141
0.1212 0.1212 0.0950 0.0125 0.0125 0.0109 0.0145 0.0230 0.0823 0.0301
0.0357 0.0357 0.0747 0.0714 0.0617 0.0617 0.0500 0.0500 0.0670 0.0627
0.0548 0.0576
free energy = -0.536189840755E+02 energy without entropy= -0.521565092804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 64) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3034913E-04 (-0.4629013E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8884648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
2.6843 2.6843 1.6248 1.3418 1.0228 1.0228 0.7032 0.7032 0.7029 0.5645
0.4575 0.4575 0.4028 0.3656 0.3332 0.3283 0.2862 0.1459 0.1459 0.1458
0.1458 0.1280 0.0099 0.0119 0.0148 0.0148 0.0923 0.0923 0.0232 0.0803
0.0803 0.0352 0.0352 0.0333 0.0716 0.0698 0.0603 0.0603 0.0624 0.0497
0.0497 0.0567 0.0533
free energy = -0.536190144247E+02 energy without entropy= -0.521554330536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1700250E-04 (-0.3313705E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8891924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4342
2.7865 2.7865 1.9429 1.5999 1.0056 0.9024 0.9024 0.7854 0.7854 0.8152
0.5444 0.4219 0.4219 0.3762 0.3762 0.3324 0.3127 0.2585 0.1478 0.1478
0.1431 0.1431 0.1129 0.1073 0.0948 0.0100 0.0142 0.0142 0.0119 0.0235
0.0323 0.0323 0.0353 0.0765 0.0723 0.0723 0.0497 0.0497 0.0588 0.0588
0.0543 0.0563 0.0625 0.0662
free energy = -0.536190314272E+02 energy without entropy= -0.521561125888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 66) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2356579E-04 (-0.1818799E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8888161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.5024 1.3539 1.3539 1.0572 1.0572 0.8331 0.6304 0.6304 0.6599 0.5746
0.4506 0.3543 0.3543 0.3535 0.3250 0.3028 0.2194 0.1229 0.1229 0.1098
0.0655 0.0655 0.0901 0.0115 0.0119 0.0119 0.0149 0.0799 0.0249 0.0327
0.0358 0.0358 0.0737 0.0693 0.0454 0.0493 0.0638 0.0589 0.0589 0.0544
free energy = -0.536190549930E+02 energy without entropy= -0.521556407651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 67) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.3014300E-05 (-0.1663503E-05)
number of electron 87.9999990 magnetization
augmentation part 1.8888161 magnetization
free energy = -0.536190519787E+02 energy without entropy= -0.521560039369E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0739 2 -94.6564 3 -62.7482 4 -62.0716 5 -62.9052
6 -62.3915 7 -61.9686 8 -62.2361 9 -62.1123 10 -60.3248
11 -80.1588 12 -80.0211 13 -79.9243 14 -79.9957 15 -43.2022
16 -41.8869 17 -41.4818 18 -41.4597 19 -43.2212 20 -42.3123
21 -41.6687 22 -42.2760 23 -43.0653 24 -41.7403 25 -43.8607
26 -41.9878 27 -46.1729 28 -41.6143 29 -41.4455 30 -41.6053
31 -41.5616 32 -41.5418 33 -41.4596 34 -41.5869 35 -41.7179
36 -43.6760 37 -46.3530 38 -43.4204
E-fermi : -5.7807 XC(G=0): -2.0901 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7506 2.00000
2 -20.6597 2.00000
3 -20.6538 2.00000
4 -20.6339 2.00000
5 -16.6485 2.00000
6 -16.3836 2.00000
7 -16.2356 2.00000
8 -15.5181 2.00000
9 -15.2653 2.00000
10 -15.1908 2.00000
11 -14.9981 2.00000
12 -14.4658 2.00000
13 -14.2550 2.00000
14 -12.7151 2.00000
15 -11.0941 2.00000
16 -9.5174 2.00000
17 -8.0600 2.00000
18 -8.0540 2.00000
19 -8.0458 2.00000
20 -8.0368 2.00000
21 -7.9742 2.00000
22 -6.6930 2.00000
23 -6.0653 2.06183
24 -5.9573 2.01658
25 -5.9356 1.96625
26 -5.9124 1.88909
27 -5.9105 1.88142
28 -5.8896 1.78699
29 -5.8817 1.74533
30 -5.8696 1.67620
31 -5.8601 1.61670
32 -5.8533 1.57128
33 -5.8420 1.49233
34 -5.8405 1.48152
35 -5.8386 1.46770
36 -5.8336 1.43017
37 -5.8294 1.39864
38 -5.8202 1.32676
39 -5.8167 1.29872
40 -5.8099 1.24427
41 -5.8042 1.19669
42 -5.7898 1.07654
43 -5.7840 1.02759
44 -5.7818 1.00901
45 -5.7790 0.98490
46 -5.7734 0.93764
47 -5.7689 0.89988
48 -5.7533 0.77051
49 -5.7424 0.68232
50 -5.7296 0.58224
51 -5.7280 0.57037
52 -5.7203 0.51332
53 -5.7156 0.47966
54 -5.7134 0.46455
55 -5.7071 0.42124
56 -5.7060 0.41349
57 -5.7022 0.38882
58 -5.7012 0.38211
59 -5.6998 0.37323
60 -5.6934 0.33353
61 -5.6904 0.31502
62 -5.6849 0.28335
63 -5.6776 0.24265
64 -5.6650 0.17971
65 -5.6462 0.09999
66 -5.6207 0.01983
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.001 0.000 0.000
27.891 38.931 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.326 0.002 0.002
0.000 0.000 0.001 8.208 0.000 0.002 15.328 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.025 -0.001 0.006 0.004 0.002 -0.001
0.190 0.025 0.008 -0.006 -0.003 0.001 0.000 -0.000
-0.025 0.008 0.484 -0.029 -0.031 0.029 -0.002 -0.001
-0.001 -0.006 -0.029 0.437 -0.003 -0.001 0.028 -0.000
0.006 -0.003 -0.031 -0.003 0.504 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.002 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -217.28672 -266.86893 -102.68952 -102.15104 -51.95250 -4.43079
Hartree 753.23502 729.30422 787.61611 -64.54345 -31.79025 -22.79047
E(xc) -295.91323 -296.19008 -295.21571 -0.45966 -0.14505 0.25285
Local -1404.53863 -1328.40412 -1570.54711 168.52659 91.15050 25.58655
n-local -20.73812 -13.75400 -18.60258 2.42218 2.39779 -3.69280
augment 11.41225 11.81985 11.44551 0.08046 -0.11253 0.45562
Kinetic 1159.45694 1146.70696 1163.30048 -0.38051 -8.91820 8.15954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4661933 -11.4798089 -18.7865130 3.4945675 0.6297670 3.5405116
in kB -2.7402713 -3.7156949 -6.0806718 1.1310943 0.2038381 1.1459651
external PRESSURE = -4.1788793 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.195E+01 -.830E+00 0.967E+01 -.197E+01 0.663E+00 -.980E+01 0.269E-01 0.234E+00 0.196E+00 -.268E-03 0.434E-03 0.126E-02
0.600E+01 -.373E+01 0.742E+02 -.600E+01 0.349E+01 -.698E+02 0.495E-01 0.114E+00 -.286E+01 0.347E-02 -.626E-04 0.358E-02
-.433E+01 0.311E+02 0.195E+01 0.476E+01 -.350E+02 -.179E+01 -.616E+00 0.472E+01 -.170E+00 -.681E-03 0.595E-03 0.252E-02
0.182E+02 -.178E+02 0.109E+02 -.285E+02 0.312E+02 -.165E+02 0.101E+02 -.132E+02 0.554E+01 0.273E-02 0.179E-04 0.685E-03
-.387E+01 -.318E+01 0.632E+01 0.390E+01 0.289E+01 -.643E+01 -.504E-01 0.443E+00 0.174E+00 0.455E-03 0.122E-03 0.774E-03
0.129E+02 -.105E+01 0.924E+01 -.186E+02 0.105E+01 -.208E+02 0.711E+01 -.747E-01 0.144E+02 0.177E-02 0.408E-03 0.120E-02
0.175E+02 -.187E+02 0.206E+02 -.304E+02 0.278E+02 -.311E+02 0.118E+02 -.828E+01 0.961E+01 -.284E-02 -.861E-03 0.343E-02
0.270E+01 -.176E+01 0.204E+02 -.121E+01 0.160E+01 -.342E+02 -.177E+01 0.170E+00 0.165E+02 0.294E-02 0.305E-03 0.801E-03
-.189E+02 0.434E+01 -.179E+01 0.337E+02 -.638E+01 -.677E+01 -.152E+02 0.213E+01 0.882E+01 -.415E-02 0.129E-02 -.295E-02
0.532E+01 0.482E+01 -.585E+02 -.529E+01 -.522E+01 0.644E+02 0.230E-01 0.484E+00 -.753E+01 0.279E-02 -.136E-03 0.832E-03
-.269E+02 -.354E+01 0.178E+02 0.293E+02 0.236E+01 -.193E+02 -.357E+01 0.159E+01 0.241E+01 -.143E-02 -.315E-03 -.168E-02
-.617E+01 0.330E+02 -.153E+02 0.642E+01 -.331E+02 0.152E+02 -.256E+00 0.209E+00 0.106E+00 -.195E-02 0.880E-03 -.532E-02
0.417E+01 -.249E+01 0.162E+01 -.428E+01 0.302E+01 -.801E+00 0.913E-04 -.578E+00 -.937E+00 0.327E-03 0.126E-02 0.276E-02
0.158E+01 -.161E+02 -.203E+02 -.167E+01 0.159E+02 0.199E+02 0.184E+00 0.352E+00 0.408E+00 0.340E-03 -.648E-03 -.583E-02
0.317E+02 -.350E+01 -.208E+02 -.355E+02 0.403E+01 0.230E+02 0.423E+01 -.623E+00 -.245E+01 -.285E-02 0.468E-03 0.280E-03
-.220E+01 -.352E+01 -.876E+00 0.211E+01 0.335E+01 0.910E+00 0.266E-02 0.226E-01 0.844E-03 -.103E-02 -.620E-03 -.456E-03
0.172E+01 0.210E+01 -.596E+00 -.177E+01 -.212E+01 0.597E+00 0.628E-02 0.909E-02 0.234E-01 0.410E-05 0.842E-04 -.358E-03
0.185E+01 -.110E+01 -.289E+01 -.187E+01 0.100E+01 0.277E+01 0.214E-01 -.816E-02 -.324E-01 0.379E-03 -.127E-03 0.271E-03
0.163E+02 -.143E+02 -.297E+01 -.173E+02 0.149E+02 0.335E+01 0.246E+01 -.210E+01 -.779E+00 0.559E-03 -.718E-03 0.118E-02
0.638E+01 -.655E+01 -.827E+01 -.554E+01 0.627E+01 0.740E+01 0.351E-01 0.455E-01 -.140E+00 -.363E-03 0.219E-03 -.110E-02
-.143E+01 -.449E+01 -.258E+01 0.143E+01 0.445E+01 0.258E+01 -.121E-01 0.135E-01 -.748E-02 -.376E-03 -.575E-04 -.516E-03
0.485E+01 -.141E+00 -.312E+02 -.495E+01 0.152E+00 0.320E+02 0.350E+00 -.446E-01 -.348E+01 0.956E-03 0.111E-03 -.178E-02
-.120E+02 -.415E+01 0.575E+01 0.132E+02 0.351E+01 -.609E+01 -.254E+01 0.135E+01 0.751E+00 0.839E-04 -.159E-02 0.109E-02
0.637E+01 0.234E+01 -.143E+01 -.615E+01 -.230E+01 0.141E+01 -.288E-01 -.132E-01 -.184E-01 0.179E-02 0.139E-03 0.177E-03
-.278E+02 0.179E+02 -.219E+02 0.330E+02 -.217E+02 0.263E+02 -.412E+01 0.299E+01 -.345E+01 0.108E-02 -.122E-02 0.210E-02
-.122E+02 -.113E+01 -.284E+02 0.121E+02 0.114E+01 0.283E+02 -.140E+01 0.312E-01 -.272E+01 -.333E-03 0.792E-04 -.164E-02
0.172E+02 0.819E+01 0.182E+02 -.344E+02 -.150E+02 -.265E+02 0.670E+01 0.269E+01 0.329E+01 -.153E-02 0.379E-03 0.975E-03
0.131E+01 0.426E+00 0.136E+01 -.130E+01 -.448E+00 -.134E+01 0.641E-02 0.206E-02 0.397E-02 -.103E-03 0.141E-03 0.379E-03
0.132E+01 -.958E-01 0.169E+01 -.132E+01 0.117E+00 -.168E+01 0.473E-02 0.126E-01 0.108E-01 0.548E-03 -.191E-03 0.125E-03
0.118E+00 0.159E+00 -.824E+00 -.123E+00 -.336E-01 0.950E+00 0.206E-01 0.279E-01 -.140E-01 0.592E-03 -.304E-03 -.178E-03
0.327E+01 -.138E+00 -.900E+00 -.318E+01 0.539E-01 0.764E+00 0.321E-01 0.562E-02 -.237E-01 0.741E-03 0.527E-03 -.266E-03
-.274E+01 -.688E+00 0.331E+01 0.282E+01 0.466E+00 -.308E+01 -.607E-02 -.191E-01 0.239E-01 0.712E-04 -.415E-04 0.596E-03
-.624E+00 -.213E-01 0.372E+01 0.660E+00 -.124E-01 -.363E+01 -.100E-01 0.628E-02 0.332E-01 0.615E-03 0.314E-03 -.269E-03
0.168E+01 -.273E+01 -.743E+00 -.168E+01 0.273E+01 0.741E+00 -.228E-02 -.332E-02 -.726E-02 0.604E-03 0.185E-03 -.165E-03
-.220E+01 -.404E+01 0.262E+01 0.205E+01 0.419E+01 -.275E+01 -.273E-01 0.116E-01 -.662E-01 0.977E-04 -.528E-03 0.121E-02
-.371E+01 -.406E+01 -.132E+02 0.393E+01 0.392E+01 0.143E+02 0.745E-01 -.609E-01 -.709E+00 -.184E-02 0.272E-03 -.257E-03
-.215E+02 -.886E+01 0.287E+01 0.387E+02 0.157E+02 0.429E+01 -.677E+01 -.264E+01 -.226E+01 -.161E-02 0.170E-03 0.731E-03
-.216E+02 0.303E+02 -.116E+02 0.248E+02 -.345E+02 0.133E+02 -.309E+01 0.407E+01 -.172E+01 0.197E-02 -.174E-02 0.921E-03
-----------------------------------------------------------------------------------------------
-.378E+01 0.597E+01 -.329E+02 0.746E-13 0.711E-14 -.355E-13 0.381E+01 -.597E+01 0.329E+02 0.358E-02 -.766E-03 0.510E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006859 0.066902 0.070071
20.07522 2.48442 6.28465 0.051224 -0.125446 1.581163
8.42679 2.29854 10.68232 -0.184486 0.801220 -0.008437
21.92743 7.82977 1.25166 -0.099874 0.160284 -0.045388
2.70030 15.47611 7.58364 -0.021258 0.149386 0.070810
3.33831 11.94650 10.52956 1.408407 -0.076155 2.836050
15.07137 11.59521 9.36414 -1.063828 0.741226 -0.934617
0.70781 10.03252 5.54189 -0.283742 0.013292 2.674326
11.67194 4.85422 3.09487 -0.428973 0.093073 0.250929
20.07990 2.36929 8.10906 0.056713 0.085503 -1.600109
16.50176 5.17355 12.66693 -1.167610 0.408575 0.903096
14.80919 2.42634 0.44656 -0.009313 0.086738 -0.025976
8.71495 8.09961 12.94650 -0.104198 -0.044932 -0.119677
8.06530 10.57433 16.83047 0.087124 0.128992 0.002903
10.67516 5.00108 3.67716 0.440485 -0.089902 -0.284310
9.95160 13.85757 1.06700 -0.085249 -0.148624 0.034029
6.07064 3.79850 2.14280 -0.040594 -0.011346 0.024444
3.46338 3.10341 10.74723 -0.001263 -0.111433 -0.153845
7.75124 4.55979 10.80931 1.436958 -1.509669 -0.395999
14.62681 5.77532 14.16597 0.872866 -0.228164 -1.011034
16.71009 9.51229 14.69005 -0.014831 -0.024718 -0.012030
0.58051 10.04930 6.83390 0.248621 -0.033621 -2.672343
8.42800 4.00883 10.60852 -1.301550 0.698429 0.411148
5.02289 7.59365 13.59785 0.191379 0.025656 -0.038521
15.79924 11.06858 9.97473 1.094968 -0.737126 0.891376
3.95629 11.93654 11.73672 -1.463971 0.044276 -2.841060
12.03696 7.10369 11.51097 -10.489328 -4.153875 -5.082781
15.07309 15.23043 6.63620 0.021298 -0.020383 0.022968
17.90040 8.92153 6.54686 0.000071 0.033684 0.024887
0.10290 6.64245 9.67681 0.015401 0.152882 0.111532
0.35684 9.58709 11.98494 0.120567 -0.077943 -0.160637
6.82304 13.72506 8.61697 0.068334 -0.241071 0.253008
2.30129 2.10839 3.61017 0.025566 -0.027233 0.128038
2.21607 12.68491 0.69767 -0.003587 -0.008394 -0.008961
8.23089 11.27165 10.56556 -0.174532 0.157095 -0.197450
12.50983 7.34823 12.94272 0.285627 -0.201982 0.363438
12.52920 7.30085 11.74489 10.405800 4.153234 4.909936
0.57672 6.97443 1.61496 0.099921 -0.128432 0.029024
-----------------------------------------------------------------------------------
total drift: 0.034836 0.002243 -0.005536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.6190519787 eV
energy without entropy= -52.1560039369 energy(sigma->0) = -53.13136930
d Force =-0.1264707E+01[-0.215E+01,-0.382E+00] d Energy =-0.1451922E+01 0.187E+00
d Force = 0.7293023E+01[ 0.821E+01, 0.637E+01] d Ewald = 0.6590091E+01 0.703E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.174E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 26.9022
eigenvalue spectrum of G is150.9925150.9925 53.3066 16.0448 12.1550 5.5887 5.5887 2.1676 2.1676 1.4602
1.4602 0.5943 0.4711 0.4711 0.0728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1817562E+02 (-0.2445447E+03)
number of electron 88.0000038 magnetization
augmentation part 0.7407738 magnetization
free energy = -0.354434314701E+02 energy without entropy= -0.345201993986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1834528E+03 (-0.7147107E+02)
number of electron 87.9999969 magnetization
augmentation part 3.1433423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4060
0.4060
free energy = -0.218896259313E+03 energy without entropy= -0.218862823766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.9641979E+02 (-0.9913361E+01)
number of electron 88.0000023 magnetization
augmentation part 3.3082096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
0.3148 0.3148
free energy = -0.122476464662E+03 energy without entropy= -0.122424219478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2311307E+02 (-0.5338779E+01)
number of electron 88.0000002 magnetization
augmentation part 3.5892036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2494
0.3127 0.3127 0.1226
free energy = -0.993633944310E+02 energy without entropy= -0.992572393517E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1392003E+02 (-0.1187582E+01)
number of electron 87.9999990 magnetization
augmentation part 3.2578143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2170
0.3130 0.3130 0.1209 0.1209
free energy = -0.854433649498E+02 energy without entropy= -0.852162471022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.3423031E+01 (-0.1093575E+01)
number of electron 87.9999995 magnetization
augmentation part 2.2015331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
0.3963 0.3963 0.1609 0.0874 0.0874
free energy = -0.820203339955E+02 energy without entropy= -0.814624438019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5684049E+01 (-0.2797053E+01)
number of electron 88.0000017 magnetization
augmentation part 3.4472228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2284
0.4452 0.4452 0.1685 0.1504 0.0805 0.0805
free energy = -0.763362845030E+02 energy without entropy= -0.761908964689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.3905864E+01 (-0.1052253E+01)
number of electron 87.9999984 magnetization
augmentation part 2.2983924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
0.4722 0.4722 0.2319 0.1297 0.0859 0.0859 0.0364
free energy = -0.724304203601E+02 energy without entropy= -0.721226509146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3045357E+01 (-0.3959940E+00)
number of electron 88.0000018 magnetization
augmentation part 2.9770120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.5512 0.5512 0.2927 0.1281 0.1281 0.0702 0.0702 0.0342
free energy = -0.693850632033E+02 energy without entropy= -0.689281623407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4473291E+01 (-0.6561943E+00)
number of electron 87.9999992 magnetization
augmentation part 2.2461310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
0.5993 0.5993 0.2317 0.2317 0.1544 0.0732 0.0732 0.0498 0.0354
free energy = -0.649117718419E+02 energy without entropy= -0.643488246193E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3357505E+01 (-0.4081344E+00)
number of electron 88.0000009 magnetization
augmentation part 2.5050393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
0.6647 0.6647 0.2866 0.2866 0.1672 0.0784 0.0784 0.0622 0.0388 0.0388
free energy = -0.615542664480E+02 energy without entropy= -0.609199076869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1372829E+01 (-0.6540352E+00)
number of electron 88.0000001 magnetization
augmentation part 2.3116981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
0.7430 0.7430 0.3192 0.3192 0.1638 0.0851 0.0851 0.0740 0.0597 0.0340
0.0340
free energy = -0.601814371802E+02 energy without entropy= -0.597484062122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4168358E+01 (-0.6240720E+00)
number of electron 88.0000004 magnetization
augmentation part 2.8594095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
0.7983 0.7983 0.3060 0.3060 0.1844 0.1844 0.0770 0.0770 0.0794 0.0563
0.0346 0.0346
free energy = -0.560130793353E+02 energy without entropy= -0.552953342466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7607350E+00 (-0.5338519E+00)
number of electron 87.9999993 magnetization
augmentation part 1.5289999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
0.7791 0.7791 0.3047 0.3047 0.2214 0.1570 0.0883 0.0748 0.0748 0.0552
0.0414 0.0340 0.0340
free energy = -0.552523443327E+02 energy without entropy= -0.544900964327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1100536E+00 (-0.4515460E+00)
number of electron 88.0000020 magnetization
augmentation part 1.9139903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2291
0.7642 0.7642 0.3973 0.3147 0.3147 0.1350 0.1350 0.0788 0.0788 0.0613
0.0613 0.0347 0.0347 0.0327
free energy = -0.551422906949E+02 energy without entropy= -0.541431811167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1156936E+01 (-0.1007769E+01)
number of electron 88.0000010 magnetization
augmentation part 3.0136006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
0.7950 0.7950 0.4104 0.3256 0.3256 0.1473 0.1473 0.0817 0.0817 0.0736
0.0679 0.0474 0.0344 0.0344 0.0385
free energy = -0.562992267248E+02 energy without entropy= -0.554937691008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2258918E+00 (-0.2374536E+00)
number of electron 88.0000008 magnetization
augmentation part 2.9471467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2409
0.8870 0.8870 0.3900 0.3900 0.3903 0.2073 0.1658 0.0788 0.0788 0.0912
0.0784 0.0523 0.0523 0.0345 0.0345 0.0360
free energy = -0.565251184755E+02 energy without entropy= -0.558783816228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5910649E+00 (-0.1624586E+00)
number of electron 88.0000005 magnetization
augmentation part 2.5970867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2492
0.9506 0.9506 0.4780 0.4780 0.3043 0.3043 0.1507 0.0928 0.0928 0.0773
0.0773 0.0746 0.0534 0.0445 0.0346 0.0346 0.0378
free energy = -0.559340535597E+02 energy without entropy= -0.550742321855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1331041E+01 (-0.1282697E+00)
number of electron 88.0000005 magnetization
augmentation part 2.5296512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
1.0121 1.0121 0.6096 0.6096 0.3046 0.3046 0.1486 0.1057 0.1057 0.0787
0.0787 0.0798 0.0604 0.0545 0.0346 0.0346 0.0410 0.0382
free energy = -0.546030121377E+02 energy without entropy= -0.538571811432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1805674E+01 (-0.4646740E+00)
number of electron 88.0000019 magnetization
augmentation part 0.7181667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2497
1.0060 1.0060 0.6156 0.6156 0.3093 0.3093 0.1484 0.1006 0.1006 0.0792
0.0792 0.0876 0.0620 0.0546 0.0346 0.0346 0.0392 0.0392 0.0227
free energy = -0.564086864602E+02 energy without entropy= -0.553017931575E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 21) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1898475E+01 (-0.1739756E+00)
number of electron 88.0000032 magnetization
augmentation part 1.1070802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.0292 1.0292 0.6270 0.6270 0.3091 0.3091 0.1545 0.1113 0.0880 0.0880
0.0788 0.0788 0.0697 0.0697 0.0598 0.0598 0.0442 0.0346 0.0346 0.0372
free energy = -0.545102111801E+02 energy without entropy= -0.534417692025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4676371E+00 (-0.2595665E+00)
number of electron 88.0000018 magnetization
augmentation part 2.1496114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
1.0540 1.0540 0.6385 0.6385 0.3018 0.3018 0.1792 0.1098 0.1098 0.1112
0.1112 0.0780 0.0780 0.0666 0.0619 0.0476 0.0476 0.0346 0.0346 0.0371
0.0434
free energy = -0.540425740632E+02 energy without entropy= -0.528488527540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8224567E-01 (-0.7431437E-01)
number of electron 88.0000017 magnetization
augmentation part 2.0454754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
1.0697 1.0697 0.6506 0.6506 0.3002 0.3002 0.1810 0.1471 0.1471 0.1070
0.1070 0.0787 0.0787 0.0716 0.0564 0.0564 0.0490 0.0490 0.0346 0.0346
0.0429 0.0371
free energy = -0.539603283923E+02 energy without entropy= -0.527417063363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3162526E-01 (-0.5363678E-01)
number of electron 88.0000012 magnetization
augmentation part 1.8537263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2583
1.1700 1.1700 0.6898 0.6898 0.3383 0.3383 0.2688 0.2688 0.1416 0.0986
0.0986 0.0788 0.0788 0.0869 0.0619 0.0619 0.0547 0.0547 0.0346 0.0346
0.0426 0.0426 0.0369
free energy = -0.539287031277E+02 energy without entropy= -0.525581850447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3323666E+00 (-0.1210665E+00)
number of electron 88.0000004 magnetization
augmentation part 1.6308800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2686
1.2686 1.2686 0.7574 0.7574 0.3677 0.3677 0.2969 0.2969 0.1334 0.0940
0.0940 0.0921 0.0791 0.0791 0.0742 0.0742 0.0556 0.0511 0.0511 0.0346
0.0346 0.0429 0.0379 0.0361
free energy = -0.542610697009E+02 energy without entropy= -0.529159248976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 26) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.4915816E+00 (-0.1829701E+00)
number of electron 88.0000016 magnetization
augmentation part 0.9569447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
1.3152 1.3152 0.7687 0.7687 0.3826 0.3826 0.3278 0.3278 0.1261 0.1261
0.1048 0.0900 0.0900 0.0792 0.0792 0.0653 0.0628 0.0346 0.0346 0.0457
0.0457 0.0368 0.0453 0.0421 0.0421
free energy = -0.547526512526E+02 energy without entropy= -0.536835424719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4772973E+00 (-0.6473977E-01)
number of electron 88.0000013 magnetization
augmentation part 1.3038194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
1.3800 1.3800 0.8013 0.8013 0.4678 0.4678 0.3018 0.3018 0.1509 0.1317
0.1317 0.0977 0.0977 0.0789 0.0789 0.0810 0.0617 0.0617 0.0507 0.0507
0.0346 0.0346 0.0368 0.0433 0.0420 0.0420
free energy = -0.542753539591E+02 energy without entropy= -0.529821624390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1832474E+01 (-0.3106001E+00)
number of electron 88.0000023 magnetization
augmentation part 0.6009433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
1.4165 1.4165 0.8265 0.8265 0.5268 0.5268 0.3009 0.3009 0.1973 0.1344
0.1344 0.0979 0.0979 0.0789 0.0789 0.0879 0.0641 0.0641 0.0499 0.0499
0.0532 0.0346 0.0346 0.0368 0.0446 0.0418 0.0418
free energy = -0.561078275796E+02 energy without entropy= -0.549972500481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9128383E+00 (-0.3316908E-01)
number of electron 88.0000020 magnetization
augmentation part 0.5916504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
1.4567 1.4567 0.8466 0.8466 0.5504 0.5504 0.2944 0.2944 0.1701 0.1701
0.1506 0.1079 0.1079 0.0903 0.0903 0.0792 0.0792 0.0777 0.0621 0.0621
0.0493 0.0493 0.0346 0.0346 0.0368 0.0438 0.0421 0.0421
free energy = -0.551949892898E+02 energy without entropy= -0.540850100041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3258552E+00 (-0.4013359E-01)
number of electron 88.0000017 magnetization
augmentation part 0.7949024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2914
1.5015 1.5015 0.8812 0.8812 0.5474 0.5474 0.3422 0.3422 0.2913 0.2913
0.1334 0.1334 0.1051 0.0936 0.0936 0.0791 0.0791 0.0809 0.0658 0.0658
0.0598 0.0494 0.0494 0.0346 0.0346 0.0368 0.0440 0.0420 0.0420
free energy = -0.548691340780E+02 energy without entropy= -0.535748345376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 31) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.9989659E-01 (-0.4798459E-01)
number of electron 88.0000013 magnetization
augmentation part 0.9894585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2903
1.5265 1.5265 0.8950 0.8950 0.5746 0.5746 0.3387 0.3387 0.3310 0.2999
0.1340 0.1340 0.1182 0.0943 0.0943 0.0791 0.0791 0.0820 0.0691 0.0691
0.0612 0.0612 0.0493 0.0493 0.0346 0.0346 0.0368 0.0439 0.0420 0.0420
free energy = -0.549690306647E+02 energy without entropy= -0.536257303789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 32) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3306610E+00 (-0.3588771E-01)
number of electron 88.0000006 magnetization
augmentation part 1.3226483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2911
1.5199 1.5199 0.9281 0.9281 0.6121 0.6121 0.3508 0.3508 0.2925 0.2925
0.1776 0.1489 0.1489 0.0943 0.0943 0.0935 0.0935 0.0791 0.0791 0.0837
0.0655 0.0655 0.0608 0.0494 0.0494 0.0346 0.0346 0.0368 0.0440 0.0420
0.0420
free energy = -0.546383697026E+02 energy without entropy= -0.532951473725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3090396E+00 (-0.6992581E-01)
number of electron 88.0000014 magnetization
augmentation part 0.9230304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
1.7123 1.3700 0.9585 0.9585 0.6565 0.6565 0.3795 0.3795 0.2957 0.2957
0.2239 0.1547 0.1272 0.1272 0.0938 0.0938 0.1041 0.0791 0.0791 0.0776
0.0661 0.0661 0.0599 0.0493 0.0493 0.0346 0.0346 0.0368 0.0420 0.0420
0.0439 0.0503
free energy = -0.549474093006E+02 energy without entropy= -0.535839989324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7720481E-01 (-0.2206464E-01)
number of electron 88.0000016 magnetization
augmentation part 0.7293454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2907
1.7839 1.3218 0.9712 0.9712 0.6783 0.6783 0.3878 0.3878 0.2940 0.2940
0.2107 0.1983 0.1290 0.1290 0.0937 0.0937 0.1020 0.0791 0.0791 0.0795
0.0656 0.0656 0.0599 0.0531 0.0531 0.0494 0.0494 0.0346 0.0346 0.0368
0.0440 0.0420 0.0420
free energy = -0.548702044914E+02 energy without entropy= -0.535478136222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4124947E+00 (-0.2203454E-01)
number of electron 88.0000011 magnetization
augmentation part 0.9383350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
1.9377 1.2337 0.9978 0.9978 0.7095 0.7095 0.3722 0.3722 0.3587 0.2640
0.2640 0.2145 0.1304 0.1304 0.1194 0.0943 0.0943 0.0791 0.0791 0.0836
0.0836 0.0792 0.0662 0.0662 0.0606 0.0494 0.0494 0.0346 0.0346 0.0368
0.0420 0.0420 0.0440 0.0523
free energy = -0.544577097757E+02 energy without entropy= -0.530523151065E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2288424E+00 (-0.1557957E-01)
number of electron 88.0000008 magnetization
augmentation part 1.1364653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2924
1.9598 1.2397 1.0011 1.0011 0.7237 0.7237 0.4572 0.3626 0.3626 0.2781
0.2781 0.1813 0.1426 0.1426 0.1348 0.0944 0.0944 0.0955 0.0955 0.0791
0.0791 0.0756 0.0664 0.0664 0.0598 0.0493 0.0493 0.0346 0.0346 0.0529
0.0529 0.0368 0.0420 0.0420 0.0440
free energy = -0.542288673352E+02 energy without entropy= -0.527874350375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1352337E+00 (-0.2251131E-01)
number of electron 88.0000005 magnetization
augmentation part 1.3284391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
1.9838 1.2368 1.0167 1.0167 0.7392 0.7392 0.4833 0.3660 0.3660 0.3052
0.3052 0.1948 0.1948 0.1395 0.1395 0.0941 0.0941 0.1058 0.1058 0.0791
0.0791 0.0804 0.0646 0.0646 0.0649 0.0649 0.0605 0.0494 0.0494 0.0346
0.0346 0.0368 0.0440 0.0420 0.0420 0.0515
free energy = -0.540936336543E+02 energy without entropy= -0.526811055126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.7392776E-01 (-0.6718380E-02)
number of electron 88.0000005 magnetization
augmentation part 1.3352458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
1.9590 1.2621 1.0265 1.0265 0.7472 0.7472 0.4929 0.3596 0.3596 0.3262
0.3262 0.2184 0.2184 0.1454 0.1290 0.1155 0.1155 0.0940 0.0940 0.0791
0.0791 0.0770 0.0770 0.0757 0.0669 0.0669 0.0346 0.0346 0.0494 0.0494
0.0599 0.0368 0.0420 0.0420 0.0440 0.0550 0.0532
free energy = -0.540197058968E+02 energy without entropy= -0.525729260717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1004072E+00 (-0.7206181E-02)
number of electron 88.0000007 magnetization
augmentation part 1.4425768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2992
2.1081 1.1501 1.0532 1.0532 0.7655 0.7655 0.4576 0.4127 0.4127 0.3683
0.3683 0.2690 0.2690 0.1752 0.1441 0.1396 0.1396 0.0941 0.0941 0.0965
0.0965 0.0791 0.0791 0.0781 0.0668 0.0668 0.0619 0.0619 0.0602 0.0494
0.0494 0.0346 0.0346 0.0368 0.0420 0.0420 0.0440 0.0518
free energy = -0.539192987109E+02 energy without entropy= -0.524506249381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8451877E-02 (-0.5035278E-02)
number of electron 88.0000009 magnetization
augmentation part 1.4560765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3132
2.1131 1.1731 1.0587 1.0587 0.8395 0.8395 0.6097 0.6097 0.3993 0.3993
0.3530 0.3085 0.3085 0.2168 0.2168 0.1355 0.1355 0.1277 0.0941 0.0941
0.0791 0.0791 0.0939 0.0908 0.0760 0.0674 0.0674 0.0632 0.0609 0.0600
0.0494 0.0494 0.0346 0.0346 0.0368 0.0420 0.0420 0.0440 0.0518
free energy = -0.539277505877E+02 energy without entropy= -0.524682696479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7190100E-01 (-0.2899104E-01)
number of electron 88.0000012 magnetization
augmentation part 1.8107158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3186
2.2770 1.1864 1.1864 1.0657 0.8416 0.8416 0.6803 0.6803 0.4167 0.4167
0.3075 0.3075 0.2589 0.2408 0.2408 0.1354 0.1354 0.1276 0.0941 0.0941
0.0791 0.0791 0.0934 0.0872 0.0872 0.0782 0.0673 0.0673 0.0346 0.0346
0.0494 0.0494 0.0632 0.0608 0.0600 0.0368 0.0420 0.0420 0.0440 0.0518
free energy = -0.538558495925E+02 energy without entropy= -0.524713587248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 42) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5791446E-01 (-0.3275161E-01)
number of electron 88.0000015 magnetization
augmentation part 1.5524873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
2.2736 1.2163 1.2163 1.0621 0.8508 0.8508 0.6869 0.6869 0.4082 0.4082
0.3117 0.3117 0.2659 0.2659 0.2326 0.2326 0.1358 0.1358 0.1305 0.0941
0.0941 0.0791 0.0791 0.0933 0.0933 0.0768 0.0346 0.0346 0.0494 0.0494
0.0368 0.0420 0.0420 0.0440 0.0672 0.0672 0.0641 0.0641 0.0598 0.0598
0.0518
free energy = -0.539137640492E+02 energy without entropy= -0.524371346805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 43) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4581728E-01 (-0.1276720E-01)
number of electron 88.0000019 magnetization
augmentation part 1.5190913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
2.2665 1.2802 1.2802 1.0666 0.8659 0.8659 0.6549 0.6549 0.4718 0.4718
0.3179 0.3179 0.2988 0.2988 0.2793 0.2182 0.2182 0.1358 0.1358 0.1292
0.0941 0.0941 0.0791 0.0791 0.0928 0.0928 0.0764 0.0674 0.0674 0.0346
0.0346 0.0494 0.0494 0.0368 0.0420 0.0420 0.0440 0.0668 0.0655 0.0601
0.0601 0.0518
free energy = -0.539595813244E+02 energy without entropy= -0.525043614636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6062444E-01 (-0.4913626E-02)
number of electron 88.0000018 magnetization
augmentation part 1.6474930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3357
2.1942 1.4213 1.4213 1.1217 0.8847 0.8847 0.6968 0.6968 0.5718 0.5718
0.3477 0.3477 0.3071 0.3071 0.2804 0.2470 0.2470 0.1357 0.1357 0.1291
0.0941 0.0941 0.1069 0.0791 0.0791 0.0930 0.0930 0.0765 0.0346 0.0346
0.0494 0.0494 0.0368 0.0420 0.0420 0.0440 0.0674 0.0674 0.0658 0.0658
0.0600 0.0600 0.0518
free energy = -0.538989568864E+02 energy without entropy= -0.524451717789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2230234E-01 (-0.1322423E-01)
number of electron 88.0000017 magnetization
augmentation part 1.8298029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
2.1541 1.3907 1.3907 1.1701 0.9080 0.9080 0.7259 0.7259 0.5478 0.5478
0.3709 0.3709 0.3076 0.3076 0.2597 0.2528 0.2528 0.1360 0.1360 0.1346
0.1346 0.0941 0.0941 0.1068 0.0791 0.0791 0.0928 0.0928 0.0765 0.0346
0.0346 0.0494 0.0494 0.0368 0.0420 0.0420 0.0440 0.0674 0.0674 0.0659
0.0659 0.0600 0.0600 0.0518
free energy = -0.538766545486E+02 energy without entropy= -0.524528492464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 46) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1217733E-01 (-0.9684185E-03)
number of electron 88.0000016 magnetization
augmentation part 1.9203814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
2.2454 1.4426 1.4426 0.7905 0.7905 0.5945 0.5945 0.5269 0.4107 0.4107
0.2948 0.2109 0.2109 0.1879 0.1879 0.1257 0.1257 0.1063 0.1011 0.0184
0.0341 0.0341 0.0246 0.0246 0.0267 0.0927 0.0896 0.0684 0.0684 0.0725
0.0725 0.0738 0.0738 0.0367 0.0559 0.0559 0.0568 0.0519 0.0451 0.0451
free energy = -0.538888318762E+02 energy without entropy= -0.524931023219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2382176E-01 (-0.6552527E-02)
number of electron 88.0000016 magnetization
augmentation part 2.0599764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
2.2441 1.4527 1.4527 0.8632 0.8632 0.6029 0.6029 0.5376 0.3858 0.3858
0.3927 0.3927 0.2685 0.1914 0.1914 0.1282 0.1282 0.1185 0.1185 0.1067
0.1023 0.0199 0.0387 0.0387 0.0257 0.0274 0.0274 0.0902 0.0902 0.0360
0.0419 0.0419 0.0700 0.0700 0.0784 0.0694 0.0694 0.0595 0.0595 0.0538
0.0519
free energy = -0.539126536399E+02 energy without entropy= -0.525718762964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2988639E-01 (-0.6335079E-02)
number of electron 88.0000015 magnetization
augmentation part 1.8967429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
2.2526 1.5273 1.5273 0.9619 0.9619 0.6527 0.6527 0.5578 0.5578 0.4085
0.4085 0.3781 0.3781 0.2753 0.1758 0.1758 0.1556 0.1355 0.1355 0.1014
0.1014 0.1051 0.0904 0.0904 0.0202 0.0359 0.0359 0.0268 0.0268 0.0267
0.0789 0.0696 0.0696 0.0357 0.0418 0.0418 0.0685 0.0685 0.0580 0.0580
0.0545 0.0518
free energy = -0.538827672496E+02 energy without entropy= -0.524655533539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 49) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1975780E-01 (-0.2851529E-02)
number of electron 88.0000016 magnetization
augmentation part 1.7886361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
2.2548 1.3616 1.3616 1.0513 1.0513 0.6676 0.6676 0.6474 0.5260 0.5260
0.4960 0.3786 0.3786 0.3271 0.2640 0.2640 0.1625 0.1625 0.1309 0.1309
0.1051 0.0987 0.0987 0.0907 0.0907 0.0202 0.0345 0.0345 0.0269 0.0269
0.0259 0.0787 0.0694 0.0694 0.0360 0.0419 0.0419 0.0684 0.0684 0.0568
0.0568 0.0551 0.0518
free energy = -0.539025250509E+02 energy without entropy= -0.524539459925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 50) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1040739E-01 (-0.4304786E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9208073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3458
2.2548 1.4240 1.2740 1.2740 1.1618 1.1618 0.6552 0.6552 0.5186 0.5186
0.4245 0.3831 0.3831 0.3753 0.2804 0.2705 0.2705 0.1619 0.1619 0.1288
0.1288 0.1051 0.0990 0.0990 0.0202 0.0255 0.0273 0.0273 0.0350 0.0350
0.0908 0.0908 0.0367 0.0408 0.0408 0.0690 0.0690 0.0782 0.0687 0.0687
0.0574 0.0574 0.0546 0.0519
free energy = -0.538921176650E+02 energy without entropy= -0.524894567307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 51) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3520799E-02 (-0.1193609E-03)
number of electron 88.0000015 magnetization
augmentation part 1.9142825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
2.1880 1.4659 1.4659 1.0582 1.0582 0.6278 0.6278 0.6428 0.4216 0.3745
0.3745 0.3159 0.2397 0.1865 0.1865 0.1532 0.1532 0.1139 0.1068 0.1068
0.0122 0.0122 0.0911 0.0283 0.0283 0.0273 0.0342 0.0342 0.0769 0.0769
0.0785 0.0474 0.0474 0.0668 0.0668 0.0609 0.0552 0.0552 0.0497 0.0497
free energy = -0.538956384644E+02 energy without entropy= -0.524866899769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4233002E-03 (-0.2811034E-03)
number of electron 88.0000016 magnetization
augmentation part 1.9006773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
2.2111 1.5033 1.5033 1.0992 1.0992 0.6442 0.6442 0.6445 0.4301 0.4301
0.3082 0.3082 0.3091 0.2691 0.2691 0.1448 0.1448 0.1395 0.0122 0.0122
0.1132 0.1061 0.0967 0.0967 0.0231 0.0303 0.0303 0.0846 0.0304 0.0765
0.0765 0.0609 0.0609 0.0691 0.0356 0.0478 0.0478 0.0600 0.0570 0.0476
0.0491
free energy = -0.538960617645E+02 energy without entropy= -0.524837150193E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 53) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3976363E-03 (-0.5669564E-04)
number of electron 88.0000015 magnetization
augmentation part 1.8919170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
2.2180 1.4696 1.4696 1.0692 1.0692 0.6378 0.6378 0.7737 0.6959 0.3759
0.3759 0.4360 0.3631 0.2977 0.2621 0.2621 0.1412 0.1412 0.1201 0.1201
0.0123 0.0123 0.1055 0.0988 0.0988 0.0223 0.0803 0.0803 0.0307 0.0307
0.0303 0.0354 0.0709 0.0709 0.0589 0.0589 0.0483 0.0483 0.0603 0.0574
0.0479 0.0487
free energy = -0.538956641283E+02 energy without entropy= -0.524801323304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 54) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2064922E-03 (-0.1132445E-04)
number of electron 88.0000015 magnetization
augmentation part 1.8946435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3444
2.2229 1.4392 1.4392 1.0772 1.0772 1.0042 0.6408 0.6408 0.6484 0.4255
0.4255 0.4441 0.4441 0.3492 0.2967 0.2462 0.2462 0.1498 0.1271 0.1271
0.1273 0.0092 0.0147 0.1060 0.0966 0.0966 0.0228 0.0312 0.0312 0.0808
0.0808 0.0303 0.0366 0.0472 0.0472 0.0725 0.0725 0.0592 0.0592 0.0486
0.0486 0.0597 0.0574
free energy = -0.538958706204E+02 energy without entropy= -0.524827436027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 55) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6521255E-04 (-0.5471620E-05)
number of electron 88.0000015 magnetization
augmentation part 1.9006094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
2.1945 1.7989 1.5304 1.5304 1.0943 1.0943 0.6389 0.6389 0.6664 0.6664
0.4003 0.4003 0.4341 0.4341 0.3378 0.2968 0.2467 0.2467 0.1484 0.1265
0.1265 0.1275 0.1056 0.0101 0.0140 0.0940 0.0940 0.0238 0.0295 0.0295
0.0298 0.0798 0.0798 0.0727 0.0727 0.0355 0.0605 0.0605 0.0460 0.0460
0.0473 0.0492 0.0592 0.0561
free energy = -0.538959358330E+02 energy without entropy= -0.524850846887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 56) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1849238E-03 (-0.8565311E-05)
number of electron 88.0000016 magnetization
augmentation part 1.9067907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3017
2.1697 1.4740 0.9474 0.7656 0.7656 0.6944 0.6944 0.6530 0.4685 0.4016
0.3494 0.2924 0.2924 0.2449 0.2449 0.1479 0.1479 0.1213 0.1089 0.1051
0.1021 0.0071 0.0127 0.0221 0.0221 0.0221 0.0275 0.0809 0.0766 0.0766
0.0751 0.0500 0.0500 0.0348 0.0406 0.0661 0.0459 0.0596 0.0522 0.0558
free energy = -0.538961207568E+02 energy without entropy= -0.524878752616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 57) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.7003024E-04 (-0.3683383E-05)
number of electron 88.0000015 magnetization
augmentation part 1.9034169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
2.1865 2.0659 1.1799 0.8099 0.8099 0.6721 0.6721 0.5986 0.5986 0.3759
0.3759 0.2779 0.2779 0.3115 0.3115 0.2721 0.1368 0.1145 0.1145 0.1111
0.1111 0.1021 0.0086 0.0126 0.0206 0.0206 0.0815 0.0786 0.0786 0.0251
0.0278 0.0723 0.0504 0.0504 0.0659 0.0357 0.0412 0.0610 0.0563 0.0517
0.0476
free energy = -0.538961907870E+02 energy without entropy= -0.524866892825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 58) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1207079E-03 (-0.3689282E-05)
number of electron 88.0000015 magnetization
augmentation part 1.9081694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3426
2.5106 2.1644 1.0763 0.8295 0.8295 0.7717 0.7717 0.6734 0.6734 0.4615
0.3719 0.2854 0.2854 0.3356 0.3111 0.3009 0.1871 0.1387 0.1149 0.1149
0.1101 0.0968 0.0968 0.0083 0.0124 0.0201 0.0201 0.0275 0.0275 0.0789
0.0756 0.0756 0.0364 0.0475 0.0475 0.0574 0.0574 0.0673 0.0453 0.0629
0.0519 0.0572
free energy = -0.538963114949E+02 energy without entropy= -0.524885146196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 59) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4245329E-04 (-0.9763581E-06)
number of electron 88.0000015 magnetization
augmentation part 1.9086115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3532
2.6527 2.1898 1.1319 0.8217 0.8217 0.8708 0.7119 0.7119 0.6154 0.6154
0.3851 0.3851 0.3345 0.3345 0.2502 0.2502 0.2826 0.2771 0.1424 0.1173
0.1173 0.1008 0.1008 0.0088 0.0144 0.0197 0.0197 0.0902 0.0275 0.0275
0.0806 0.0751 0.0751 0.0362 0.0651 0.0651 0.0507 0.0507 0.0464 0.0464
0.0580 0.0580 0.0508
free energy = -0.538963539482E+02 energy without entropy= -0.524889154663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1671631E-04 (-0.1566712E-05)
number of electron 88.0000015 magnetization
augmentation part 1.9038754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
3.2045 2.2083 1.2672 0.9302 0.9302 0.8225 0.8225 0.8246 0.6010 0.6010
0.6194 0.3883 0.3883 0.3454 0.3454 0.2989 0.2989 0.2236 0.2236 0.1492
0.1090 0.1090 0.0087 0.0940 0.0940 0.0836 0.0836 0.0150 0.0194 0.0194
0.0839 0.0275 0.0275 0.0363 0.0484 0.0484 0.0444 0.0444 0.0666 0.0666
0.0692 0.0597 0.0562 0.0516
free energy = -0.538963706645E+02 energy without entropy= -0.524868275125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7300088E-04 (-0.3735938E-06)
number of electron 88.0000015 magnetization
augmentation part 1.9025242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3294
2.2361 2.0914 1.1891 0.8253 0.8253 0.7576 0.5642 0.5176 0.5176 0.3787
0.3787 0.3628 0.2951 0.2601 0.2601 0.1636 0.1636 0.1556 0.1091 0.1091
0.0968 0.0968 0.0099 0.0099 0.0891 0.0176 0.0272 0.0272 0.0273 0.0812
0.0342 0.0373 0.0411 0.0710 0.0631 0.0631 0.0496 0.0547 0.0597 0.0597
free energy = -0.538964436654E+02 energy without entropy= -0.524863411329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1195754E-05 (-0.3360101E-06)
number of electron 88.0000015 magnetization
augmentation part 1.9025242 magnetization
free energy = -0.538964448612E+02 energy without entropy= -0.524872500637E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1222 2 -94.4804 3 -62.8500 4 -62.1289 5 -62.9343
6 -62.5589 7 -62.0226 8 -61.8867 9 -62.1425 10 -60.1799
11 -80.2089 12 -80.0415 13 -80.0194 14 -80.0200 15 -43.2823
16 -41.9363 17 -41.5209 18 -41.4770 19 -43.1511 20 -42.4291
21 -41.7128 22 -44.2195 23 -43.0124 24 -41.8699 25 -43.7927
26 -41.6838 27 -45.1568 28 -41.6693 29 -41.4977 30 -41.6451
31 -41.6110 32 -41.5409 33 -41.4916 34 -41.6257 35 -41.7428
36 -43.0255 37 -45.2646 38 -43.3923
E-fermi : -5.8096 XC(G=0): -2.0880 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7989 2.00000
2 -20.6894 2.00000
3 -20.6861 2.00000
4 -20.6812 2.00000
5 -16.8450 2.00000
6 -16.6241 2.00000
7 -16.3789 2.00000
8 -16.3013 2.00000
9 -15.3757 2.00000
10 -14.9283 2.00000
11 -14.9034 2.00000
12 -14.2788 2.00000
13 -13.3841 2.00000
14 -12.7504 2.00000
15 -11.2025 2.00000
16 -9.3125 2.00000
17 -8.0999 2.00000
18 -8.0817 2.00000
19 -8.0801 2.00000
20 -8.0769 2.00000
21 -7.8884 2.00000
22 -6.8709 2.00000
23 -6.0635 2.07034
24 -6.0502 2.07076
25 -5.9987 2.03694
26 -5.9530 1.93124
27 -5.9401 1.88409
28 -5.9174 1.78123
29 -5.9018 1.69537
30 -5.8961 1.66136
31 -5.8900 1.62321
32 -5.8826 1.57394
33 -5.8822 1.57167
34 -5.8754 1.52445
35 -5.8648 1.44798
36 -5.8629 1.43310
37 -5.8602 1.41288
38 -5.8538 1.36359
39 -5.8501 1.33499
40 -5.8469 1.30969
41 -5.8228 1.11146
42 -5.8197 1.08471
43 -5.8174 1.06584
44 -5.8071 0.97818
45 -5.8018 0.93380
46 -5.7964 0.88854
47 -5.7913 0.84549
48 -5.7815 0.76427
49 -5.7704 0.67524
50 -5.7588 0.58502
51 -5.7545 0.55229
52 -5.7504 0.52203
53 -5.7447 0.48103
54 -5.7392 0.44313
55 -5.7363 0.42327
56 -5.7340 0.40791
57 -5.7302 0.38312
58 -5.7289 0.37421
59 -5.7281 0.36927
60 -5.7202 0.32071
61 -5.7154 0.29246
62 -5.7130 0.27848
63 -5.7082 0.25195
64 -5.6915 0.16854
65 -5.6725 0.09059
66 -5.6321 -0.01835
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.989 27.898 0.000 0.000 0.000 0.001 0.000 0.000
27.898 38.941 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.000 8.208 0.001 0.001
0.000 0.000 0.000 4.399 0.000 0.001 8.210 0.000
0.000 0.000 0.000 0.000 4.398 0.001 0.000 8.208
0.001 0.001 8.208 0.001 0.001 15.328 0.001 0.002
0.000 0.000 0.001 8.210 0.000 0.001 15.331 0.000
0.000 0.000 0.001 0.000 8.208 0.002 0.000 15.327
total augmentation occupancy for first ion, spin component: 1
1.501 0.195 -0.025 -0.000 0.004 0.004 0.002 -0.000
0.195 0.026 0.007 -0.006 -0.003 0.001 0.000 -0.000
-0.025 0.007 0.481 -0.023 -0.032 0.030 -0.002 -0.001
-0.000 -0.006 -0.023 0.428 -0.001 -0.001 0.028 -0.000
0.004 -0.003 -0.032 -0.001 0.502 -0.001 -0.000 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.002 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -240.24133 -274.37402 -79.08196 -84.66110 -23.20380 -3.49261
Hartree 742.82207 721.80231 797.79557 -50.16152 -22.94403 -14.61789
E(xc) -296.50586 -296.67910 -295.83458 -0.40796 0.05977 0.22225
Local -1376.92031 -1313.99266 -1596.76095 136.71614 54.33194 14.16592
n-local -21.16958 -16.03544 -19.42629 2.20570 1.17230 -4.10211
augment 11.27909 11.84408 11.48638 0.09270 -0.20323 0.58558
Kinetic 1163.19664 1151.73561 1164.66302 -0.92096 -8.23184 9.91991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6329904 -9.7929171 -11.2525235 2.8630180 0.9811021 2.6810491
in kB -3.7652755 -3.1696949 -3.6421289 0.9266793 0.3175555 0.8677810
external PRESSURE = -3.5256998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.175E+01 -.740E+00 0.844E+01 -.178E+01 0.558E+00 -.857E+01 0.449E-01 0.263E+00 0.188E+00 -.404E-02 -.391E-02 0.635E-02
0.281E+01 0.324E+01 0.823E+02 -.298E+01 -.310E+01 -.759E+02 0.192E+00 -.143E+00 -.584E+01 0.627E-03 -.178E-02 0.210E-02
-.550E+01 0.296E+02 0.128E+01 0.596E+01 -.328E+02 -.111E+01 -.666E+00 0.384E+01 -.183E+00 0.207E-04 -.153E-03 0.227E-02
0.178E+02 -.178E+02 0.118E+02 -.279E+02 0.311E+02 -.173E+02 0.101E+02 -.133E+02 0.557E+01 -.264E-02 -.139E-02 -.173E-02
-.317E+01 -.254E+01 0.580E+01 0.313E+01 0.228E+01 -.596E+01 0.757E-01 0.358E+00 0.263E+00 -.654E-02 0.974E-03 0.936E-03
0.115E+02 0.878E+00 0.671E+01 -.165E+02 -.255E+01 -.166E+02 0.672E+01 0.217E+01 0.131E+02 -.499E-02 0.134E-02 0.763E-03
0.166E+02 -.196E+02 0.208E+02 -.287E+02 0.288E+02 -.317E+02 0.113E+02 -.858E+01 0.101E+02 0.458E-02 0.303E-02 0.664E-03
0.233E+01 0.270E+01 0.314E+02 -.119E+01 -.660E+01 -.505E+02 -.103E+01 0.332E+01 0.166E+02 -.411E-02 0.121E-02 -.887E-03
-.194E+02 0.465E+01 -.363E+00 0.343E+02 -.684E+01 -.833E+01 -.152E+02 0.228E+01 0.887E+01 0.619E-02 -.770E-02 -.377E-02
0.665E+01 0.103E+01 -.656E+02 -.675E+01 -.957E+00 0.707E+02 0.152E+00 -.899E-01 -.570E+01 0.166E-02 -.258E-02 0.128E-02
-.251E+02 -.543E+00 0.151E+02 0.281E+02 -.755E+00 -.174E+02 -.446E+01 0.180E+01 0.341E+01 0.225E-02 -.782E-02 0.111E-01
-.750E+01 0.292E+02 -.116E+02 0.769E+01 -.293E+02 0.114E+02 -.213E+00 0.900E-01 0.145E+00 0.474E-02 0.240E-02 0.121E-02
0.354E+01 -.238E+01 0.196E+01 -.308E+01 0.288E+01 -.119E+01 -.773E+00 -.533E+00 -.866E+00 -.605E-02 -.107E-01 -.145E-01
-.157E+00 -.159E+02 -.183E+02 0.601E-01 0.158E+02 0.179E+02 0.161E+00 0.291E+00 0.442E+00 -.313E-02 -.213E-02 -.107E-01
0.317E+02 -.372E+01 -.208E+02 -.357E+02 0.433E+01 0.231E+02 0.429E+01 -.679E+00 -.251E+01 0.554E-02 -.293E-02 -.350E-02
-.166E+01 -.361E+01 -.339E+00 0.159E+01 0.343E+01 0.391E+00 0.446E-03 0.235E-01 -.894E-03 0.292E-02 0.606E-02 -.226E-02
0.174E+01 0.223E+01 -.499E+00 -.178E+01 -.225E+01 0.500E+00 0.591E-02 0.839E-02 0.239E-01 -.726E-03 -.330E-03 -.298E-03
0.265E+01 -.841E+00 -.339E+01 -.265E+01 0.731E+00 0.322E+01 0.184E-01 -.503E-02 -.390E-01 -.254E-02 0.193E-03 -.113E-03
0.160E+02 -.147E+02 -.344E+01 -.175E+02 0.157E+02 0.399E+01 0.268E+01 -.232E+01 -.896E+00 -.195E-02 0.495E-02 0.162E-02
0.760E+01 -.580E+01 -.100E+02 -.651E+01 0.547E+01 0.891E+01 0.954E-01 0.176E-01 -.170E+00 -.249E-03 -.164E-02 0.279E-02
-.143E+01 -.447E+01 -.269E+01 0.143E+01 0.443E+01 0.269E+01 -.110E-01 0.122E-01 -.684E-02 0.101E-02 0.272E-04 0.424E-03
0.338E+01 -.849E+01 -.395E+02 -.387E+01 0.104E+02 0.487E+02 0.328E+00 -.132E+01 -.653E+01 -.961E-03 0.107E-02 0.283E-02
-.125E+02 -.228E+01 0.587E+01 0.141E+02 0.117E+01 -.637E+01 -.274E+01 0.171E+01 0.860E+00 -.449E-03 0.757E-02 0.832E-03
0.739E+01 0.229E+01 -.166E+01 -.702E+01 -.221E+01 0.162E+01 -.213E-01 -.129E-01 -.171E-01 -.718E-03 -.107E-02 -.114E-02
-.263E+02 0.179E+02 -.227E+02 0.310E+02 -.215E+02 0.270E+02 -.385E+01 0.299E+01 -.353E+01 0.206E-02 -.530E-04 0.117E-02
-.109E+02 -.525E+01 -.249E+02 0.103E+02 0.505E+01 0.237E+02 -.108E+01 -.332E+00 -.201E+01 -.232E-02 -.349E-03 -.165E-02
0.136E+02 0.126E+02 0.200E+02 -.256E+02 -.228E+02 -.303E+02 0.493E+01 0.419E+01 0.422E+01 0.518E-04 -.255E-03 0.536E-03
0.140E+01 0.895E+00 0.803E+00 -.138E+01 -.901E+00 -.797E+00 0.502E-02 0.268E-02 0.500E-02 0.128E-02 0.473E-03 -.247E-03
0.150E+01 -.272E+00 0.179E+01 -.149E+01 0.292E+00 -.177E+01 0.771E-02 0.144E-01 0.114E-01 0.493E-03 0.301E-03 -.558E-03
0.268E+00 0.582E+00 -.104E+01 -.245E+00 -.399E+00 0.122E+01 0.261E-01 0.377E-01 -.122E-01 0.137E-03 -.591E-03 0.366E-03
0.298E+01 -.316E+00 -.134E+01 -.292E+01 0.193E+00 0.113E+01 0.283E-01 0.803E-03 -.322E-01 0.413E-04 0.362E-03 0.383E-03
-.268E+01 -.278E+00 0.305E+01 0.272E+01 0.131E+00 -.287E+01 -.100E-01 -.109E-01 0.197E-01 -.180E-02 -.328E-03 0.437E-03
-.475E+00 0.351E+00 0.383E+01 0.520E+00 -.376E+00 -.373E+01 -.809E-02 0.732E-02 0.338E-01 -.501E-03 0.160E-03 0.106E-03
0.140E+01 -.264E+01 -.615E+00 -.140E+01 0.263E+01 0.615E+00 -.310E-02 -.295E-02 -.378E-02 -.186E-02 0.505E-03 -.424E-03
-.220E+01 -.434E+01 0.263E+01 0.208E+01 0.440E+01 -.270E+01 -.210E-01 0.495E-02 -.624E-01 -.325E-03 -.876E-03 0.735E-03
-.109E+01 -.415E+01 -.111E+02 0.125E+01 0.404E+01 0.118E+02 0.111E+00 -.338E-01 -.422E+00 0.500E-03 -.829E-03 0.473E-03
-.160E+02 -.136E+02 -.206E+01 0.281E+02 0.237E+02 0.117E+02 -.506E+01 -.416E+01 -.362E+01 0.310E-03 -.221E-03 0.338E-03
-.215E+02 0.301E+02 -.112E+02 0.245E+02 -.341E+02 0.129E+02 -.304E+01 0.400E+01 -.170E+01 -.125E-02 0.220E-03 -.893E-03
-----------------------------------------------------------------------------------------------
-.307E+01 0.407E+01 -.297E+02 -.355E-13 -.142E-13 -.105E-12 0.310E+01 -.405E+01 0.297E+02 -.128E-01 -.168E-01 -.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012344 0.076954 0.067069
20.00751 2.40017 6.30647 0.018363 -0.005016 0.522076
8.43985 2.26467 10.68899 -0.204219 0.658265 -0.012647
21.92616 7.82822 1.25713 -0.004634 0.029984 0.000726
2.85071 15.88091 7.66173 0.024319 0.105191 0.103992
3.17896 11.89181 10.28597 1.671063 0.503046 3.208313
15.10335 11.52641 9.39458 -0.809872 0.606484 -0.794137
0.62433 9.68704 5.59351 0.105880 -0.580399 -2.610327
11.66373 4.85084 3.09953 -0.301420 0.077982 0.175941
19.95321 2.43169 8.05704 0.058301 -0.020715 -0.539436
16.49818 5.26933 12.59108 -1.423980 0.489895 1.185577
14.78069 2.23755 0.59269 -0.014439 0.039565 0.001637
8.38591 8.20018 13.04721 -0.309839 -0.043758 -0.109881
8.36064 10.48570 17.16633 0.060912 0.123712 0.003266
10.67517 5.00667 3.68098 0.316572 -0.074697 -0.211612
9.94359 13.83996 1.07418 -0.069672 -0.150310 0.048153
6.07495 3.79985 2.13933 -0.039409 -0.011829 0.023551
3.88190 2.90608 11.00219 0.016482 -0.114823 -0.207175
7.76321 4.58193 10.81161 1.202403 -1.292064 -0.350147
14.76099 5.81139 14.07359 1.185266 -0.313493 -1.260163
16.71005 9.51429 14.69111 -0.014954 -0.027419 -0.013939
0.57344 9.89703 6.62760 -0.155466 0.548338 2.629618
8.40602 4.04456 10.60856 -1.090948 0.616376 0.363266
4.99622 7.57260 13.59617 0.344552 0.061518 -0.060774
15.80357 10.98290 10.03728 0.847892 -0.623462 0.762869
3.86692 12.10806 11.57050 -1.723863 -0.532934 -3.188306
12.24292 6.98942 11.40398 -7.092498 -5.957138 -6.153802
15.06105 15.40077 6.50300 0.023928 -0.003699 0.011008
17.89956 8.91992 6.54521 0.014038 0.034912 0.026367
-0.21545 6.95183 9.57859 0.048229 0.220246 0.159752
0.35051 9.57697 11.96868 0.084282 -0.122060 -0.239066
6.77498 13.78925 8.55446 0.027687 -0.158085 0.201253
2.30162 2.10868 3.61071 0.035871 -0.016970 0.133738
2.18451 12.69715 0.75646 -0.003755 -0.006586 -0.004355
8.25362 11.23581 10.59003 -0.141660 0.066064 -0.130527
12.51068 7.36937 13.03339 0.268039 -0.139957 0.240488
12.62062 7.30790 11.72408 7.031752 5.934257 6.033741
0.57944 6.96832 1.62257 0.002452 0.002625 -0.016107
-----------------------------------------------------------------------------------
total drift: 0.013351 0.000482 0.011726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.8964448612 eV
energy without entropy= -52.4872500637 energy(sigma->0) = -53.42671326
d Force = 0.1658730E+00[-0.199E+00, 0.531E+00] d Energy = 0.2773929E+00-0.112E+00
d Force = 0.6970028E+01[ 0.499E+01, 0.895E+01] d Ewald = 0.6852118E+01 0.118E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.146E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.1341
eigenvalue spectrum of G is151.5936151.5936 21.8492 21.8492 12.1265 7.5441 2.4622 1.6289 1.6289 0.2464
1.2278 1.2278 0.6061 0.6061 0.8217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3369723E+02 (-0.3976972E+03)
number of electron 88.0000004 magnetization
augmentation part 0.8448290 magnetization
free energy = -0.201992116486E+02 energy without entropy= -0.198222441976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1837287E+03 (-0.1199964E+03)
number of electron 88.0000011 magnetization
augmentation part 2.7812484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4420
0.4420
free energy = -0.203927956987E+03 energy without entropy= -0.204047808916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6386902E+02 (-0.5698146E+02)
number of electron 87.9999937 magnetization
augmentation part 2.7086588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
0.3098 0.3098
free energy = -0.140058937193E+03 energy without entropy= -0.140160539744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.3901660E+02 (-0.7572848E+01)
number of electron 87.9999933 magnetization
augmentation part 3.0151565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2747
0.3277 0.2482 0.2482
free energy = -0.101042336524E+03 energy without entropy= -0.101079865407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.7883062E+01 (-0.3995530E+01)
number of electron 87.9999967 magnetization
augmentation part 3.5838870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
0.2759 0.2759 0.2711 0.1033
free energy = -0.931592747252E+02 energy without entropy= -0.931230891916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.6313982E+01 (-0.1198446E+01)
number of electron 87.9999974 magnetization
augmentation part 2.7811031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
0.3686 0.3686 0.1630 0.1630 0.0664
free energy = -0.868452930694E+02 energy without entropy= -0.864702673621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.4689488E+01 (-0.9744827E+00)
number of electron 87.9999969 magnetization
augmentation part 2.6297255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
0.4831 0.4831 0.1692 0.1692 0.0947 0.0503
free energy = -0.821558050225E+02 energy without entropy= -0.818317796913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1080144E+02 (-0.1086912E+01)
number of electron 87.9999964 magnetization
augmentation part 2.9974072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
0.5211 0.5211 0.2372 0.1757 0.1757 0.0753 0.0469
free energy = -0.713543605628E+02 energy without entropy= -0.707914885842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1908938E+01 (-0.7137000E+00)
number of electron 87.9999965 magnetization
augmentation part 2.7144718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2616
0.6186 0.6186 0.2948 0.1799 0.1799 0.0986 0.0512 0.0512
free energy = -0.694454223761E+02 energy without entropy= -0.690342111629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3842956E+01 (-0.9611571E+00)
number of electron 87.9999974 magnetization
augmentation part 1.9262015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
0.6943 0.6943 0.2547 0.1957 0.1957 0.1212 0.0572 0.0532 0.0474
free energy = -0.656024666337E+02 energy without entropy= -0.654183254624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.6620214E+01 (-0.9849898E+00)
number of electron 87.9999955 magnetization
augmentation part 2.4500465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2420
0.6894 0.6894 0.2881 0.2047 0.2047 0.1164 0.0854 0.0583 0.0466 0.0367
free energy = -0.589822527704E+02 energy without entropy= -0.586115007740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7423522E+00 (-0.8827827E+00)
number of electron 87.9999971 magnetization
augmentation part 1.9924578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2296
0.6922 0.6922 0.2382 0.2382 0.2331 0.1478 0.0780 0.0780 0.0455 0.0455
0.0366
free energy = -0.582399005264E+02 energy without entropy= -0.574754673063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1578838E+00 (-0.2652487E+00)
number of electron 87.9999968 magnetization
augmentation part 2.9541816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
0.7786 0.7786 0.3630 0.3630 0.1708 0.1708 0.1260 0.0735 0.0735 0.0455
0.0455 0.0326
free energy = -0.580820167714E+02 energy without entropy= -0.573900366961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2725442E+01 (-0.4445016E+00)
number of electron 87.9999975 magnetization
augmentation part 1.9940453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
0.8489 0.8489 0.4373 0.4373 0.1820 0.1820 0.1183 0.1007 0.0681 0.0681
0.0442 0.0442 0.0316
free energy = -0.553565750766E+02 energy without entropy= -0.547613126089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1585085E+01 (-0.5341493E+00)
number of electron 87.9999996 magnetization
augmentation part 0.5253061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.7791 0.7791 0.4712 0.4712 0.1967 0.1967 0.1459 0.0955 0.0683 0.0615
0.0615 0.0446 0.0446 0.0316
free energy = -0.569416600174E+02 energy without entropy= -0.563837834671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1499087E+01 (-0.3794858E+00)
number of electron 87.9999957 magnetization
augmentation part 1.6948839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2405
0.8076 0.8076 0.4800 0.4800 0.2108 0.2108 0.1490 0.0974 0.0731 0.0616
0.0616 0.0476 0.0446 0.0446 0.0315
free energy = -0.554425734984E+02 energy without entropy= -0.551578736776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 17) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2560766E+00 (-0.8725692E+00)
number of electron 87.9999966 magnetization
augmentation part 2.8484280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
0.8676 0.8676 0.4611 0.4611 0.2360 0.2360 0.1377 0.1377 0.0816 0.0627
0.0627 0.0558 0.0446 0.0446 0.0316 0.0358
free energy = -0.551864968544E+02 energy without entropy= -0.548373448480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5481072E-01 (-0.6086951E+00)
number of electron 87.9999954 magnetization
augmentation part 2.5025597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
0.8889 0.8889 0.4666 0.4666 0.2332 0.2332 0.1433 0.1433 0.0851 0.0747
0.0747 0.0488 0.0488 0.0460 0.0460 0.0444 0.0315
free energy = -0.552413075732E+02 energy without entropy= -0.545805344947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6997654E+00 (-0.1375061E+00)
number of electron 87.9999965 magnetization
augmentation part 2.5286511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2384
0.9262 0.9262 0.5055 0.5055 0.2283 0.2283 0.1899 0.1899 0.1010 0.0816
0.0816 0.0550 0.0550 0.0506 0.0456 0.0456 0.0441 0.0315
free energy = -0.545415422216E+02 energy without entropy= -0.535544557242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1773001E+00 (-0.3575326E+00)
number of electron 88.0000016 magnetization
augmentation part 1.3448786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2443
0.9330 0.9330 0.5810 0.5810 0.3026 0.3026 0.1843 0.1843 0.1130 0.0750
0.0750 0.0599 0.0599 0.0618 0.0443 0.0443 0.0315 0.0370 0.0370
free energy = -0.547188422773E+02 energy without entropy= -0.538416171377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3959957E+00 (-0.2283168E+00)
number of electron 87.9999997 magnetization
augmentation part 1.7362480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
0.9689 0.9689 0.6220 0.6220 0.3250 0.3250 0.1747 0.1747 0.1245 0.0889
0.0627 0.0627 0.0658 0.0658 0.0522 0.0442 0.0442 0.0315 0.0402 0.0402
free energy = -0.543228466120E+02 energy without entropy= -0.534851295805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1442268E+00 (-0.1793044E+00)
number of electron 88.0000004 magnetization
augmentation part 1.8676974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.0242 1.0242 0.6870 0.6870 0.3457 0.3457 0.1769 0.1769 0.1355 0.1015
0.0778 0.0690 0.0690 0.0626 0.0626 0.0502 0.0445 0.0445 0.0315 0.0376
0.0376
free energy = -0.541786198289E+02 energy without entropy= -0.532840731760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3780509E+00 (-0.4449653E+00)
number of electron 87.9999977 magnetization
augmentation part 2.4432645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2587
0.9819 0.9819 0.8439 0.8439 0.3588 0.3588 0.1852 0.1852 0.1445 0.1445
0.0906 0.0742 0.0742 0.0610 0.0610 0.0651 0.0444 0.0444 0.0315 0.0417
0.0375 0.0375
free energy = -0.545566706905E+02 energy without entropy= -0.539186036950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1803941E+01 (-0.4740529E+00)
number of electron 88.0000010 magnetization
augmentation part 0.9294472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2516
1.0166 1.0166 0.8196 0.8196 0.3655 0.3655 0.1821 0.1821 0.1584 0.1584
0.1080 0.0722 0.0722 0.0611 0.0611 0.0628 0.0443 0.0443 0.0381 0.0381
0.0403 0.0315 0.0295
free energy = -0.563606113901E+02 energy without entropy= -0.554569884773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 25) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1688904E+01 (-0.1278527E+00)
number of electron 88.0000007 magnetization
augmentation part 1.2392039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2576
1.1307 1.1307 0.8174 0.8174 0.3651 0.3651 0.1941 0.1941 0.1867 0.1867
0.0956 0.0897 0.0647 0.0647 0.0679 0.0679 0.0516 0.0516 0.0474 0.0447
0.0447 0.0315 0.0365 0.0365
free energy = -0.546717074081E+02 energy without entropy= -0.537759791144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9438230E+00 (-0.2565764E+00)
number of electron 88.0000015 magnetization
augmentation part 0.9381638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2599
1.1955 1.1955 0.8318 0.8318 0.3197 0.3197 0.2666 0.2666 0.2215 0.1581
0.1124 0.1124 0.0724 0.0724 0.0645 0.0645 0.0599 0.0592 0.0443 0.0443
0.0315 0.0397 0.0397 0.0361 0.0361
free energy = -0.556155304243E+02 energy without entropy= -0.544560466037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 27) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4769548E+00 (-0.1637216E+00)
number of electron 88.0000027 magnetization
augmentation part 0.5873070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2634
1.2427 1.2427 0.8434 0.8434 0.3472 0.3472 0.3215 0.3215 0.1792 0.1792
0.1207 0.1207 0.0781 0.0781 0.0625 0.0625 0.0675 0.0675 0.0465 0.0443
0.0443 0.0427 0.0427 0.0315 0.0359 0.0359
free energy = -0.560924852238E+02 energy without entropy= -0.551008685261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1254959E+01 (-0.1049066E+00)
number of electron 88.0000017 magnetization
augmentation part 0.6030669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.2646 1.2646 0.8588 0.8588 0.4050 0.4050 0.3343 0.3343 0.1807 0.1807
0.1252 0.1252 0.0922 0.0922 0.0625 0.0625 0.0676 0.0676 0.0509 0.0509
0.0442 0.0442 0.0438 0.0438 0.0315 0.0359 0.0359
free energy = -0.548375262152E+02 energy without entropy= -0.537163535748E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.8164055E+00 (-0.8697764E-01)
number of electron 88.0000002 magnetization
augmentation part 0.9269020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
1.2751 1.2751 0.8601 0.8601 0.4295 0.4295 0.3332 0.3332 0.1815 0.1815
0.1236 0.1236 0.0996 0.0996 0.0633 0.0633 0.0671 0.0671 0.0581 0.0581
0.0315 0.0443 0.0443 0.0447 0.0416 0.0416 0.0357 0.0357
free energy = -0.540211207608E+02 energy without entropy= -0.527539356566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1018731E+00 (-0.1971308E-01)
number of electron 88.0000002 magnetization
augmentation part 0.9600126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2540
1.2740 1.2740 0.8611 0.8611 0.4290 0.4290 0.3343 0.3343 0.1818 0.1818
0.1283 0.1283 0.1017 0.1017 0.0418 0.0632 0.0632 0.0684 0.0684 0.0592
0.0592 0.0315 0.0463 0.0442 0.0442 0.0427 0.0427 0.0358 0.0358
free energy = -0.539192477078E+02 energy without entropy= -0.526150165172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1289371E-01 (-0.1051146E-01)
number of electron 88.0000001 magnetization
augmentation part 0.9518537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2481
1.2737 1.2737 0.8644 0.8644 0.4316 0.4316 0.3348 0.3348 0.1819 0.1819
0.0750 0.1282 0.1282 0.1044 0.1044 0.0633 0.0633 0.0689 0.0689 0.0593
0.0593 0.0459 0.0442 0.0442 0.0425 0.0425 0.0315 0.0358 0.0358 0.0249
free energy = -0.539321414147E+02 energy without entropy= -0.526215796570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8081999E-01 (-0.1522244E-01)
number of electron 88.0000000 magnetization
augmentation part 0.8948677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2444
1.2756 1.2756 0.8624 0.8624 0.4273 0.4273 0.3361 0.3361 0.1815 0.1815
0.1252 0.1284 0.1284 0.1008 0.1008 0.0617 0.0617 0.0629 0.0629 0.0679
0.0679 0.0593 0.0593 0.0469 0.0441 0.0441 0.0430 0.0430 0.0315 0.0358
0.0358
free energy = -0.540129614089E+02 energy without entropy= -0.527437586430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1621605E+00 (-0.1305705E-01)
number of electron 87.9999998 magnetization
augmentation part 0.9925503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
1.2760 1.2760 0.8624 0.8624 0.4291 0.4291 0.3359 0.3359 0.1814 0.1814
0.1001 0.1277 0.1277 0.1020 0.1020 0.0346 0.0627 0.0627 0.0628 0.0628
0.0679 0.0679 0.0593 0.0593 0.0470 0.0441 0.0441 0.0431 0.0431 0.0315
0.0358 0.0358
free energy = -0.538508008673E+02 energy without entropy= -0.525353483384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1246139E+00 (-0.4314790E-01)
number of electron 87.9999991 magnetization
augmentation part 1.2293561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2569
1.3884 1.3884 0.8848 0.8848 0.5311 0.5311 0.3108 0.3108 0.1915 0.1915
0.1853 0.1853 0.1540 0.1540 0.1237 0.1237 0.0991 0.0630 0.0630 0.0742
0.0731 0.0670 0.0670 0.0536 0.0536 0.0315 0.0482 0.0441 0.0441 0.0433
0.0433 0.0358 0.0358
free energy = -0.537261869454E+02 energy without entropy= -0.523813398432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1020046E+01 (-0.2367108E+00)
number of electron 88.0000010 magnetization
augmentation part 0.4588700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2572
1.4442 1.4442 0.8955 0.8955 0.5445 0.5445 0.3088 0.3088 0.2129 0.2129
0.1876 0.1876 0.1516 0.1516 0.1254 0.1254 0.0909 0.0909 0.0630 0.0630
0.0706 0.0706 0.0629 0.0629 0.0524 0.0524 0.0315 0.0476 0.0441 0.0441
0.0433 0.0433 0.0358 0.0358
free energy = -0.547462334206E+02 energy without entropy= -0.535140636006E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8011831E+00 (-0.1267886E+00)
number of electron 87.9999987 magnetization
augmentation part 1.1955056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
1.4892 1.4892 0.9110 0.9110 0.5666 0.5666 0.3432 0.3432 0.2658 0.2658
0.1491 0.1491 0.1685 0.1685 0.1399 0.1399 0.1413 0.1210 0.0630 0.0630
0.0726 0.0726 0.0676 0.0637 0.0637 0.0533 0.0533 0.0315 0.0480 0.0441
0.0441 0.0433 0.0433 0.0358 0.0358
free energy = -0.539450503597E+02 energy without entropy= -0.526131247987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2486809E+00 (-0.6609366E-01)
number of electron 87.9999984 magnetization
augmentation part 1.2469146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2629
1.5077 1.5077 0.9149 0.9149 0.5830 0.5830 0.3471 0.3471 0.2872 0.2872
0.1481 0.1481 0.1808 0.1808 0.1465 0.1465 0.1369 0.1204 0.0630 0.0630
0.0725 0.0725 0.0734 0.0734 0.0631 0.0631 0.0532 0.0532 0.0315 0.0433
0.0433 0.0479 0.0441 0.0441 0.0358 0.0358
free energy = -0.541937312460E+02 energy without entropy= -0.529399731009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2616562E+00 (-0.4627207E-01)
number of electron 87.9999983 magnetization
augmentation part 1.1332934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
1.5948 1.4784 0.9271 0.9271 0.6337 0.6337 0.3274 0.3274 0.3222 0.3222
0.2008 0.2008 0.1484 0.1484 0.1753 0.1753 0.1401 0.1175 0.0927 0.0816
0.0630 0.0630 0.0723 0.0723 0.0628 0.0628 0.0617 0.0533 0.0533 0.0315
0.0480 0.0441 0.0441 0.0433 0.0433 0.0358 0.0358
free energy = -0.539320750594E+02 energy without entropy= -0.525346309993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3763668E+00 (-0.1016543E+00)
number of electron 87.9999994 magnetization
augmentation part 0.6442927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2708
1.9680 1.2005 0.9300 0.9300 0.6709 0.6709 0.4168 0.4168 0.2665 0.2665
0.2251 0.2251 0.1486 0.1486 0.1823 0.1823 0.1404 0.1188 0.1110 0.1110
0.0630 0.0630 0.0734 0.0734 0.0698 0.0637 0.0637 0.0315 0.0358 0.0358
0.0433 0.0433 0.0441 0.0441 0.0535 0.0535 0.0554 0.0480
free energy = -0.543084418617E+02 energy without entropy= -0.529787848891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1655916E+00 (-0.2315506E-01)
number of electron 87.9999986 magnetization
augmentation part 0.8089230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.0177 1.1710 0.9308 0.9308 0.7010 0.7010 0.4322 0.4322 0.2535 0.2535
0.2248 0.2248 0.1941 0.1941 0.1487 0.1487 0.1485 0.1215 0.1215 0.1123
0.0630 0.0630 0.0814 0.0761 0.0731 0.0731 0.0632 0.0632 0.0315 0.0358
0.0358 0.0433 0.0433 0.0566 0.0532 0.0532 0.0441 0.0441 0.0480
free energy = -0.541428502441E+02 energy without entropy= -0.527796996565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2912344E+00 (-0.3634978E-01)
number of electron 87.9999982 magnetization
augmentation part 1.0649779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2816
2.1525 1.0883 0.9991 0.9991 0.8194 0.8194 0.4355 0.4355 0.2819 0.2819
0.2942 0.2301 0.2301 0.1488 0.1488 0.1721 0.1721 0.1479 0.1479 0.1173
0.0923 0.0923 0.0630 0.0630 0.0733 0.0733 0.0708 0.0635 0.0635 0.0315
0.0358 0.0358 0.0433 0.0433 0.0441 0.0441 0.0534 0.0534 0.0560 0.0480
free energy = -0.538516158103E+02 energy without entropy= -0.523798539823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4349050E+00 (-0.4573190E-01)
number of electron 87.9999999 magnetization
augmentation part 0.7771620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2816
2.1966 1.0673 1.0167 1.0167 0.8490 0.8490 0.4392 0.4392 0.2972 0.2972
0.2986 0.2388 0.2388 0.1488 0.1488 0.1733 0.1733 0.1505 0.1505 0.1042
0.1019 0.1019 0.0880 0.0630 0.0630 0.0732 0.0732 0.0705 0.0634 0.0634
0.0315 0.0358 0.0358 0.0433 0.0433 0.0441 0.0441 0.0534 0.0534 0.0480
0.0562
free energy = -0.542865208040E+02 energy without entropy= -0.529275592836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4135781E+00 (-0.2350108E-01)
number of electron 87.9999992 magnetization
augmentation part 1.0253723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2829
2.1827 1.0939 1.0228 1.0228 0.8372 0.8372 0.4411 0.4411 0.3594 0.3594
0.2768 0.2768 0.1487 0.1487 0.1999 0.1999 0.1885 0.1885 0.1495 0.1293
0.1293 0.1029 0.1029 0.0630 0.0630 0.0839 0.0732 0.0732 0.0706 0.0635
0.0635 0.0315 0.0358 0.0358 0.0433 0.0433 0.0441 0.0441 0.0480 0.0534
0.0534 0.0561
free energy = -0.538729426882E+02 energy without entropy= -0.524027863097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 44) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2159051E+00 (-0.4369792E-01)
number of electron 87.9999980 magnetization
augmentation part 1.2512730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
2.1898 1.0978 1.0131 1.0131 0.8327 0.8327 0.4497 0.4497 0.3738 0.3738
0.2698 0.2698 0.2263 0.1487 0.1487 0.1914 0.1914 0.1684 0.1684 0.1342
0.1342 0.1108 0.0950 0.0630 0.0630 0.0830 0.0830 0.0733 0.0733 0.0710
0.0634 0.0634 0.0315 0.0358 0.0358 0.0433 0.0433 0.0441 0.0441 0.0480
0.0534 0.0534 0.0561
free energy = -0.536570375994E+02 energy without entropy= -0.521581035600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1223966E-01 (-0.2521378E-01)
number of electron 87.9999977 magnetization
augmentation part 1.4251319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
2.2114 1.0988 1.0394 1.0394 0.8491 0.8491 0.4863 0.4863 0.4312 0.4312
0.3176 0.2724 0.2724 0.1487 0.1487 0.2042 0.2042 0.1778 0.1778 0.1477
0.1477 0.1171 0.1171 0.0952 0.0913 0.0630 0.0630 0.0733 0.0733 0.0728
0.0708 0.0635 0.0635 0.0315 0.0358 0.0358 0.0433 0.0433 0.0441 0.0441
0.0480 0.0534 0.0534 0.0561
free energy = -0.536447979431E+02 energy without entropy= -0.521560641001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 46) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3032041E-01 (-0.7342698E-02)
number of electron 87.9999975 magnetization
augmentation part 1.6018601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
2.3161 1.1471 1.1471 0.6389 0.6389 0.4930 0.4930 0.4201 0.3320 0.3320
0.1457 0.1457 0.2381 0.1805 0.1805 0.1591 0.1157 0.1088 0.0861 0.0861
0.0898 0.0196 0.0230 0.0230 0.0321 0.0321 0.0314 0.0445 0.0445 0.0614
0.0614 0.0547 0.0547 0.0628 0.0628 0.0730 0.0703 0.0681 0.0571 0.0555
free energy = -0.536144775304E+02 energy without entropy= -0.521824437396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3056221E-01 (-0.2406188E-01)
number of electron 87.9999972 magnetization
augmentation part 1.6646272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2656
2.3246 1.1696 1.1696 0.6189 0.6189 0.5550 0.5550 0.4202 0.3993 0.3993
0.1448 0.1448 0.2382 0.1947 0.1947 0.1735 0.1541 0.1162 0.1162 0.0184
0.0236 0.0236 0.0304 0.0304 0.0924 0.0858 0.0858 0.0330 0.0483 0.0483
0.0460 0.0460 0.0633 0.0633 0.0683 0.0683 0.0682 0.0713 0.0581 0.0543
0.0567
free energy = -0.535839153237E+02 energy without entropy= -0.521315381607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8719870E-02 (-0.5825172E-02)
number of electron 87.9999972 magnetization
augmentation part 1.6849729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.3218 1.1835 1.1835 0.6720 0.6720 0.6199 0.6199 0.4157 0.4157 0.4092
0.1445 0.1445 0.2395 0.2001 0.2001 0.1697 0.1280 0.1256 0.1256 0.1011
0.1011 0.0939 0.0192 0.0192 0.0216 0.0300 0.0342 0.0342 0.0747 0.0747
0.0382 0.0736 0.0736 0.0626 0.0626 0.0535 0.0535 0.0710 0.0682 0.0487
0.0574 0.0559
free energy = -0.535926351934E+02 energy without entropy= -0.521585898611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 49) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1196477E-02 (-0.3688852E-02)
number of electron 87.9999973 magnetization
augmentation part 1.6794173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2748
2.3155 1.1967 1.1967 0.7587 0.7587 0.6466 0.6466 0.4445 0.4445 0.3894
0.1470 0.1470 0.2401 0.2114 0.2114 0.1635 0.1635 0.1640 0.1310 0.1174
0.1174 0.0203 0.0203 0.0201 0.0304 0.0338 0.0338 0.0895 0.0895 0.0388
0.0778 0.0778 0.0692 0.0692 0.0628 0.0628 0.0479 0.0539 0.0539 0.0558
0.0573 0.0682 0.0705
free energy = -0.535914387159E+02 energy without entropy= -0.521539436177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 50) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8830653E-02 (-0.1988263E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7104216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3001
2.3251 1.4069 1.4069 0.8943 0.8943 0.6881 0.6881 0.4907 0.4907 0.4002
0.3564 0.3564 0.1401 0.1401 0.2425 0.2425 0.1743 0.1743 0.1593 0.1249
0.1151 0.1151 0.0918 0.0847 0.0847 0.0181 0.0239 0.0239 0.0313 0.0313
0.0332 0.0436 0.0436 0.0471 0.0471 0.0627 0.0627 0.0615 0.0615 0.0552
0.0569 0.0718 0.0694 0.0700
free energy = -0.535826080632E+02 energy without entropy= -0.521478411690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1146765E-01 (-0.2930661E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7812414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
2.3265 1.2349 1.1049 1.1049 0.6202 0.6202 0.3931 0.3931 0.3426 0.3426
0.1621 0.1621 0.1945 0.1945 0.1858 0.1858 0.1248 0.1248 0.1219 0.0124
0.0198 0.0198 0.0328 0.0328 0.0915 0.0326 0.0326 0.0337 0.0819 0.0819
0.0539 0.0539 0.0739 0.0711 0.0676 0.0676 0.0504 0.0597 0.0597 0.0570
free energy = -0.535711404166E+02 energy without entropy= -0.521485343898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1067606E+00 (-0.3515093E-01)
number of electron 87.9999967 magnetization
augmentation part 2.1469736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
2.3440 1.2468 1.0925 1.0925 0.6177 0.6177 0.3707 0.3707 0.2992 0.2992
0.1618 0.1618 0.2513 0.2513 0.1824 0.1824 0.0365 0.1297 0.1297 0.1121
0.0943 0.0846 0.0846 0.0319 0.0319 0.0127 0.0200 0.0236 0.0318 0.0318
0.0351 0.0670 0.0670 0.0742 0.0711 0.0479 0.0573 0.0573 0.0625 0.0589
0.0570
free energy = -0.536779010070E+02 energy without entropy= -0.524334092541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 53) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1908345E-01 (-0.1651512E-02)
number of electron 87.9999967 magnetization
augmentation part 2.1388585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
2.3440 1.2519 1.1256 1.1256 0.6391 0.6391 0.3838 0.3838 0.3500 0.3500
0.1978 0.1978 0.1292 0.2465 0.2465 0.1861 0.1861 0.1455 0.1244 0.1120
0.0112 0.0177 0.0177 0.0264 0.0264 0.0937 0.0863 0.0863 0.0295 0.0295
0.0302 0.0418 0.0452 0.0737 0.0665 0.0665 0.0565 0.0565 0.0686 0.0636
0.0589 0.0571
free energy = -0.536969844577E+02 energy without entropy= -0.524499569934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 54) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1404753E-01 (-0.9637693E-03)
number of electron 87.9999968 magnetization
augmentation part 2.1318609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
2.3381 1.3238 1.1852 1.1852 0.6337 0.6337 0.3479 0.3479 0.3758 0.3758
0.3465 0.3465 0.1446 0.1446 0.2352 0.2352 0.1891 0.1891 0.1533 0.1281
0.1143 0.0936 0.0873 0.0873 0.0142 0.0179 0.0179 0.0342 0.0342 0.0309
0.0309 0.0319 0.0418 0.0460 0.0737 0.0548 0.0548 0.0680 0.0680 0.0642
0.0642 0.0582 0.0568
free energy = -0.536829369281E+02 energy without entropy= -0.524214191376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4070214E-01 (-0.2603932E-02)
number of electron 87.9999970 magnetization
augmentation part 2.0625342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
2.3251 1.2747 1.2747 1.1648 0.6380 0.6380 0.5135 0.5135 0.3988 0.3988
0.3483 0.3135 0.3135 0.1556 0.1556 0.1944 0.1944 0.1848 0.1848 0.1503
0.1291 0.1212 0.0875 0.0875 0.0134 0.0154 0.0302 0.0302 0.0873 0.0273
0.0273 0.0310 0.0400 0.0400 0.0478 0.0539 0.0539 0.0728 0.0728 0.0578
0.0596 0.0617 0.0617 0.0687
free energy = -0.536422347851E+02 energy without entropy= -0.523529922984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 56) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3301229E-01 (-0.3036112E-02)
number of electron 87.9999972 magnetization
augmentation part 2.0054497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2461
2.1222 1.0362 1.0362 0.5719 0.5719 0.3509 0.4395 0.4395 0.3883 0.3412
0.2765 0.2452 0.2452 0.1307 0.1307 0.0406 0.1384 0.1384 0.1261 0.1041
0.1041 0.0833 0.0173 0.0173 0.0152 0.0497 0.0497 0.0736 0.0736 0.0227
0.0285 0.0285 0.0369 0.0369 0.0648 0.0588 0.0588 0.0553 0.0473 0.0473
free energy = -0.536092224953E+02 energy without entropy= -0.522833381502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 57) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1752219E-01 (-0.2896205E-02)
number of electron 87.9999974 magnetization
augmentation part 1.9278304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2500
2.2165 1.0887 1.0887 0.5684 0.5684 0.4280 0.4280 0.3501 0.3501 0.3508
0.3508 0.2610 0.2610 0.1414 0.1062 0.1480 0.1480 0.1385 0.1316 0.1074
0.1074 0.0841 0.0163 0.0163 0.0153 0.0491 0.0491 0.0214 0.0254 0.0733
0.0739 0.0327 0.0327 0.0343 0.0631 0.0631 0.0567 0.0567 0.0555 0.0465
0.0465
free energy = -0.535917003061E+02 energy without entropy= -0.522201166700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 58) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.8959942E-02 (-0.1574117E-02)
number of electron 87.9999976 magnetization
augmentation part 1.9251189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
2.2218 1.1283 1.1283 0.5536 0.5536 0.4284 0.4284 0.3594 0.3594 0.3636
0.3636 0.3632 0.3632 0.1377 0.1377 0.1961 0.1961 0.1390 0.1337 0.1103
0.1022 0.0153 0.0153 0.0184 0.0425 0.0425 0.0836 0.0762 0.0762 0.0224
0.0264 0.0281 0.0347 0.0347 0.0737 0.0709 0.0449 0.0449 0.0609 0.0609
0.0571 0.0564
free energy = -0.535827403642E+02 energy without entropy= -0.522077532061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 59) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4473311E-03 (-0.4208162E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9491666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
2.2227 1.1046 1.1046 0.5853 0.5853 0.5471 0.5471 0.4950 0.4950 0.4002
0.4002 0.3705 0.2397 0.2397 0.2623 0.2623 0.0714 0.0714 0.1476 0.1476
0.1337 0.1192 0.0953 0.0167 0.0167 0.0146 0.0827 0.0758 0.0758 0.0219
0.0259 0.0293 0.0375 0.0375 0.0370 0.0747 0.0672 0.0467 0.0577 0.0577
0.0568 0.0568 0.0560
free energy = -0.535831876953E+02 energy without entropy= -0.522148883917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 60) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3894703E-02 (-0.4270907E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9584269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
2.2091 1.1348 1.1348 0.7505 0.7505 0.6271 0.6271 0.5064 0.5064 0.3753
0.3753 0.3803 0.3803 0.2737 0.2737 0.1064 0.1064 0.2001 0.2001 0.1362
0.1328 0.1198 0.0949 0.0170 0.0170 0.0168 0.0243 0.0243 0.0273 0.0273
0.0421 0.0421 0.0780 0.0780 0.0798 0.0364 0.0746 0.0704 0.0458 0.0525
0.0525 0.0590 0.0590 0.0567
free energy = -0.535870823986E+02 energy without entropy= -0.522262902485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 61) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4054829E-02 (-0.2336304E-03)
number of electron 87.9999976 magnetization
augmentation part 1.9534381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
1.8414 1.0348 1.0348 0.8609 0.8609 0.5116 0.5116 0.4560 0.4560 0.3538
0.3329 0.3329 0.2795 0.2097 0.1168 0.1168 0.1723 0.1500 0.1355 0.1018
0.1018 0.0066 0.0138 0.0138 0.0168 0.0789 0.0789 0.0275 0.0285 0.0365
0.0365 0.0354 0.0526 0.0526 0.0731 0.0474 0.0619 0.0619 0.0574 0.0619
free energy = -0.535911372273E+02 energy without entropy= -0.522280221305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 62) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3159495E-01 (-0.7286425E-02)
number of electron 87.9999974 magnetization
augmentation part 2.1114583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2750
1.8443 1.0794 1.0794 0.8508 0.8508 0.5514 0.5514 0.4663 0.4663 0.4606
0.3084 0.3084 0.3028 0.2836 0.1363 0.1363 0.1948 0.1368 0.1230 0.1099
0.1099 0.1095 0.0049 0.0142 0.0142 0.0159 0.0282 0.0282 0.0357 0.0357
0.0394 0.0394 0.0525 0.0525 0.0754 0.0754 0.0719 0.0618 0.0618 0.0548
0.0548
free energy = -0.536227321770E+02 energy without entropy= -0.523282525392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 63) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1710815E-01 (-0.2959249E-02)
number of electron 87.9999972 magnetization
augmentation part 2.0931465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2820
1.9694 1.0582 1.0582 0.8649 0.8649 0.5736 0.5736 0.5893 0.4412 0.4412
0.3726 0.3306 0.3306 0.2799 0.2799 0.1364 0.1364 0.1569 0.1569 0.1314
0.1057 0.0898 0.0898 0.0048 0.0137 0.0137 0.0160 0.0782 0.0742 0.0569
0.0569 0.0283 0.0283 0.0340 0.0340 0.0408 0.0408 0.0533 0.0533 0.0613
0.0613 0.0619
free energy = -0.536398403313E+02 energy without entropy= -0.523260576069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 64) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3391804E-02 (-0.1673087E-02)
number of electron 87.9999974 magnetization
augmentation part 2.0432907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
1.9744 0.9809 0.9809 0.9911 0.9911 0.6199 0.6199 0.6294 0.4820 0.4820
0.3765 0.3765 0.3642 0.2944 0.2944 0.2306 0.1281 0.1281 0.1364 0.1293
0.1293 0.1114 0.0049 0.0633 0.0633 0.0132 0.0132 0.0172 0.0774 0.0774
0.0749 0.0749 0.0627 0.0597 0.0524 0.0524 0.0546 0.0295 0.0295 0.0346
0.0346 0.0375 0.0318
free energy = -0.536432321356E+02 energy without entropy= -0.523116797343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 65) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1538117E-02 (-0.9348519E-03)
number of electron 87.9999975 magnetization
augmentation part 2.0176663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
1.9948 1.0391 1.0391 0.9441 0.9441 0.6671 0.5451 0.5451 0.4486 0.4486
0.5003 0.5003 0.3584 0.3584 0.2912 0.2912 0.1970 0.1970 0.1806 0.1367
0.1282 0.1140 0.0759 0.0759 0.0051 0.0138 0.0138 0.0768 0.0768 0.0760
0.0173 0.0596 0.0596 0.0335 0.0335 0.0295 0.0313 0.0313 0.0372 0.0499
0.0499 0.0503 0.0622 0.0590
free energy = -0.536447702526E+02 energy without entropy= -0.523025226043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 66) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6347466E-02 (-0.6501965E-03)
number of electron 87.9999976 magnetization
augmentation part 2.0169443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
1.1812 1.1812 0.6848 0.6848 0.6147 0.6147 0.5183 0.2887 0.2887 0.3969
0.3842 0.2954 0.2954 0.2724 0.1876 0.1876 0.1450 0.1450 0.1251 0.1251
0.1036 0.0077 0.0152 0.0188 0.0188 0.0755 0.0712 0.0712 0.0306 0.0306
0.0279 0.0387 0.0387 0.0384 0.0607 0.0607 0.0658 0.0565 0.0565 0.0470
free energy = -0.536511177186E+02 energy without entropy= -0.523076496441E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 67) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1752412E-01 (-0.1230118E-02)
number of electron 87.9999976 magnetization
augmentation part 2.0117995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
1.1695 1.1695 0.7036 0.7036 0.6428 0.6428 0.3403 0.3403 0.4395 0.4395
0.3701 0.3701 0.3221 0.3221 0.2340 0.1904 0.1904 0.1459 0.1295 0.1295
0.1028 0.0077 0.0142 0.0142 0.0594 0.0594 0.0222 0.0364 0.0364 0.0294
0.0303 0.0303 0.0826 0.0742 0.0742 0.0415 0.0480 0.0562 0.0562 0.0626
0.0665
free energy = -0.536686418415E+02 energy without entropy= -0.523389073173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 68) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.6641088E-02 (-0.1182692E-02)
number of electron 87.9999978 magnetization
augmentation part 1.9876857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.4056 0.8785 0.7365 0.7365 0.6287 0.6287 0.4673 0.4673 0.5484 0.3985
0.3985 0.3987 0.3538 0.3538 0.2276 0.2276 0.2347 0.1516 0.1516 0.1299
0.1299 0.0917 0.0814 0.0743 0.0743 0.0709 0.0709 0.0070 0.0607 0.0566
0.0566 0.0131 0.0146 0.0469 0.0409 0.0375 0.0375 0.0232 0.0232 0.0241
0.0315 0.0303
free energy = -0.536620007535E+02 energy without entropy= -0.523059585383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 69) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2751522E-02 (-0.2598186E-03)
number of electron 87.9999978 magnetization
augmentation part 1.9648107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
1.3184 1.0810 0.7786 0.7786 0.6341 0.6341 0.3267 0.3267 0.5103 0.4343
0.4343 0.3778 0.3778 0.3377 0.3377 0.2458 0.1811 0.1811 0.1568 0.1568
0.1435 0.1435 0.0810 0.0810 0.0834 0.0079 0.0144 0.0144 0.0712 0.0705
0.0548 0.0548 0.0197 0.0379 0.0379 0.0263 0.0310 0.0310 0.0387 0.0387
0.0562 0.0562 0.0582
free energy = -0.536592492317E+02 energy without entropy= -0.522987347072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 70) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5577789E-02 (-0.3593403E-03)
number of electron 87.9999979 magnetization
augmentation part 1.9526230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2725
1.4149 1.4149 0.6554 0.6554 0.6411 0.6411 0.6718 0.6718 0.3702 0.3702
0.5214 0.4226 0.4226 0.3353 0.3353 0.2867 0.2867 0.2119 0.2119 0.1458
0.1421 0.1315 0.0862 0.0862 0.0811 0.0761 0.0075 0.0626 0.0626 0.0148
0.0148 0.0685 0.0181 0.0594 0.0567 0.0567 0.0404 0.0404 0.0316 0.0316
0.0396 0.0300 0.0309 0.0350
free energy = -0.536536714423E+02 energy without entropy= -0.522844531190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 71) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1313779E-01 (-0.2218943E-03)
number of electron 87.9999979 magnetization
augmentation part 1.9384096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.1928 1.1928 0.8402 0.6384 0.6384 0.6273 0.4947 0.4947 0.4593 0.4479
0.4479 0.3419 0.2886 0.2558 0.2558 0.2031 0.1430 0.1430 0.1508 0.1230
0.0040 0.0849 0.0849 0.0610 0.0610 0.0143 0.0143 0.0169 0.0656 0.0656
0.0597 0.0597 0.0538 0.0457 0.0457 0.0291 0.0291 0.0308 0.0395 0.0357
free energy = -0.536405336491E+02 energy without entropy= -0.522628644174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 72) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4940312E-02 (-0.1427112E-01)
number of electron 87.9999974 magnetization
augmentation part 2.0124938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
1.1607 1.1607 0.8481 0.8481 0.8400 0.6294 0.4912 0.4912 0.4371 0.4371
0.4255 0.3455 0.2827 0.2827 0.2708 0.2109 0.1574 0.1451 0.1451 0.1282
0.1282 0.0850 0.0041 0.0134 0.0134 0.0541 0.0541 0.0173 0.0732 0.0283
0.0283 0.0680 0.0631 0.0592 0.0592 0.0579 0.0316 0.0412 0.0412 0.0361
0.0477
free energy = -0.536355933374E+02 energy without entropy= -0.522669572181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 73) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6448945E-02 (-0.3463498E-02)
number of electron 87.9999972 magnetization
augmentation part 2.0387817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
1.2043 1.2043 0.8801 0.8801 0.8268 0.6859 0.5036 0.5036 0.4802 0.4117
0.4117 0.3429 0.3429 0.2994 0.2994 0.1902 0.1902 0.1665 0.1523 0.1523
0.1325 0.0041 0.0119 0.0119 0.0842 0.0842 0.0640 0.0640 0.0188 0.0270
0.0270 0.0314 0.0357 0.0397 0.0397 0.0494 0.0550 0.0550 0.0684 0.0660
0.0626 0.0614
free energy = -0.536291443921E+02 energy without entropy= -0.522780121285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 74) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1100553E-01 (-0.1068202E-02)
number of electron 87.9999972 magnetization
augmentation part 2.0269460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2803
1.3410 1.3410 0.9268 0.9268 0.6850 0.6850 0.6893 0.4953 0.4953 0.4354
0.4135 0.4135 0.3483 0.3166 0.3166 0.2573 0.2573 0.2074 0.1485 0.1275
0.1275 0.1339 0.0048 0.0895 0.0129 0.0129 0.0684 0.0684 0.0811 0.0180
0.0269 0.0269 0.0308 0.0376 0.0383 0.0383 0.0669 0.0655 0.0626 0.0482
0.0555 0.0552 0.0540
free energy = -0.536181388573E+02 energy without entropy= -0.522601451481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 75) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1391636E-01 (-0.1974984E-02)
number of electron 87.9999974 magnetization
augmentation part 1.9561229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
1.5148 1.0054 1.0054 0.7749 0.7687 0.7687 0.6237 0.6237 0.4870 0.4870
0.3564 0.3564 0.4250 0.3292 0.3292 0.3547 0.3152 0.2586 0.2072 0.1478
0.1286 0.1286 0.1329 0.0051 0.0143 0.0143 0.0791 0.0791 0.0757 0.0162
0.0601 0.0601 0.0258 0.0258 0.0327 0.0327 0.0377 0.0377 0.0631 0.0631
0.0472 0.0557 0.0537 0.0537
free energy = -0.536042225007E+02 energy without entropy= -0.522036635971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 76) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2464624E-02 (-0.5797742E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9359011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2673
1.1653 1.1653 0.8255 0.8255 0.7119 0.7119 0.7228 0.5062 0.3577 0.3577
0.3866 0.3866 0.3535 0.3535 0.2458 0.1864 0.1442 0.1442 0.1065 0.1065
0.0056 0.0135 0.0135 0.0175 0.0861 0.0791 0.0791 0.0271 0.0271 0.0701
0.0675 0.0675 0.0339 0.0599 0.0599 0.0382 0.0404 0.0427 0.0482 0.0530
free energy = -0.536066871243E+02 energy without entropy= -0.522054833160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 77) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1922790E-02 (-0.8649064E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9080585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2692
1.1347 1.0424 1.0424 0.8120 0.8120 0.6916 0.6916 0.5305 0.3904 0.3904
0.4110 0.3777 0.3777 0.3458 0.2506 0.1905 0.1359 0.1359 0.1282 0.1282
0.1084 0.0064 0.0133 0.0133 0.0175 0.0270 0.0270 0.0773 0.0773 0.0769
0.0704 0.0704 0.0326 0.0378 0.0411 0.0411 0.0482 0.0645 0.0536 0.0548
0.0595
free energy = -0.536086099142E+02 energy without entropy= -0.521824681671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 78) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2845078E-02 (-0.6590058E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9149235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
1.2593 1.2593 0.9040 0.7585 0.7585 0.7716 0.7716 0.5242 0.5242 0.3672
0.3672 0.4103 0.3532 0.3532 0.3014 0.2715 0.1836 0.1836 0.1356 0.1157
0.1056 0.0062 0.0132 0.0132 0.0168 0.0900 0.0825 0.0825 0.0276 0.0276
0.0326 0.0385 0.0385 0.0409 0.0485 0.0528 0.0542 0.0583 0.0652 0.0652
0.0657 0.0686
free energy = -0.536114549921E+02 energy without entropy= -0.521913372597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 79) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2425366E-02 (-0.2499883E-03)
number of electron 87.9999976 magnetization
augmentation part 1.9027978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
1.1761 1.1761 0.9338 0.9338 0.9923 0.8473 0.7107 0.7107 0.4148 0.4148
0.4754 0.4049 0.3546 0.3546 0.3493 0.2988 0.2317 0.1788 0.1788 0.1433
0.1178 0.0968 0.0834 0.0834 0.0064 0.0136 0.0136 0.0163 0.0763 0.0277
0.0277 0.0291 0.0586 0.0586 0.0368 0.0387 0.0408 0.0649 0.0645 0.0574
0.0487 0.0544 0.0522
free energy = -0.536138803584E+02 energy without entropy= -0.521894819966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 80) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1526163E-02 (-0.1276909E-03)
number of electron 87.9999976 magnetization
augmentation part 1.8938819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3006
1.1699 1.1699 0.9435 0.9435 0.9561 0.9002 0.9002 0.7078 0.6414 0.4370
0.4370 0.4439 0.4208 0.3461 0.3461 0.3417 0.2815 0.2303 0.1736 0.1525
0.1444 0.1151 0.0062 0.0135 0.0135 0.0168 0.0276 0.0285 0.0285 0.0851
0.0771 0.0755 0.0755 0.0612 0.0612 0.0699 0.0368 0.0378 0.0401 0.0452
0.0628 0.0575 0.0522 0.0522
free energy = -0.536154065215E+02 energy without entropy= -0.521876645106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 81) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2457662E-02 (-0.4379958E-04)
number of electron 87.9999976 magnetization
augmentation part 1.8898551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
1.1427 1.1427 1.0257 0.8919 0.6935 0.5997 0.5997 0.4963 0.4963 0.4466
0.4466 0.4252 0.3516 0.3233 0.2898 0.2818 0.1799 0.1799 0.1341 0.1109
0.1109 0.0081 0.0130 0.0130 0.0857 0.0740 0.0740 0.0750 0.0205 0.0269
0.0310 0.0310 0.0389 0.0389 0.0448 0.0642 0.0497 0.0581 0.0570 0.0544
free energy = -0.536178641832E+02 energy without entropy= -0.521872795616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 82) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5915215E-03 (-0.5974277E-04)
number of electron 87.9999977 magnetization
augmentation part 1.8827051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
1.3209 1.0641 1.0641 0.9744 0.6213 0.6142 0.6142 0.5187 0.5187 0.4844
0.4844 0.4213 0.3544 0.3544 0.3040 0.3040 0.1822 0.1822 0.1508 0.1341
0.1031 0.1031 0.0106 0.0128 0.0128 0.0868 0.0770 0.0726 0.0726 0.0200
0.0269 0.0307 0.0307 0.0364 0.0392 0.0484 0.0484 0.0605 0.0583 0.0568
0.0568
free energy = -0.536184557047E+02 energy without entropy= -0.521844012775E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 83) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7251075E-03 (-0.3247921E-04)
number of electron 87.9999977 magnetization
augmentation part 1.8774698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
1.3279 1.0420 1.0420 1.0371 0.7763 0.6421 0.6421 0.6163 0.4698 0.4698
0.4811 0.4811 0.4046 0.3514 0.3218 0.2637 0.2053 0.2053 0.2009 0.1339
0.1339 0.0975 0.0975 0.0117 0.0128 0.0128 0.0847 0.0187 0.0759 0.0679
0.0679 0.0268 0.0307 0.0307 0.0360 0.0380 0.0485 0.0495 0.0579 0.0579
0.0571 0.0539
free energy = -0.536191808122E+02 energy without entropy= -0.521827863550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 84) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2180386E-03 (-0.1760274E-04)
number of electron 87.9999977 magnetization
augmentation part 1.8782311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
1.3074 1.0829 1.0829 0.9916 0.7867 0.7867 0.8151 0.5917 0.4939 0.4939
0.4531 0.4531 0.4074 0.3547 0.3547 0.2769 0.2620 0.2620 0.1901 0.1332
0.1332 0.0979 0.0979 0.0119 0.0125 0.0125 0.0187 0.0840 0.0807 0.0692
0.0692 0.0278 0.0307 0.0307 0.0359 0.0371 0.0591 0.0591 0.0475 0.0477
0.0577 0.0543 0.0543
free energy = -0.536193988508E+02 energy without entropy= -0.521838346426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 85) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.8497797E-04 (-0.1290371E-04)
number of electron 87.9999977 magnetization
augmentation part 1.8757202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3094
1.2475 1.1301 1.0820 1.0820 0.9214 0.7497 0.7497 0.5509 0.5509 0.5888
0.5888 0.5496 0.4241 0.4241 0.3588 0.3588 0.2975 0.2390 0.1952 0.1952
0.1308 0.1308 0.1000 0.0117 0.0125 0.0125 0.0189 0.0847 0.0847 0.0259
0.0310 0.0310 0.0729 0.0611 0.0611 0.0675 0.0358 0.0381 0.0470 0.0506
0.0576 0.0570 0.0540 0.0540
free energy = -0.536194838288E+02 energy without entropy= -0.521834825468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 86) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8958013E-04 (-0.4614401E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8777272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.2234 1.0235 1.0235 0.7697 0.7697 0.6116 0.4913 0.4497 0.4497 0.4059
0.3942 0.3942 0.3552 0.2505 0.2333 0.2150 0.2150 0.1648 0.1335 0.1335
0.0135 0.0135 0.0135 0.0848 0.0222 0.0752 0.0752 0.0729 0.0287 0.0318
0.0374 0.0390 0.0390 0.0463 0.0609 0.0609 0.0512 0.0563 0.0563 0.0563
free energy = -0.536195734089E+02 energy without entropy= -0.521837848062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 87) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8591122E-04 (-0.6439164E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8766901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2706
1.2316 0.9788 0.9788 0.8511 0.6611 0.6252 0.6252 0.5076 0.5076 0.4145
0.4145 0.4250 0.3707 0.3342 0.2520 0.2331 0.1753 0.1753 0.1393 0.1393
0.1434 0.0137 0.0137 0.0132 0.0848 0.0238 0.0250 0.0750 0.0750 0.0315
0.0331 0.0374 0.0374 0.0614 0.0614 0.0490 0.0525 0.0525 0.0572 0.0572
0.0555
free energy = -0.536196593201E+02 energy without entropy= -0.521831849585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 88) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1376070E-04 (-0.2855111E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8778664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2879
1.3101 1.3101 0.8837 0.8837 0.8876 0.6756 0.6166 0.4910 0.4910 0.5010
0.4260 0.4019 0.3714 0.3714 0.3381 0.2356 0.2356 0.1924 0.1924 0.1422
0.1422 0.0129 0.0129 0.0141 0.0887 0.0887 0.0795 0.0234 0.0265 0.0330
0.0330 0.0377 0.0377 0.0450 0.0631 0.0631 0.0566 0.0566 0.0504 0.0562
0.0562 0.0573
free energy = -0.536196730808E+02 energy without entropy= -0.521841020288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 89) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6656333E-04 (-0.1555896E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8778780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
1.7381 1.3493 1.1720 0.8669 0.8669 0.6597 0.6597 0.6158 0.4154 0.4154
0.4939 0.4260 0.4117 0.4117 0.3809 0.3385 0.2274 0.2274 0.2243 0.1476
0.1404 0.1404 0.0132 0.0132 0.0138 0.0815 0.0815 0.0813 0.0232 0.0232
0.0312 0.0312 0.0375 0.0375 0.0645 0.0645 0.0484 0.0484 0.0542 0.0542
0.0582 0.0564 0.0540
free energy = -0.536197396442E+02 energy without entropy= -0.521837044668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 90) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.8224468E-04 (-0.1800270E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8780990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3289
2.1699 1.1497 1.1497 1.0217 1.0217 0.8247 0.6723 0.6723 0.6521 0.4847
0.4258 0.4122 0.4122 0.3372 0.3372 0.3818 0.3390 0.2557 0.2137 0.1564
0.1564 0.1343 0.1343 0.0123 0.0123 0.0173 0.0173 0.0832 0.0782 0.0782
0.0257 0.0679 0.0313 0.0313 0.0375 0.0375 0.0423 0.0456 0.0551 0.0551
0.0540 0.0577 0.0577 0.0597
free energy = -0.536198218888E+02 energy without entropy= -0.521838540692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 91) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4390101E-04 (-0.1119276E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8778326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
2.2300 1.0886 0.9047 0.9047 0.8736 0.6970 0.5888 0.4465 0.4465 0.4211
0.3891 0.3602 0.2551 0.2551 0.2684 0.2231 0.1574 0.1574 0.1209 0.0881
0.0881 0.0909 0.0163 0.0163 0.0135 0.0766 0.0242 0.0254 0.0347 0.0347
0.0367 0.0395 0.0654 0.0629 0.0618 0.0586 0.0537 0.0514 0.0514 0.0477
free energy = -0.536198657899E+02 energy without entropy= -0.521837666766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 92) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9451141E-05 (-0.1191434E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8778326 magnetization
free energy = -0.536198752410E+02 energy without entropy= -0.521843439710E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0599 2 -94.3685 3 -62.7990 4 -62.0566 5 -62.9053
6 -62.5094 7 -61.9862 8 -62.3247 9 -62.0714 10 -60.0798
11 -80.1415 12 -80.0101 13 -79.9132 14 -80.0021 15 -43.2787
16 -41.8887 17 -41.4629 18 -41.4552 19 -42.7325 20 -42.2409
21 -41.6466 22 -41.9891 23 -42.5769 24 -41.7300 25 -43.6141
26 -41.6971 27 -46.0951 28 -41.6091 29 -41.4380 30 -41.6079
31 -41.5573 32 -41.4876 33 -41.4643 34 -41.5928 35 -41.7202
36 -44.5448 37 -46.5290 38 -43.4121
E-fermi : -5.7715 XC(G=0): -2.0931 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7395 2.00000
2 -20.6500 2.00000
3 -20.6495 2.00000
4 -20.6245 2.00000
5 -16.4973 2.00000
6 -16.3740 2.00000
7 -16.2815 2.00000
8 -15.4588 2.00000
9 -15.3991 2.00000
10 -15.2504 2.00000
11 -14.9630 2.00000
12 -14.6967 2.00000
13 -14.2505 2.00000
14 -12.7037 2.00000
15 -10.7975 2.00000
16 -9.1898 2.00000
17 -8.0462 2.00000
18 -8.0439 2.00000
19 -8.0429 2.00000
20 -7.9823 2.00000
21 -7.8716 2.00000
22 -6.6722 2.00000
23 -6.0418 2.06680
24 -5.9453 2.01133
25 -5.9318 1.98087
26 -5.9251 1.96260
27 -5.9097 1.91324
28 -5.8815 1.79231
29 -5.8730 1.74826
30 -5.8676 1.71816
31 -5.8622 1.68708
32 -5.8496 1.60828
33 -5.8450 1.57739
34 -5.8323 1.48855
35 -5.8256 1.43959
36 -5.8215 1.40849
37 -5.8199 1.39671
38 -5.8075 1.29931
39 -5.8044 1.27402
40 -5.7989 1.22912
41 -5.7892 1.14883
42 -5.7810 1.08018
43 -5.7719 1.00289
44 -5.7698 0.98516
45 -5.7602 0.90399
46 -5.7584 0.88894
47 -5.7536 0.84925
48 -5.7383 0.72337
49 -5.7323 0.67498
50 -5.7237 0.60787
51 -5.7197 0.57703
52 -5.7132 0.52898
53 -5.7076 0.48837
54 -5.7023 0.45107
55 -5.7003 0.43765
56 -5.6963 0.41061
57 -5.6948 0.40038
58 -5.6916 0.38001
59 -5.6875 0.35353
60 -5.6844 0.33433
61 -5.6788 0.30114
62 -5.6712 0.25822
63 -5.6674 0.23736
64 -5.6626 0.21270
65 -5.6476 0.14288
66 -5.6109 0.01819
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.001 0.000 0.000
27.888 38.928 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 0.000 0.001 8.208 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.325 0.002 0.002
0.000 0.001 0.001 8.208 0.000 0.002 15.327 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.516 0.189 -0.022 -0.005 0.007 0.004 0.003 -0.001
0.189 0.025 0.007 -0.006 -0.004 0.001 0.000 -0.000
-0.022 0.007 0.484 -0.030 -0.029 0.029 -0.002 -0.001
-0.005 -0.006 -0.030 0.437 -0.005 -0.002 0.027 -0.001
0.007 -0.004 -0.029 -0.005 0.508 -0.001 -0.001 0.031
0.004 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.002 0.027 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -216.83071 -255.47086 -108.44446 -110.83804 -62.90931 -8.97570
Hartree 761.93963 743.12554 772.98914 -73.35473 -34.37536 -24.85508
E(xc) -295.61043 -295.88124 -294.92068 -0.44125 -0.20278 0.27003
Local -1423.09692 -1355.88228 -1540.99745 185.93462 105.95747 31.20184
n-local -19.83351 -13.18336 -15.16998 2.53161 1.91053 -3.56799
augment 11.47404 11.70056 11.46745 0.05878 -0.11064 0.48933
Kinetic 1163.35782 1147.85778 1152.79501 -0.71525 -8.44693 7.78900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.6937840 -11.8275552 -16.3746767 3.1757414 1.8229817 2.3514221
in kB -4.1086249 -3.8282507 -5.3000274 1.0278992 0.5900485 0.7610899
external PRESSURE = -4.4123010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.156E+01 -.753E+00 0.110E+02 -.157E+01 0.602E+00 -.112E+02 0.205E-01 0.214E+00 0.268E+00 0.714E-03 -.193E-02 -.365E-02
0.606E+01 -.130E+02 0.847E+02 -.619E+01 0.119E+02 -.777E+02 0.208E+00 0.101E+01 -.710E+01 -.110E-02 0.201E-02 0.634E-03
-.415E+01 0.268E+02 0.267E+01 0.445E+01 -.296E+02 -.250E+01 -.435E+00 0.345E+01 -.189E+00 0.377E-03 0.115E-02 -.957E-03
0.188E+02 -.176E+02 0.993E+01 -.291E+02 0.311E+02 -.152E+02 0.101E+02 -.134E+02 0.526E+01 0.265E-02 0.139E-03 0.548E-02
-.557E+01 -.241E+01 0.538E+01 0.574E+01 0.211E+01 -.518E+01 -.271E+00 0.477E+00 -.300E+00 0.130E-02 -.125E-02 -.867E-03
0.127E+02 -.288E+01 0.829E+01 -.179E+02 0.349E+01 -.186E+02 0.686E+01 -.853E+00 0.135E+02 0.708E-03 0.781E-03 -.231E-02
0.176E+02 -.173E+02 0.196E+02 -.308E+02 0.253E+02 -.294E+02 0.126E+02 -.763E+01 0.923E+01 -.236E-02 0.167E-02 -.430E-02
0.287E+01 -.264E+01 0.183E+02 -.111E+01 0.417E+01 -.309E+02 -.219E+01 -.192E+01 0.158E+02 0.817E-03 -.279E-02 0.147E-02
-.192E+02 0.319E+01 -.187E+01 0.343E+02 -.487E+01 -.671E+01 -.153E+02 0.174E+01 0.870E+01 -.183E-02 -.129E-02 0.256E-02
0.748E+01 0.108E+02 -.680E+02 -.756E+01 -.115E+02 0.731E+02 0.155E+00 0.728E+00 -.496E+01 -.143E-02 0.265E-02 -.168E-02
-.274E+02 -.347E+01 0.182E+02 0.297E+02 0.235E+01 -.196E+02 -.344E+01 0.151E+01 0.223E+01 -.189E-02 -.820E-02 -.105E-02
-.642E+01 0.331E+02 -.156E+02 0.670E+01 -.332E+02 0.155E+02 -.289E+00 0.232E+00 0.865E-01 -.566E-02 -.535E-02 0.491E-02
0.104E+01 0.677E+00 0.240E+01 -.127E+01 -.203E+00 -.151E+01 0.151E+00 -.455E+00 -.106E+01 -.248E-02 -.761E-02 -.410E-03
0.211E+01 -.164E+02 -.238E+02 -.227E+01 0.161E+02 0.235E+02 0.281E+00 0.517E+00 0.359E+00 0.125E-02 -.193E-02 0.153E-01
0.323E+02 -.300E+01 -.208E+02 -.365E+02 0.348E+01 0.231E+02 0.437E+01 -.533E+00 -.248E+01 0.309E-02 -.367E-03 -.124E-02
-.304E+01 -.383E+01 -.151E+01 0.290E+01 0.362E+01 0.152E+01 0.272E-02 0.176E-01 0.361E-02 0.669E-03 0.880E-03 0.645E-03
0.158E+01 0.192E+01 -.674E+00 -.162E+01 -.194E+01 0.674E+00 0.790E-02 0.107E-01 0.233E-01 0.971E-05 0.178E-03 -.503E-04
0.182E+01 -.666E+00 -.240E+01 -.184E+01 0.629E+00 0.235E+01 0.230E-01 -.438E-03 -.214E-01 0.155E-02 -.498E-05 0.673E-03
0.152E+02 -.125E+02 -.294E+01 -.154E+02 0.125E+02 0.306E+01 0.221E+01 -.189E+01 -.734E+00 0.195E-02 -.829E-02 -.146E-02
0.608E+01 -.631E+01 -.841E+01 -.528E+01 0.606E+01 0.756E+01 0.109E-01 0.590E-01 -.144E+00 -.216E-02 -.182E-02 0.234E-02
-.142E+01 -.452E+01 -.267E+01 0.142E+01 0.448E+01 0.267E+01 -.146E-01 0.139E-01 -.802E-02 0.121E-03 0.620E-03 0.966E-03
0.563E+01 0.410E+01 -.288E+02 -.562E+01 -.407E+01 0.286E+02 0.391E+00 0.346E+00 -.291E+01 0.119E-02 0.634E-04 -.744E-02
-.116E+02 -.188E+01 0.545E+01 0.119E+02 0.169E+01 -.551E+01 -.227E+01 0.138E+01 0.680E+00 0.389E-03 -.125E-01 -.605E-03
0.618E+01 0.305E+01 -.141E+01 -.599E+01 -.301E+01 0.139E+01 -.309E-01 -.152E-01 -.168E-01 -.164E-02 -.123E-02 0.513E-03
-.289E+02 0.161E+02 -.205E+02 0.336E+02 -.190E+02 0.241E+02 -.411E+01 0.260E+01 -.312E+01 0.477E-02 -.288E-02 0.278E-02
-.106E+02 -.349E+00 -.250E+02 0.101E+02 0.409E+00 0.240E+02 -.114E+01 0.133E+00 -.217E+01 -.128E-03 0.790E-03 -.293E-03
0.111E+02 0.107E+02 0.226E+02 -.191E+02 -.168E+02 -.309E+02 0.377E+01 0.295E+01 0.395E+01 -.123E-03 -.241E-02 -.249E-02
0.130E+01 0.341E+00 0.144E+01 -.129E+01 -.368E+00 -.142E+01 0.172E-02 -.889E-03 0.523E-02 -.629E-03 0.995E-03 -.925E-03
0.127E+01 -.190E-01 0.171E+01 -.128E+01 0.391E-01 -.170E+01 0.207E-02 0.123E-01 0.107E-01 0.117E-02 -.621E-03 -.603E-03
0.227E+00 0.157E+00 -.702E+00 -.229E+00 -.378E-01 0.827E+00 0.207E-01 0.277E-01 -.118E-01 0.160E-03 0.110E-03 -.117E-02
0.351E+01 -.849E-01 -.679E+00 -.341E+01 0.121E-02 0.554E+00 0.319E-01 0.448E-02 -.223E-01 0.444E-03 -.160E-03 -.799E-03
-.250E+01 -.605E+00 0.360E+01 0.256E+01 0.456E+00 -.340E+01 -.466E-02 -.103E-01 0.211E-01 0.138E-02 0.186E-02 0.631E-03
-.819E+00 -.466E+00 0.407E+01 0.847E+00 0.397E+00 -.391E+01 -.103E-01 0.319E-02 0.376E-01 -.223E-03 0.764E-03 -.100E-02
0.212E+01 -.287E+01 -.759E+00 -.211E+01 0.287E+01 0.754E+00 -.339E-02 -.317E-02 -.763E-02 -.385E-03 0.306E-03 0.486E-03
-.228E+01 -.465E+01 0.368E+01 0.217E+01 0.469E+01 -.372E+01 -.217E-01 0.308E-02 -.642E-01 -.607E-03 0.245E-02 -.234E-02
-.369E+01 -.313E+01 -.172E+02 0.402E+01 0.283E+01 0.198E+02 0.147E-01 0.596E-01 -.176E+01 0.410E-03 -.148E-02 0.576E-03
-.145E+02 -.120E+02 0.241E+01 0.224E+02 0.183E+02 0.323E+01 -.384E+01 -.313E+01 -.190E+01 0.593E-03 -.125E-02 -.184E-02
-.215E+02 0.306E+02 -.112E+02 0.247E+02 -.348E+02 0.128E+02 -.309E+01 0.410E+01 -.163E+01 0.197E-02 -.198E-02 0.198E-02
-----------------------------------------------------------------------------------------------
-.473E+01 0.825E+01 -.296E+02 0.142E-13 -.142E-13 0.888E-13 0.475E+01 -.820E+01 0.296E+02 0.506E-02 -.479E-01 0.445E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006833 0.060328 0.093712
20.16877 2.53181 6.32691 0.080930 -0.032137 -0.039588
8.42544 2.18010 10.65349 -0.134832 0.674942 -0.021548
21.92864 7.83622 1.25978 -0.102833 0.169478 -0.043293
2.49873 15.32446 7.39777 -0.101107 0.168442 -0.105471
3.46122 11.90643 10.69023 1.629928 -0.249561 3.196323
15.03259 11.58276 9.37871 -0.610556 0.355831 -0.502123
0.75904 10.23755 5.54160 -0.428038 -0.389643 3.140691
11.67546 4.86527 3.09903 -0.225478 0.057001 0.129490
20.15042 2.26650 8.02906 0.076002 -0.034687 0.040148
16.45559 5.21838 12.65231 -1.107894 0.371808 0.859699
14.79865 2.45660 0.43275 -0.013341 0.096957 -0.029146
8.71816 8.17997 12.88052 -0.087273 0.010841 -0.166413
7.77248 10.75888 16.41886 0.115829 0.165774 -0.002816
10.67979 4.98682 3.66873 0.238493 -0.058853 -0.162111
9.91939 13.81659 1.06734 -0.130651 -0.187210 0.020742
6.07022 3.79862 2.14511 -0.033670 -0.008114 0.022046
3.41211 3.20221 10.79956 0.008032 -0.036847 -0.068326
7.73038 4.61027 10.81782 2.028579 -1.880841 -0.617587
14.56912 5.78886 14.18856 0.808601 -0.188029 -0.988319
16.71031 9.50816 14.68853 -0.014340 -0.025270 -0.013298
0.58255 10.07691 6.88587 0.401353 0.375414 -3.146604
8.43458 4.02451 10.60016 -1.955515 1.170854 0.613721
4.98768 7.57474 13.59895 0.162310 0.028270 -0.037034
15.82196 11.08540 9.97765 0.640684 -0.344687 0.454975
4.13361 11.83180 11.97023 -1.678882 0.194261 -3.181172
12.12113 7.03248 11.47103 -4.191886 -3.173594 -4.363903
15.07729 15.20699 6.65420 0.017115 -0.027384 0.026142
17.89404 8.92418 6.54984 -0.006425 0.031641 0.024594
0.17397 6.59040 9.71382 0.018148 0.147053 0.111413
0.37921 9.57885 11.98657 0.127726 -0.079466 -0.148212
6.83632 13.77633 8.64646 0.058928 -0.157931 0.223954
2.29487 2.08418 3.66180 0.017453 -0.065049 0.189153
2.20958 12.68511 0.69492 -0.001814 -0.009351 -0.012614
8.25576 11.18187 10.61318 -0.132628 0.043016 -0.109110
12.54489 7.29381 12.85595 0.342320 -0.244245 0.849547
12.52124 7.34515 11.88375 4.074004 3.206041 3.736831
0.57807 6.97374 1.60473 0.103896 -0.135051 0.025507
-----------------------------------------------------------------------------------
total drift: 0.017773 0.002504 0.014547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53.6198752410 eV
energy without entropy= -52.1843439710 energy(sigma->0) = -53.14136482
d Force =-0.2228354E+00[-0.133E+01, 0.888E+00] d Energy =-0.2765696E+00 0.537E-01
d Force =-0.1375187E+02[-0.181E+02,-0.941E+01] d Ewald =-0.1295132E+02-0.801E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.747E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 42.8313
eigenvalue spectrum of G is257.1148257.1148 81.2540 16.1993 16.1993 6.3668 2.0292 1.0088 1.0088 1.2319
1.2319 0.5444 0.5444 0.3931 0.2284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2905068E+01 (-0.4565993E+02)
number of electron 87.9999980 magnetization
augmentation part 1.6955910 magnetization
free energy = -0.507147981840E+02 energy without entropy= -0.496040724746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4119757E+02 (-0.2582667E+02)
number of electron 87.9999992 magnetization
augmentation part 3.8012799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1963
0.1963
free energy = -0.919123684265E+02 energy without entropy= -0.919996574111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1663261E+02 (-0.4641270E+01)
number of electron 87.9999985 magnetization
augmentation part 0.0192831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1655
0.2531 0.0778
free energy = -0.752797549637E+02 energy without entropy= -0.750468880336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.8855559E+01 (-0.3878860E+01)
number of electron 87.9999944 magnetization
augmentation part 1.9430087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1562
0.2875 0.1123 0.0688
free energy = -0.664241960369E+02 energy without entropy= -0.664735740224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.6965740E+01 (-0.1256336E+01)
number of electron 87.9999973 magnetization
augmentation part 2.6429107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1343
0.2397 0.1619 0.0679 0.0679
free energy = -0.594584558335E+02 energy without entropy= -0.590033776740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2060755E+01 (-0.1104596E+01)
number of electron 87.9999937 magnetization
augmentation part 2.1205729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1168
0.2103 0.2103 0.0665 0.0665 0.0305
free energy = -0.573977004476E+02 energy without entropy= -0.569975570580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1835393E+01 (-0.3299749E+00)
number of electron 88.0000017 magnetization
augmentation part 2.1136618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1153
0.2370 0.2370 0.0815 0.0547 0.0547 0.0271
free energy = -0.555623071580E+02 energy without entropy= -0.547711053963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1052766E+01 (-0.2851242E+00)
number of electron 87.9999952 magnetization
augmentation part 1.7146533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1153
0.2461 0.2461 0.1103 0.0776 0.0776 0.0247 0.0247
free energy = -0.545095410754E+02 energy without entropy= -0.534367590524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8243535E-01 (-0.3155828E+00)
number of electron 87.9999941 magnetization
augmentation part 2.3708077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1150
0.2639 0.2639 0.1493 0.0795 0.0795 0.0402 0.0220 0.0220
free energy = -0.544271057227E+02 energy without entropy= -0.538227267584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.9175737E+00 (-0.1946478E+00)
number of electron 87.9999952 magnetization
augmentation part 2.6491161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1205
0.2985 0.2985 0.1796 0.1099 0.0556 0.0556 0.0402 0.0234 0.0234
free energy = -0.535095320174E+02 energy without entropy= -0.529476296490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4804051E+00 (-0.1844593E+00)
number of electron 87.9999955 magnetization
augmentation part 2.0470016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
0.3457 0.3457 0.1756 0.1283 0.0611 0.0611 0.0535 0.0300 0.0224 0.0224
free energy = -0.530291269176E+02 energy without entropy= -0.522712048968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8428429E+00 (-0.1576630E+00)
number of electron 87.9999955 magnetization
augmentation part 2.1510164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.3995 0.3995 0.1846 0.1846 0.0889 0.0629 0.0629 0.0357 0.0308 0.0227
0.0227
free energy = -0.521862839760E+02 energy without entropy= -0.510994503498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2831904E+00 (-0.1246319E+00)
number of electron 87.9999961 magnetization
augmentation part 1.8307585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1466
0.4811 0.4811 0.2149 0.2149 0.0968 0.0587 0.0587 0.0453 0.0348 0.0227
0.0227 0.0271
free energy = -0.519030936058E+02 energy without entropy= -0.505969220347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4841382E+00 (-0.1409343E+00)
number of electron 87.9999968 magnetization
augmentation part 1.3908910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1539
0.5320 0.5320 0.2200 0.2200 0.1469 0.0760 0.0647 0.0647 0.0428 0.0227
0.0227 0.0294 0.0273
free energy = -0.514189554513E+02 energy without entropy= -0.500600131829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3978742E+00 (-0.2410560E+00)
number of electron 87.9999981 magnetization
augmentation part 1.3012184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1451
0.5123 0.5123 0.2200 0.2200 0.1562 0.0750 0.0750 0.0582 0.0582 0.0411
0.0227 0.0227 0.0312 0.0270
free energy = -0.518168296626E+02 energy without entropy= -0.505990586641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3558310E+00 (-0.2553957E+00)
number of electron 87.9999978 magnetization
augmentation part 1.5503436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1415
0.4874 0.4874 0.2194 0.2194 0.1520 0.1520 0.0868 0.0607 0.0607 0.0549
0.0405 0.0227 0.0227 0.0298 0.0269
free energy = -0.514609986459E+02 energy without entropy= -0.501842110811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5247335E-01 (-0.1537499E+00)
number of electron 87.9999979 magnetization
augmentation part 1.5526528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1406
0.4792 0.4792 0.2275 0.2275 0.1838 0.1838 0.0873 0.0772 0.0612 0.0612
0.0440 0.0227 0.0227 0.0346 0.0303 0.0269
free energy = -0.515134719950E+02 energy without entropy= -0.501587165907E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6550385E-01 (-0.4869881E-01)
number of electron 87.9999981 magnetization
augmentation part 1.5997290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
0.4984 0.4984 0.1884 0.1884 0.2009 0.2009 0.1867 0.0845 0.0639 0.0639
0.0509 0.0413 0.0227 0.0227 0.0354 0.0296 0.0269
free energy = -0.514479681419E+02 energy without entropy= -0.500576046446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 19) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1050834E-01 (-0.6287180E-01)
number of electron 87.9999972 magnetization
augmentation part 1.8804513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1589
0.6314 0.6314 0.2273 0.2273 0.2576 0.1890 0.1890 0.0914 0.0635 0.0635
0.0647 0.0478 0.0426 0.0227 0.0227 0.0269 0.0297 0.0323
free energy = -0.514584764826E+02 energy without entropy= -0.501605940058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 20) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9342752E+00 (-0.2492460E+00)
number of electron 88.0000001 magnetization
augmentation part 0.9208704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1558
0.6362 0.6362 0.2460 0.2460 0.2502 0.1977 0.1977 0.0956 0.0741 0.0626
0.0626 0.0541 0.0415 0.0227 0.0227 0.0327 0.0302 0.0268 0.0247
free energy = -0.523927516571E+02 energy without entropy= -0.510846281890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4168211E+00 (-0.3098812E-01)
number of electron 87.9999995 magnetization
augmentation part 1.1830305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.6660 0.6660 0.2884 0.2884 0.2331 0.1963 0.1963 0.1135 0.0920 0.0610
0.0610 0.0565 0.0565 0.0227 0.0227 0.0414 0.0414 0.0270 0.0293 0.0318
free energy = -0.519759305536E+02 energy without entropy= -0.506353622023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8257364E-01 (-0.3503519E-01)
number of electron 87.9999998 magnetization
augmentation part 1.0853955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1593
0.6713 0.6713 0.3172 0.3172 0.2182 0.1760 0.1760 0.1355 0.1355 0.0893
0.0630 0.0630 0.0599 0.0458 0.0415 0.0227 0.0227 0.0328 0.0303 0.0271
0.0282
free energy = -0.520585041895E+02 energy without entropy= -0.507882569935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7663445E-01 (-0.1188085E-01)
number of electron 87.9999995 magnetization
augmentation part 1.0472828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1696
0.6799 0.6799 0.3855 0.3855 0.2649 0.1864 0.1864 0.1865 0.1865 0.0894
0.0627 0.0627 0.0654 0.0547 0.0470 0.0227 0.0227 0.0374 0.0374 0.0270
0.0313 0.0290
free energy = -0.519818697412E+02 energy without entropy= -0.506742514646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3267775E+00 (-0.3073973E-01)
number of electron 87.9999994 magnetization
augmentation part 1.2557376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1910
0.7914 0.7914 0.4756 0.4756 0.3153 0.2328 0.2328 0.1926 0.1926 0.1125
0.0912 0.0627 0.0627 0.0559 0.0559 0.0457 0.0227 0.0227 0.0395 0.0353
0.0270 0.0312 0.0290
free energy = -0.516550922304E+02 energy without entropy= -0.503341982946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6302290E+00 (-0.1498525E+00)
number of electron 87.9999999 magnetization
augmentation part 0.6843222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
0.9545 0.9545 0.4664 0.4664 0.4493 0.2788 0.2788 0.2030 0.2030 0.1253
0.0899 0.0627 0.0627 0.0641 0.0570 0.0227 0.0227 0.0483 0.0439 0.0391
0.0356 0.0270 0.0290 0.0312
free energy = -0.522853212293E+02 energy without entropy= -0.510012220777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.7614214E+00 (-0.1454809E+00)
number of electron 88.0000000 magnetization
augmentation part 1.2538329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
0.9425 0.9425 0.4856 0.4856 0.3947 0.3177 0.3177 0.2030 0.2030 0.1458
0.0937 0.0937 0.0627 0.0627 0.0609 0.0564 0.0227 0.0227 0.0484 0.0432
0.0395 0.0355 0.0270 0.0290 0.0312
free energy = -0.515238997817E+02 energy without entropy= -0.500511088975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8010377E-01 (-0.1015220E+00)
number of electron 87.9999987 magnetization
augmentation part 1.4237052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
1.0259 1.0259 0.5248 0.5248 0.3511 0.3511 0.2277 0.2277 0.2081 0.2081
0.1062 0.1062 0.0835 0.0627 0.0627 0.0608 0.0557 0.0227 0.0227 0.0482
0.0429 0.0394 0.0355 0.0270 0.0290 0.0312
free energy = -0.514437960148E+02 energy without entropy= -0.499517238103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2183074E-01 (-0.5203413E-01)
number of electron 87.9999978 magnetization
augmentation part 1.6413466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2182
1.3665 0.8344 0.5464 0.5464 0.3694 0.3694 0.2256 0.2256 0.2276 0.2276
0.1227 0.1227 0.0889 0.0782 0.0627 0.0627 0.0593 0.0565 0.0227 0.0227
0.0481 0.0429 0.0394 0.0355 0.0270 0.0290 0.0312
free energy = -0.514219652755E+02 energy without entropy= -0.499983331582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3138598E-01 (-0.2602680E-01)
number of electron 87.9999970 magnetization
augmentation part 1.7588244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2142
1.4165 0.7862 0.5521 0.5521 0.3723 0.3723 0.2263 0.2263 0.2258 0.2258
0.1321 0.1321 0.0853 0.0853 0.0627 0.0627 0.0651 0.0612 0.0556 0.0227
0.0227 0.0481 0.0429 0.0394 0.0355 0.0270 0.0290 0.0312
free energy = -0.513905792912E+02 energy without entropy= -0.500021018799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1100507E-01 (-0.1309748E-01)
number of electron 87.9999972 magnetization
augmentation part 1.7561411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
1.4156 0.7983 0.5516 0.5516 0.3719 0.3719 0.2267 0.2267 0.2259 0.2259
0.1317 0.1317 0.0857 0.0857 0.0190 0.0627 0.0627 0.0639 0.0611 0.0556
0.0481 0.0227 0.0227 0.0429 0.0394 0.0355 0.0270 0.0312 0.0290
free energy = -0.513795742234E+02 energy without entropy= -0.499461152245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1357039E-01 (-0.5548660E-02)
number of electron 87.9999975 magnetization
augmentation part 1.7471266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2082
1.4253 0.7542 0.5501 0.5501 0.3740 0.3740 0.2168 0.2168 0.2259 0.2259
0.1515 0.1515 0.1287 0.1287 0.0893 0.0830 0.0627 0.0627 0.0604 0.0604
0.0558 0.0227 0.0227 0.0481 0.0429 0.0394 0.0355 0.0270 0.0290 0.0312
free energy = -0.513660038323E+02 energy without entropy= -0.499010805318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6515065E-02 (-0.4377360E-02)
number of electron 87.9999975 magnetization
augmentation part 1.7551192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
1.5317 0.8440 0.6430 0.6430 0.4739 0.4739 0.3309 0.3309 0.2393 0.2393
0.2105 0.2105 0.1348 0.1283 0.0932 0.0837 0.0627 0.0627 0.0667 0.0602
0.0227 0.0227 0.0562 0.0548 0.0481 0.0429 0.0394 0.0270 0.0355 0.0290
0.0312
free energy = -0.513594887671E+02 energy without entropy= -0.498964397835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 33) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.3175783E-02 (-0.1653578E-01)
number of electron 87.9999976 magnetization
augmentation part 1.6263286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2375
1.5698 0.8785 0.7034 0.7034 0.4840 0.4840 0.3459 0.3459 0.2427 0.2427
0.2130 0.2130 0.1331 0.1301 0.0941 0.0857 0.0627 0.0627 0.0754 0.0227
0.0227 0.0597 0.0597 0.0557 0.0557 0.0481 0.0429 0.0394 0.0355 0.0270
0.0290 0.0312
free energy = -0.513626645506E+02 energy without entropy= -0.498762416271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1476703E-01 (-0.7678967E-02)
number of electron 87.9999973 magnetization
augmentation part 1.7060796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
1.5599 0.8645 0.7485 0.7485 0.4941 0.4941 0.3570 0.3570 0.2440 0.2440
0.2192 0.2192 0.1350 0.1350 0.1016 0.0954 0.0809 0.0627 0.0627 0.0227
0.0227 0.0666 0.0666 0.0599 0.0270 0.0290 0.0312 0.0355 0.0394 0.0429
0.0481 0.0561 0.0537
free energy = -0.513478975162E+02 energy without entropy= -0.498960421270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6712387E-02 (-0.4838677E-02)
number of electron 87.9999971 magnetization
augmentation part 1.8415511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.5533 0.8571 0.8061 0.8061 0.5042 0.5042 0.3657 0.3657 0.2447 0.2447
0.2258 0.2258 0.1292 0.1292 0.1240 0.1240 0.0937 0.0849 0.0627 0.0627
0.0227 0.0227 0.0712 0.0270 0.0290 0.0312 0.0355 0.0394 0.0429 0.0481
0.0608 0.0593 0.0561 0.0545
free energy = -0.513411851295E+02 energy without entropy= -0.499322633735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4035845E-02 (-0.4371811E-02)
number of electron 87.9999969 magnetization
augmentation part 1.9123286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2577
1.6759 0.9242 0.9242 0.8899 0.5384 0.5384 0.3903 0.3903 0.3203 0.3203
0.2425 0.2425 0.1978 0.1978 0.1395 0.1211 0.0948 0.0840 0.0627 0.0627
0.0227 0.0227 0.0738 0.0270 0.0290 0.0312 0.0355 0.0394 0.0429 0.0636
0.0603 0.0481 0.0557 0.0557 0.0535
free energy = -0.513452209749E+02 energy without entropy= -0.499689658864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1005402E-01 (-0.9430804E-02)
number of electron 87.9999974 magnetization
augmentation part 1.7303133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2640
1.8110 0.9564 0.9564 0.9297 0.5609 0.5609 0.4041 0.4041 0.3469 0.3469
0.2425 0.2425 0.2016 0.2016 0.1410 0.1165 0.1165 0.0937 0.0846 0.0627
0.0627 0.0732 0.0227 0.0227 0.0270 0.0290 0.0312 0.0633 0.0355 0.0394
0.0429 0.0600 0.0481 0.0561 0.0555 0.0533
free energy = -0.513552749987E+02 energy without entropy= -0.499238950137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2933697E-02 (-0.5042760E-02)
number of electron 87.9999976 magnetization
augmentation part 1.6576991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
1.8868 0.9738 0.9738 0.9323 0.5739 0.5739 0.4161 0.4161 0.3583 0.3583
0.2428 0.2428 0.2054 0.2054 0.1445 0.1335 0.1234 0.0941 0.0848 0.0627
0.0627 0.0227 0.0227 0.0740 0.0270 0.0290 0.0312 0.0355 0.0394 0.0661
0.0429 0.0627 0.0604 0.0481 0.0556 0.0550 0.0531
free energy = -0.513582086954E+02 energy without entropy= -0.498900537469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1429754E-01 (-0.2721880E-02)
number of electron 87.9999975 magnetization
augmentation part 1.7186750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
1.9655 0.9982 0.9982 0.9625 0.6196 0.6196 0.4599 0.4599 0.3698 0.3698
0.2438 0.2438 0.2162 0.2162 0.1806 0.1806 0.1321 0.1243 0.0944 0.0842
0.0627 0.0627 0.0227 0.0227 0.0736 0.0270 0.0290 0.0312 0.0355 0.0394
0.0429 0.0636 0.0481 0.0606 0.0582 0.0559 0.0552 0.0530
free energy = -0.513439111523E+02 energy without entropy= -0.498729846643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5086502E-03 (-0.4713457E-02)
number of electron 87.9999972 magnetization
augmentation part 1.8394552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
1.9575 0.9747 0.9747 0.9889 0.6797 0.6797 0.4798 0.4798 0.3763 0.3763
0.2445 0.2445 0.2435 0.2435 0.1936 0.1936 0.1375 0.1214 0.1214 0.0944
0.0842 0.0227 0.0227 0.0627 0.0627 0.0735 0.0270 0.0290 0.0312 0.0355
0.0394 0.0429 0.0636 0.0481 0.0605 0.0581 0.0559 0.0549 0.0529
free energy = -0.513444198025E+02 energy without entropy= -0.499308692656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 41) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2545356E-02 (-0.2514729E-02)
number of electron 87.9999972 magnetization
augmentation part 1.8797985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2866
2.0374 0.9639 0.9639 0.9813 0.8165 0.8165 0.4966 0.4966 0.3828 0.3828
0.3265 0.3265 0.2435 0.2435 0.2018 0.2018 0.1790 0.1310 0.1310 0.1195
0.0945 0.0841 0.0227 0.0227 0.0627 0.0627 0.0735 0.0270 0.0290 0.0312
0.0355 0.0394 0.0429 0.0636 0.0481 0.0605 0.0581 0.0559 0.0550 0.0530
free energy = -0.513418744468E+02 energy without entropy= -0.499394737185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 42) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4307496E-02 (-0.9434754E-03)
number of electron 87.9999972 magnetization
augmentation part 1.9220384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
2.0606 0.9855 0.9855 1.0504 0.9793 0.9793 0.5081 0.5081 0.3886 0.3886
0.3733 0.3733 0.2434 0.2434 0.2031 0.2031 0.2266 0.2110 0.1300 0.1300
0.1180 0.0945 0.0841 0.0627 0.0627 0.0227 0.0227 0.0735 0.0270 0.0290
0.0312 0.0355 0.0394 0.0429 0.0636 0.0481 0.0605 0.0581 0.0559 0.0550
0.0530
free energy = -0.513461819431E+02 energy without entropy= -0.499624235471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1210988E-02 (-0.5560883E-03)
number of electron 87.9999972 magnetization
augmentation part 1.8863658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
1.9941 1.1185 1.1185 1.0899 0.9838 0.9838 0.5117 0.5117 0.4232 0.4232
0.3897 0.3897 0.2436 0.2436 0.2651 0.2651 0.2015 0.2015 0.1806 0.1301
0.1301 0.1185 0.0945 0.0841 0.0627 0.0627 0.0227 0.0227 0.0735 0.0270
0.0290 0.0312 0.0355 0.0394 0.0429 0.0636 0.0481 0.0605 0.0581 0.0559
0.0550 0.0530
free energy = -0.513473929308E+02 energy without entropy= -0.499409472982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2898525E-02 (-0.9910692E-03)
number of electron 87.9999974 magnetization
augmentation part 1.8682165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
2.0455 1.1130 1.1130 0.9865 0.9865 0.8540 0.5869 0.5869 0.5025 0.5025
0.3849 0.3849 0.3230 0.3230 0.2436 0.2436 0.2024 0.2024 0.1886 0.1886
0.1300 0.1300 0.1184 0.0945 0.0841 0.0627 0.0627 0.0227 0.0227 0.0735
0.0270 0.0290 0.0312 0.0355 0.0394 0.0429 0.0636 0.0481 0.0605 0.0581
0.0559 0.0550 0.0530
free energy = -0.513444944059E+02 energy without entropy= -0.499208117634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 45) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3183833E-02 (-0.5227106E-03)
number of electron 87.9999974 magnetization
augmentation part 1.8759410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
2.2022 1.2117 1.2117 0.9885 0.9885 0.8565 0.8565 0.7385 0.5041 0.5041
0.3860 0.3860 0.3695 0.3695 0.2435 0.2435 0.2588 0.2225 0.2023 0.2023
0.1818 0.1300 0.1300 0.1185 0.0945 0.0841 0.0627 0.0627 0.0227 0.0227
0.0735 0.0270 0.0290 0.0312 0.0355 0.0394 0.0429 0.0636 0.0481 0.0605
0.0581 0.0559 0.0550 0.0530
free energy = -0.513476782390E+02 energy without entropy= -0.499314914902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 46) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1223471E-02 (-0.2676046E-03)
number of electron 87.9999974 magnetization
augmentation part 1.8974427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
1.9401 1.8388 1.8388 0.9036 0.9036 0.7021 0.7021 0.6141 0.6141 0.3635
0.3635 0.2718 0.2018 0.2018 0.2198 0.1446 0.1446 0.1310 0.1248 0.0903
0.0848 0.0125 0.0193 0.0236 0.0236 0.0238 0.0736 0.0308 0.0308 0.0490
0.0490 0.0338 0.0430 0.0651 0.0605 0.0605 0.0521 0.0546 0.0556 0.0566
free energy = -0.513464547676E+02 energy without entropy= -0.499374865366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5316207E-03 (-0.4942067E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9034793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.9693 1.9693 1.9759 0.9003 0.9003 0.7163 0.7163 0.6107 0.6107 0.4598
0.4598 0.3418 0.2990 0.2298 0.2298 0.1594 0.1594 0.1413 0.1307 0.1261
0.0922 0.0845 0.0125 0.0234 0.0234 0.0200 0.0737 0.0237 0.0290 0.0307
0.0338 0.0485 0.0485 0.0435 0.0650 0.0603 0.0603 0.0521 0.0546 0.0556
0.0564
free energy = -0.513459231468E+02 energy without entropy= -0.499344569865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8455443E-03 (-0.1173643E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9062964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3526
2.2143 1.9189 1.9189 0.8857 0.8857 0.7684 0.7684 0.5953 0.5953 0.5343
0.5343 0.3517 0.3517 0.2953 0.2093 0.2093 0.1932 0.1932 0.1423 0.1287
0.1254 0.0895 0.0805 0.0119 0.0239 0.0239 0.0191 0.0236 0.0736 0.0300
0.0300 0.0338 0.0502 0.0502 0.0430 0.0643 0.0604 0.0604 0.0526 0.0564
0.0564 0.0547
free energy = -0.513467686911E+02 energy without entropy= -0.499350907517E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 49) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7055027E-03 (-0.2615374E-03)
number of electron 87.9999975 magnetization
augmentation part 1.8980690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
2.2310 1.8949 1.8949 0.8998 0.8998 0.7980 0.7980 0.5736 0.5736 0.6045
0.6045 0.3948 0.3948 0.3216 0.2931 0.2435 0.2435 0.1268 0.1268 0.1348
0.1267 0.1267 0.0928 0.0828 0.0124 0.0232 0.0232 0.0207 0.0741 0.0242
0.0302 0.0302 0.0337 0.0416 0.0514 0.0514 0.0650 0.0606 0.0606 0.0525
0.0564 0.0564 0.0547
free energy = -0.513474741938E+02 energy without entropy= -0.499302072325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 50) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3376513E-03 (-0.6746190E-04)
number of electron 87.9999975 magnetization
augmentation part 1.8956039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3688
2.2941 1.8230 1.8230 0.8766 0.8766 0.9613 0.9613 0.6446 0.6446 0.6172
0.6172 0.4371 0.4371 0.3061 0.3061 0.3226 0.2816 0.2816 0.2484 0.1323
0.1244 0.1244 0.1216 0.0875 0.0123 0.0238 0.0238 0.0190 0.0232 0.0742
0.0297 0.0297 0.0335 0.0414 0.0476 0.0476 0.0682 0.0630 0.0601 0.0601
0.0524 0.0546 0.0560 0.0560
free energy = -0.513471365425E+02 energy without entropy= -0.499281964038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 51) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1774396E-03 (-0.7589349E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8974691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.2834 1.6680 0.9738 0.9738 1.0604 0.6203 0.6203 0.5440 0.5440 0.5574
0.4956 0.3787 0.2998 0.2998 0.1644 0.1486 0.1020 0.1020 0.1276 0.1276
0.0878 0.0109 0.0127 0.0142 0.0196 0.0523 0.0523 0.0289 0.0312 0.0312
0.0330 0.0746 0.0713 0.0650 0.0596 0.0596 0.0511 0.0511 0.0542 0.0549
free energy = -0.513469591029E+02 energy without entropy= -0.499270596512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2296196E-03 (-0.1015353E-03)
number of electron 87.9999975 magnetization
augmentation part 1.8981348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3446
2.4752 1.4908 1.4908 1.2929 0.6643 0.6643 0.8005 0.8005 0.5604 0.5604
0.4379 0.3747 0.3521 0.2681 0.2681 0.1302 0.1302 0.1385 0.1385 0.1281
0.0868 0.0103 0.0125 0.0149 0.0197 0.0479 0.0479 0.0274 0.0306 0.0306
0.0322 0.0750 0.0677 0.0658 0.0658 0.0582 0.0582 0.0512 0.0512 0.0550
0.0541
free energy = -0.513471887224E+02 energy without entropy= -0.499283994549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 53) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4142585E-03 (-0.6792553E-04)
number of electron 87.9999975 magnetization
augmentation part 1.8957076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
2.5147 1.4286 1.4286 1.3125 0.6963 0.6963 0.7612 0.7612 0.6487 0.6487
0.4761 0.3710 0.3710 0.3659 0.3378 0.2214 0.0888 0.0888 0.1302 0.1302
0.1284 0.0879 0.0879 0.0097 0.0126 0.0184 0.0192 0.0312 0.0312 0.0286
0.0332 0.0332 0.0742 0.0445 0.0445 0.0658 0.0605 0.0605 0.0511 0.0534
0.0558 0.0547
free energy = -0.513476029809E+02 energy without entropy= -0.499267070547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.4345220E-04 (-0.2725670E-04)
number of electron 87.9999975 magnetization
augmentation part 1.8955677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
2.5695 1.6231 1.6231 1.5724 0.7419 0.7419 0.9081 0.9081 0.5800 0.5800
0.5140 0.3875 0.3875 0.3562 0.3385 0.2373 0.2373 0.2423 0.1264 0.1264
0.1275 0.0976 0.0976 0.0878 0.0106 0.0125 0.0125 0.0184 0.0730 0.0264
0.0284 0.0328 0.0328 0.0346 0.0659 0.0628 0.0622 0.0534 0.0534 0.0510
0.0553 0.0544 0.0534
free energy = -0.513475595287E+02 energy without entropy= -0.499261839228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2303133E-05 (-0.2610747E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8954726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4168
2.4621 2.3072 2.3072 1.5739 1.0888 1.0888 0.8065 0.8065 0.5568 0.5568
0.5589 0.5589 0.4654 0.3607 0.2747 0.2747 0.3396 0.3167 0.2215 0.1369
0.1274 0.1102 0.1102 0.0862 0.0746 0.0105 0.0132 0.0132 0.0173 0.0285
0.0295 0.0295 0.0339 0.0339 0.0440 0.0440 0.0685 0.0658 0.0603 0.0603
0.0509 0.0556 0.0546 0.0536
free energy = -0.513475572256E+02 energy without entropy= -0.499257834363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 56) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8165349E-04 (-0.4828548E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8954063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3269
1.7766 1.6054 1.6054 0.9043 0.7380 0.7322 0.7322 0.6697 0.6697 0.3984
0.3694 0.3694 0.3407 0.3142 0.2385 0.1752 0.1752 0.1302 0.1182 0.0918
0.0786 0.0786 0.0815 0.0114 0.0114 0.0121 0.0738 0.0201 0.0260 0.0260
0.0304 0.0357 0.0469 0.0469 0.0643 0.0617 0.0508 0.0543 0.0543 0.0555
free energy = -0.513476388791E+02 energy without entropy= -0.499254655640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 57) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1432052E-03 (-0.2007292E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8962013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
1.9775 1.6392 1.6392 0.8833 0.8833 0.7102 0.7102 0.6075 0.6075 0.4184
0.4184 0.3654 0.3654 0.3250 0.2705 0.2705 0.1815 0.1815 0.1294 0.1103
0.0874 0.0750 0.0750 0.0114 0.0114 0.0124 0.0741 0.0201 0.0478 0.0478
0.0255 0.0295 0.0295 0.0327 0.0640 0.0502 0.0502 0.0579 0.0579 0.0539
0.0547
free energy = -0.513477820843E+02 energy without entropy= -0.499259429066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3414458E-04 (-0.1565883E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8958033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3496
2.2174 1.6596 1.6596 1.0187 0.9102 0.6568 0.6568 0.6386 0.6133 0.5416
0.5416 0.3792 0.3792 0.3552 0.3552 0.3127 0.2528 0.1634 0.1634 0.1264
0.1070 0.0794 0.0794 0.0875 0.0115 0.0115 0.0116 0.0194 0.0259 0.0297
0.0297 0.0338 0.0321 0.0738 0.0500 0.0500 0.0642 0.0642 0.0569 0.0569
0.0542 0.0542
free energy = -0.513478162289E+02 energy without entropy= -0.499254017885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3510443E-04 (-0.1348510E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8960756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.5607 1.7180 1.7180 1.3849 0.9805 0.9805 0.7673 0.6269 0.6269 0.6069
0.5084 0.5084 0.3918 0.3918 0.3558 0.3558 0.3063 0.2522 0.1691 0.1691
0.1294 0.1075 0.0884 0.0731 0.0731 0.0113 0.0113 0.0123 0.0168 0.0742
0.0252 0.0290 0.0290 0.0320 0.0366 0.0492 0.0492 0.0642 0.0618 0.0518
0.0570 0.0537 0.0553
free energy = -0.513478513333E+02 energy without entropy= -0.499257430910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3515696E-04 (-0.1245297E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8961432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
2.7982 1.7326 1.6652 1.6652 1.0397 1.0397 0.7305 0.7305 0.6293 0.6016
0.6016 0.5752 0.4146 0.3654 0.3654 0.3517 0.3517 0.3221 0.2508 0.1500
0.1500 0.1252 0.1149 0.0883 0.0115 0.0115 0.0118 0.0157 0.0678 0.0678
0.0742 0.0254 0.0300 0.0300 0.0324 0.0354 0.0486 0.0486 0.0642 0.0615
0.0513 0.0565 0.0553 0.0539
free energy = -0.513478864903E+02 energy without entropy= -0.499256533384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 61) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1987133E-04 (-0.9850790E-05)
number of electron 87.9999974 magnetization
augmentation part 1.8960287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3564
1.9553 1.9553 1.4441 0.9566 0.9566 0.5404 0.5404 0.6949 0.6581 0.5836
0.5836 0.5665 0.3403 0.3403 0.3271 0.2304 0.1602 0.1602 0.1664 0.1289
0.1047 0.0909 0.0117 0.0117 0.0124 0.0171 0.0253 0.0253 0.0330 0.0386
0.0479 0.0479 0.0734 0.0734 0.0637 0.0651 0.0535 0.0585 0.0558 0.0567
free energy = -0.513479063616E+02 energy without entropy= -0.499254592650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3326301E-04 (-0.2781659E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8958466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3775
2.9246 2.0496 1.0514 1.0514 0.8896 0.8896 0.8200 0.5565 0.5565 0.6182
0.5576 0.5576 0.3596 0.3451 0.3310 0.2556 0.2039 0.1596 0.1596 0.1294
0.1053 0.0892 0.0117 0.0117 0.0123 0.0180 0.0180 0.0257 0.0330 0.0740
0.0740 0.0370 0.0405 0.0519 0.0519 0.0668 0.0652 0.0535 0.0573 0.0573
0.0558
free energy = -0.513479396246E+02 energy without entropy= -0.499253465450E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 63) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2502561E-04 (-0.1817907E-04)
number of electron 87.9999974 magnetization
augmentation part 1.8958735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
2.9885 2.0478 1.0662 1.0662 1.0355 0.9081 0.9081 0.7479 0.6454 0.6454
0.4382 0.4382 0.3651 0.3651 0.3313 0.3313 0.2747 0.1552 0.1552 0.1273
0.1219 0.0863 0.0863 0.0118 0.0118 0.0125 0.0190 0.0190 0.0243 0.0328
0.0742 0.0720 0.0600 0.0600 0.0378 0.0650 0.0457 0.0468 0.0537 0.0572
0.0572 0.0560
free energy = -0.513479646502E+02 energy without entropy= -0.499251275371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6254786E-05 (-0.4512577E-05)
number of electron 87.9999974 magnetization
augmentation part 1.8958735 magnetization
free energy = -0.513479709050E+02 energy without entropy= -0.499251623943E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0575 2 -94.0196 3 -62.6556 4 -62.0751 5 -62.9104
6 -62.5946 7 -61.9841 8 -62.4114 9 -62.0871 10 -59.8105
11 -80.1535 12 -80.0275 13 -79.8884 14 -80.0026 15 -43.2758
16 -41.8836 17 -41.4750 18 -41.4713 19 -43.4674 20 -42.2434
21 -41.6567 22 -41.8192 23 -43.3302 24 -41.7205 25 -43.7143
26 -41.5654 27 -48.6867 28 -41.6406 29 -41.4570 30 -41.6304
31 -41.5627 32 -41.5660 33 -41.4746 34 -41.6048 35 -41.7411
36 -44.6892 37 -49.0858 38 -43.3678
E-fermi : -5.7806 XC(G=0): -2.0843 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7466 2.00000
2 -20.6615 2.00000
3 -20.6559 2.00000
4 -20.6222 2.00000
5 -16.5612 2.00000
6 -16.3488 2.00000
7 -16.3138 2.00000
8 -16.2835 2.00000
9 -15.6416 2.00000
10 -15.2863 2.00000
11 -15.0739 2.00000
12 -14.7915 2.00000
13 -14.2610 2.00000
14 -12.7092 2.00000
15 -11.1044 2.00000
16 -8.8122 2.00000
17 -8.0553 2.00000
18 -8.0525 2.00000
19 -8.0490 2.00000
20 -7.9439 2.00000
21 -7.7965 2.00000
22 -6.6567 2.00000
23 -6.0896 2.05123
24 -5.9529 2.00824
25 -5.9389 1.97555
26 -5.9266 1.93952
27 -5.9137 1.89422
28 -5.8991 1.83306
29 -5.8930 1.80443
30 -5.8757 1.71231
31 -5.8734 1.69905
32 -5.8647 1.64615
33 -5.8545 1.58009
34 -5.8430 1.50026
35 -5.8397 1.47638
36 -5.8339 1.43360
37 -5.8282 1.38981
38 -5.8167 1.29964
39 -5.8146 1.28316
40 -5.8048 1.20296
41 -5.7996 1.15931
42 -5.7910 1.08711
43 -5.7809 1.00215
44 -5.7775 0.97379
45 -5.7749 0.95128
46 -5.7703 0.91292
47 -5.7557 0.79093
48 -5.7415 0.67574
49 -5.7385 0.65182
50 -5.7311 0.59485
51 -5.7274 0.56637
52 -5.7193 0.50663
53 -5.7148 0.47494
54 -5.7119 0.45474
55 -5.7062 0.41552
56 -5.7051 0.40815
57 -5.7024 0.39067
58 -5.7019 0.38725
59 -5.6978 0.36125
60 -5.6944 0.34022
61 -5.6848 0.28279
62 -5.6826 0.27068
63 -5.6753 0.23100
64 -5.6701 0.20483
65 -5.6527 0.12594
66 -5.6312 0.04947
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.001 0.000 0.000
27.888 38.928 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.207 0.001 0.001
0.000 0.000 0.001 4.398 0.000 0.001 8.208 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.325 0.002 0.002
0.000 0.001 0.001 8.208 0.000 0.002 15.327 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.525 0.186 -0.024 -0.002 0.008 0.004 0.002 -0.001
0.186 0.024 0.008 -0.006 -0.004 0.001 0.000 -0.000
-0.024 0.008 0.487 -0.035 -0.032 0.029 -0.002 -0.001
-0.002 -0.006 -0.035 0.445 -0.002 -0.002 0.027 -0.000
0.008 -0.004 -0.032 -0.002 0.506 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.002 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -209.52957 -244.03138 -103.49358 -107.03462 -72.51658 -8.90735
Hartree 771.63823 749.54537 775.71579 -72.22206 -37.05167 -26.62115
E(xc) -296.52050 -296.68128 -296.06031 -0.46030 -0.19388 0.26434
Local -1439.85214 -1375.40686 -1543.64912 183.41604 116.83673 35.20708
n-local -21.98910 -15.05528 -12.17891 2.09470 0.78382 -3.53240
augment 11.34411 11.64556 11.74994 0.02283 -0.16805 0.40816
Kinetic 1171.67807 1154.33193 1151.96215 0.03943 -5.55363 7.29696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3246007 -9.7456412 -10.0477351 5.8560009 2.1367481 4.1156437
in kB -2.3707695 -3.1543930 -3.2521724 1.8954246 0.6916059 1.3321194
external PRESSURE = -2.9257783 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.187E+01 -.943E+00 0.106E+02 -.188E+01 0.790E+00 -.108E+02 0.109E-01 0.214E+00 0.211E+00 0.221E-02 -.863E-03 0.931E-03
0.571E+01 -.199E+02 0.102E+03 -.578E+01 0.177E+02 -.908E+02 0.147E+00 0.291E+01 -.147E+02 -.255E-02 0.129E-02 -.288E-02
-.404E+01 0.339E+02 0.245E+01 0.455E+01 -.388E+02 -.230E+01 -.718E+00 0.568E+01 -.136E+00 0.171E-02 0.195E-02 0.360E-03
0.184E+02 -.173E+02 0.100E+02 -.286E+02 0.307E+02 -.154E+02 0.101E+02 -.133E+02 0.540E+01 -.152E-02 0.316E-03 -.798E-03
-.475E+01 -.353E+01 0.609E+01 0.480E+01 0.330E+01 -.607E+01 -.101E+00 0.358E+00 -.315E-01 0.374E-03 0.593E-03 -.425E-03
0.114E+02 -.178E+01 0.541E+01 -.163E+02 0.216E+01 -.149E+02 0.666E+01 -.599E+00 0.128E+02 0.284E-03 -.160E-02 0.111E-02
0.174E+02 -.177E+02 0.200E+02 -.305E+02 0.261E+02 -.301E+02 0.123E+02 -.793E+01 0.941E+01 -.532E-03 -.962E-03 0.750E-03
0.319E+01 -.240E+01 0.171E+02 -.152E+01 0.385E+01 -.290E+02 -.213E+01 -.187E+01 0.153E+02 -.126E-02 -.473E-03 -.843E-03
-.192E+02 0.380E+01 -.219E+01 0.343E+02 -.562E+01 -.639E+01 -.153E+02 0.188E+01 0.872E+01 0.819E-03 -.525E-03 -.351E-03
0.680E+01 0.166E+02 -.806E+02 -.681E+01 -.176E+02 0.856E+02 0.443E-01 0.192E+00 -.110E+01 -.266E-02 0.645E-03 0.300E-02
-.282E+02 -.463E+01 0.189E+02 0.305E+02 0.348E+01 -.201E+02 -.332E+01 0.153E+01 0.203E+01 -.177E-02 0.532E-04 0.405E-03
-.568E+01 0.346E+02 -.170E+02 0.596E+01 -.347E+02 0.169E+02 -.298E+00 0.277E+00 0.648E-01 0.363E-03 0.193E-02 -.912E-03
0.365E+01 -.192E+01 0.148E+01 -.410E+01 0.253E+01 -.620E+00 0.448E+00 -.669E+00 -.993E+00 0.351E-02 -.935E-03 0.584E-03
0.232E+01 -.162E+02 -.220E+02 -.245E+01 0.159E+02 0.216E+02 0.221E+00 0.426E+00 0.376E+00 0.146E-02 -.102E-02 -.265E-02
0.322E+02 -.317E+01 -.208E+02 -.363E+02 0.368E+01 0.231E+02 0.435E+01 -.568E+00 -.248E+01 0.175E-02 -.365E-03 -.883E-03
-.272E+01 -.358E+01 -.132E+01 0.261E+01 0.340E+01 0.134E+01 0.420E-02 0.200E-01 0.322E-02 0.199E-03 -.748E-04 -.341E-04
0.166E+01 0.198E+01 -.670E+00 -.171E+01 -.200E+01 0.671E+00 0.732E-02 0.103E-01 0.233E-01 0.610E-03 0.314E-04 -.216E-03
0.163E+01 -.886E+00 -.252E+01 -.165E+01 0.833E+00 0.246E+01 0.239E-01 -.285E-02 -.236E-01 0.182E-03 0.412E-03 0.322E-03
0.154E+02 -.158E+02 -.321E+01 -.165E+02 0.167E+02 0.370E+01 0.223E+01 -.230E+01 -.820E+00 0.720E-03 0.182E-03 0.317E-03
0.607E+01 -.680E+01 -.771E+01 -.530E+01 0.653E+01 0.694E+01 0.706E-02 0.595E-01 -.136E+00 0.465E-03 -.277E-03 -.752E-03
-.143E+01 -.452E+01 -.259E+01 0.143E+01 0.448E+01 0.259E+01 -.144E-01 0.138E-01 -.873E-02 -.254E-03 -.273E-03 -.245E-03
0.552E+01 0.400E+01 -.269E+02 -.543E+01 -.390E+01 0.261E+02 0.344E+00 0.303E+00 -.253E+01 -.403E-03 -.188E-03 -.616E-03
-.105E+02 -.581E+01 0.609E+01 0.119E+02 0.516E+01 -.658E+01 -.232E+01 0.130E+01 0.818E+00 0.367E-03 0.438E-03 0.333E-03
0.600E+01 0.268E+01 -.130E+01 -.583E+01 -.265E+01 0.129E+01 -.327E-01 -.161E-01 -.175E-01 0.733E-03 -.545E-04 0.384E-04
-.283E+02 0.171E+02 -.212E+02 0.332E+02 -.203E+02 0.251E+02 -.409E+01 0.277E+01 -.326E+01 0.767E-04 -.497E-03 0.447E-03
-.103E+02 -.544E+00 -.233E+02 0.947E+01 0.623E+00 0.219E+02 -.997E+00 0.937E-01 -.182E+01 0.166E-02 -.421E-03 0.310E-02
0.154E+02 0.122E+02 0.213E+02 -.389E+02 -.274E+02 -.362E+02 0.688E+01 0.446E+01 0.454E+01 0.216E-03 0.155E-03 0.847E-03
0.132E+01 0.226E+00 0.161E+01 -.130E+01 -.258E+00 -.159E+01 -.934E-03 -.235E-02 0.492E-02 -.288E-03 0.198E-03 -.144E-03
0.125E+01 -.230E-01 0.169E+01 -.126E+01 0.428E-01 -.168E+01 0.119E-02 0.125E-01 0.107E-01 -.352E-03 -.167E-03 0.816E-04
0.138E+00 0.129E-01 -.771E+00 -.141E+00 0.839E-01 0.879E+00 0.216E-01 0.273E-01 -.105E-01 -.425E-03 0.131E-03 0.354E-03
0.345E+01 -.106E-01 -.747E+00 -.335E+01 -.507E-01 0.632E+00 0.321E-01 0.656E-02 -.218E-01 -.689E-03 -.414E-03 0.298E-03
-.270E+01 -.958E+00 0.345E+01 0.280E+01 0.692E+00 -.320E+01 -.386E-02 -.245E-01 0.230E-01 0.859E-03 0.248E-03 -.143E-03
-.692E+00 -.323E+00 0.376E+01 0.730E+00 0.278E+00 -.366E+01 -.816E-02 0.535E-02 0.310E-01 0.540E-04 0.409E-05 -.460E-03
0.198E+01 -.284E+01 -.747E+00 -.198E+01 0.284E+01 0.742E+00 -.347E-02 -.326E-02 -.636E-02 -.849E-04 -.130E-03 0.175E-03
-.231E+01 -.394E+01 0.285E+01 0.214E+01 0.413E+01 -.300E+01 -.270E-01 0.140E-01 -.704E-01 0.778E-03 -.466E-03 0.527E-03
-.512E+01 -.382E+01 -.167E+02 0.539E+01 0.363E+01 0.189E+02 -.707E-02 -.431E-01 -.126E+01 -.136E-03 -.147E-03 -.309E-03
-.200E+02 -.128E+02 0.338E+01 0.434E+02 0.281E+02 0.893E+01 -.687E+01 -.449E+01 -.264E+01 -.185E-03 -.230E-03 0.766E-03
-.214E+02 0.303E+02 -.114E+02 0.245E+02 -.343E+02 0.130E+02 -.304E+01 0.402E+01 -.165E+01 -.138E-03 -.147E-03 -.125E-03
-----------------------------------------------------------------------------------------------
-.452E+01 0.523E+01 -.259E+02 0.178E-13 -.711E-14 0.231E-13 0.452E+01 -.522E+01 0.260E+02 0.616E-02 -.166E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.003217 0.060194 0.073632
20.14271 2.59044 6.42522 0.074028 0.755468 -3.894879
8.41483 2.34922 10.67141 -0.210265 0.793594 0.012705
21.92634 7.83610 1.25304 -0.014064 0.053876 0.003463
2.58573 15.23421 7.47778 -0.045254 0.127487 -0.006248
3.39129 11.92391 10.62036 1.717125 -0.219486 3.272084
15.05033 11.61324 9.35616 -0.792834 0.503318 -0.666948
0.76476 10.26943 5.52546 -0.466927 -0.419902 3.401021
11.67410 4.86177 3.09780 -0.253767 0.062388 0.146553
20.13327 2.27745 7.98204 0.035101 -0.792803 3.888701
16.48739 5.15518 12.69775 -1.089206 0.373412 0.799772
14.81538 2.50858 0.38804 -0.011873 0.114628 -0.038934
8.84377 8.07814 12.89144 -0.001460 -0.060388 -0.132212
7.83057 10.68849 16.52745 0.094838 0.142329 0.004187
10.67898 4.99195 3.66942 0.267591 -0.062405 -0.180264
9.93964 13.84151 1.06722 -0.106674 -0.160548 0.022535
6.06735 3.79773 2.14564 -0.038594 -0.010648 0.023633
3.32902 3.18240 10.69122 0.002820 -0.055374 -0.089574
7.78454 4.55222 10.81708 1.044898 -1.441836 -0.330732
14.54662 5.77682 14.18037 0.779276 -0.207064 -0.914693
16.70984 9.50935 14.68882 -0.013664 -0.024033 -0.012460
0.57966 10.10112 6.92478 0.440239 0.408077 -3.407673
8.40142 3.94631 10.60348 -0.872869 0.652976 0.329045
5.01826 7.59089 13.59851 0.133461 0.018316 -0.029032
15.81033 11.09887 9.96264 0.821869 -0.485997 0.616113
4.11611 11.86052 11.95234 -1.786043 0.171888 -3.266035
12.07442 7.08597 11.57311 -16.680184 -10.766867 -10.368296
15.07943 15.16211 6.68948 0.017080 -0.034439 0.031186
17.89801 8.92434 6.54912 -0.007524 0.031854 0.024451
0.20639 6.53450 9.70911 0.018039 0.124003 0.097214
0.37068 9.58625 11.98927 0.135017 -0.055423 -0.137827
6.84829 13.69667 8.66298 0.098285 -0.290265 0.273696
2.30041 2.10102 3.62922 0.029260 -0.040021 0.128682
2.22319 12.68109 0.67886 -0.001677 -0.009382 -0.012104
8.21885 11.28041 10.55016 -0.192330 0.203643 -0.228780
12.48420 7.32390 12.85173 0.265456 -0.232912 0.912765
12.45563 7.33374 11.80911 16.591044 10.791844 9.676832
0.57913 6.97295 1.60911 0.016566 -0.019502 -0.021579
-----------------------------------------------------------------------------------
total drift: 0.006354 0.008667 0.021217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -51.3479709050 eV
energy without entropy= -49.9251623943 energy(sigma->0) = -50.87370140
d Force =-0.2372822E+01[-0.352E+01,-0.122E+01] d Energy =-0.2271904E+01-0.101E+00
d Force =-0.2373686E+02[-0.277E+02,-0.198E+02] d Ewald =-0.2369146E+02-0.454E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.523E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 51.2217
eigenvalue spectrum of G is304.6866304.6866 93.6027 39.6081 9.7235 4.3232 3.0904 3.0904 0.9181 0.3351
0.3351 1.2487 1.2487 0.7138 0.7138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1852048E+02 (-0.2520922E+03)
number of electron 87.9999978 magnetization
augmentation part 1.0501877 magnetization
free energy = -0.328274886797E+02 energy without entropy= -0.320240682886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1764419E+03 (-0.1048048E+03)
number of electron 87.9999970 magnetization
augmentation part 1.4398065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
0.3857
free energy = -0.209269398369E+03 energy without entropy= -0.209085920334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8871622E+02 (-0.2129256E+02)
number of electron 87.9999942 magnetization
augmentation part 3.5897131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3176
0.3176 0.3176
free energy = -0.120553179666E+03 energy without entropy= -0.120532313105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2318706E+02 (-0.1009844E+02)
number of electron 87.9999932 magnetization
augmentation part 3.6582898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2525
0.2856 0.2856 0.1862
free energy = -0.973661169943E+02 energy without entropy= -0.974129813633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1175951E+02 (-0.2295602E+01)
number of electron 87.9999943 magnetization
augmentation part 2.1918800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
0.3191 0.3191 0.1864 0.0648
free energy = -0.856066064597E+02 energy without entropy= -0.858281401152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2798392E+01 (-0.2929658E+01)
number of electron 87.9999948 magnetization
augmentation part 2.4790331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
0.3605 0.3605 0.1760 0.0970 0.0508
free energy = -0.828082148228E+02 energy without entropy= -0.826055393407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.6570803E+01 (-0.3606101E+00)
number of electron 87.9999936 magnetization
augmentation part 2.9226128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
0.4180 0.4180 0.2343 0.0922 0.0922 0.0599
free energy = -0.762374115704E+02 energy without entropy= -0.755706384276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2434300E+01 (-0.1317071E+01)
number of electron 87.9999977 magnetization
augmentation part 2.3799477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2329
0.5300 0.5300 0.2180 0.1257 0.1257 0.0506 0.0506
free energy = -0.738031120261E+02 energy without entropy= -0.735705741916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.9787391E+01 (-0.9894620E+00)
number of electron 87.9999962 magnetization
augmentation part 2.3341815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.5333 0.5333 0.2118 0.1536 0.1536 0.0599 0.0493 0.0493
free energy = -0.640157206147E+02 energy without entropy= -0.636986967985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1596566E+01 (-0.4953023E+00)
number of electron 87.9999958 magnetization
augmentation part 2.2877657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2364
0.6264 0.6264 0.2434 0.1853 0.1853 0.0811 0.0811 0.0493 0.0493
free energy = -0.624191548912E+02 energy without entropy= -0.619697170482E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2232451E+01 (-0.7011424E+00)
number of electron 87.9999986 magnetization
augmentation part 1.5531333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2399
0.6811 0.6811 0.2529 0.2288 0.2288 0.0924 0.0924 0.0480 0.0480 0.0451
free energy = -0.601867040705E+02 energy without entropy= -0.598290313430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2598695E+01 (-0.7841129E+00)
number of electron 88.0000017 magnetization
augmentation part 1.7961644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2197
0.6710 0.6710 0.2648 0.2261 0.2261 0.0936 0.0936 0.0469 0.0469 0.0430
0.0338
free energy = -0.575880090086E+02 energy without entropy= -0.569877289072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.6111120E+00 (-0.3860293E+00)
number of electron 87.9999958 magnetization
augmentation part 2.4119935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
0.7271 0.7271 0.3247 0.2214 0.2214 0.1089 0.0838 0.0838 0.0511 0.0511
0.0557 0.0363
free energy = -0.569768969945E+02 energy without entropy= -0.560397823210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3302358E+00 (-0.2871325E+00)
number of electron 87.9999967 magnetization
augmentation part 1.7524816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2229
0.7740 0.7740 0.2724 0.2724 0.2488 0.1195 0.1195 0.0694 0.0694 0.0471
0.0471 0.0508 0.0331
free energy = -0.566466612354E+02 energy without entropy= -0.559210730706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1759865E+01 (-0.4274900E+00)
number of electron 88.0000022 magnetization
augmentation part 1.5370727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2192
0.7962 0.7962 0.2966 0.2966 0.2058 0.1586 0.1586 0.0759 0.0759 0.0480
0.0480 0.0488 0.0315 0.0315
free energy = -0.548867963056E+02 energy without entropy= -0.542505291606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.8918878E+00 (-0.2460961E+00)
number of electron 87.9999981 magnetization
augmentation part 1.9517047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2333
0.8732 0.8732 0.3765 0.3765 0.2047 0.2047 0.1732 0.0818 0.0818 0.0491
0.0491 0.0511 0.0398 0.0326 0.0326
free energy = -0.539949084696E+02 energy without entropy= -0.533101926938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6892996E+00 (-0.4101663E+00)
number of electron 87.9999960 magnetization
augmentation part 2.5840918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2377
0.9351 0.9351 0.4241 0.4241 0.2098 0.2098 0.1817 0.0856 0.0856 0.0634
0.0497 0.0497 0.0431 0.0431 0.0315 0.0315
free energy = -0.533056088814E+02 energy without entropy= -0.527980337203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9513734E+00 (-0.3511590E+00)
number of electron 88.0000001 magnetization
augmentation part 0.6760022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2165
0.8383 0.8383 0.3910 0.3910 0.2287 0.2287 0.1622 0.1040 0.1040 0.0728
0.0728 0.0486 0.0486 0.0476 0.0385 0.0326 0.0326
free energy = -0.542569822907E+02 energy without entropy= -0.536988026157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 19) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.4062832E+00 (-0.7526878E+00)
number of electron 87.9999941 magnetization
augmentation part 2.7068218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2099
0.8369 0.8369 0.3782 0.3782 0.2768 0.1915 0.1915 0.1227 0.1227 0.0786
0.0786 0.0491 0.0491 0.0460 0.0374 0.0374 0.0336 0.0336
free energy = -0.538506991103E+02 energy without entropy= -0.531111364840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 20) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2231648E+00 (-0.1287970E+00)
number of electron 87.9999949 magnetization
augmentation part 2.5957545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2253
0.9039 0.9039 0.4337 0.4337 0.2746 0.2746 0.2542 0.1388 0.1388 0.0833
0.0833 0.0642 0.0498 0.0498 0.0453 0.0453 0.0365 0.0335 0.0335
free energy = -0.540738639322E+02 energy without entropy= -0.532425933254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 21) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5734831E+00 (-0.7480241E-01)
number of electron 87.9999949 magnetization
augmentation part 2.5903736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2396
0.9953 0.9953 0.5268 0.5268 0.2974 0.2974 0.2386 0.1541 0.1541 0.0856
0.0856 0.0711 0.0711 0.0495 0.0495 0.0449 0.0449 0.0364 0.0336 0.0336
free energy = -0.546473470350E+02 energy without entropy= -0.540038178917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 22) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1059257E+01 (-0.2225275E+00)
number of electron 87.9999956 magnetization
augmentation part 2.1863094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
1.0746 1.0746 0.6499 0.6499 0.3225 0.3225 0.1981 0.1981 0.1449 0.1449
0.0825 0.0825 0.0674 0.0649 0.0496 0.0496 0.0449 0.0449 0.0364 0.0336
0.0336
free energy = -0.535880905171E+02 energy without entropy= -0.528562895931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1173374E+01 (-0.2058224E+00)
number of electron 87.9999937 magnetization
augmentation part 1.4804125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2516
1.0593 1.0593 0.6970 0.6970 0.3433 0.3433 0.2146 0.2146 0.1394 0.1394
0.0825 0.0825 0.0659 0.0659 0.0496 0.0496 0.0448 0.0448 0.0336 0.0336
0.0356 0.0387
free energy = -0.524147165978E+02 energy without entropy= -0.513918722943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9195797E+00 (-0.1715216E+00)
number of electron 87.9999991 magnetization
augmentation part 0.8831828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.0697 1.0697 0.7430 0.7430 0.3681 0.3681 0.2407 0.2407 0.1339 0.1339
0.0839 0.0839 0.0723 0.0723 0.0596 0.0596 0.0496 0.0496 0.0453 0.0453
0.0361 0.0336 0.0336
free energy = -0.533342962921E+02 energy without entropy= -0.524113860131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1274915E+01 (-0.1536857E+00)
number of electron 87.9999975 magnetization
augmentation part 1.4274767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2536
1.0923 1.0923 0.7910 0.7910 0.3689 0.3689 0.2470 0.2470 0.1321 0.1321
0.0971 0.0971 0.0799 0.0799 0.0658 0.0658 0.0496 0.0496 0.0453 0.0453
0.0456 0.0361 0.0336 0.0336
free energy = -0.520593809852E+02 energy without entropy= -0.510377964930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4196659E-01 (-0.7848439E-01)
number of electron 87.9999994 magnetization
augmentation part 0.9485828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2466
1.1034 1.1034 0.7819 0.7819 0.3710 0.3710 0.2436 0.2436 0.1367 0.1367
0.1061 0.1061 0.0813 0.0813 0.0655 0.0655 0.0496 0.0496 0.0458 0.0458
0.0454 0.0454 0.0361 0.0336 0.0336
free energy = -0.521013475763E+02 energy without entropy= -0.508607047056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2722429E+00 (-0.2627930E-01)
number of electron 87.9999983 magnetization
augmentation part 1.2138490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
1.1040 1.1040 0.7813 0.7813 0.3726 0.3726 0.2418 0.2418 0.1367 0.1367
0.1048 0.1048 0.0811 0.0811 0.0638 0.0638 0.0545 0.0545 0.0496 0.0496
0.0453 0.0453 0.0336 0.0336 0.0360 0.0389
free energy = -0.518291046315E+02 energy without entropy= -0.505402864465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1261217E-01 (-0.1125252E-01)
number of electron 87.9999981 magnetization
augmentation part 1.2411563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2382
1.1142 1.1142 0.7847 0.7847 0.3687 0.3687 0.2421 0.2421 0.1534 0.1534
0.1353 0.1353 0.0875 0.0875 0.0774 0.0774 0.0628 0.0628 0.0496 0.0496
0.0453 0.0453 0.0336 0.0336 0.0361 0.0433 0.0433
free energy = -0.518417168038E+02 energy without entropy= -0.505545848991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7878318E-01 (-0.3728849E-01)
number of electron 87.9999987 magnetization
augmentation part 1.3891451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
1.2290 1.2290 0.7469 0.7469 0.3703 0.3703 0.3297 0.3297 0.2396 0.2396
0.1366 0.1366 0.1173 0.1173 0.0825 0.0825 0.0710 0.0710 0.0496 0.0496
0.0584 0.0454 0.0454 0.0336 0.0336 0.0361 0.0467 0.0467
free energy = -0.517629336191E+02 energy without entropy= -0.504986634744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8772625E+00 (-0.2932321E+00)
number of electron 87.9999973 magnetization
augmentation part 0.8745780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2689
1.3795 1.3795 0.7915 0.7915 0.5107 0.5107 0.3063 0.3063 0.2152 0.2152
0.1891 0.1395 0.1395 0.1002 0.0842 0.0842 0.0731 0.0731 0.0626 0.0626
0.0496 0.0496 0.0336 0.0336 0.0453 0.0453 0.0361 0.0456 0.0456
free energy = -0.526401961371E+02 energy without entropy= -0.513531424968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5501089E-01 (-0.1310198E+00)
number of electron 87.9999950 magnetization
augmentation part 1.2838082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
1.4575 1.4575 0.8336 0.8336 0.5211 0.5211 0.2971 0.2971 0.2183 0.2183
0.2017 0.1479 0.1479 0.1234 0.0867 0.0867 0.0773 0.0773 0.0668 0.0668
0.0609 0.0496 0.0496 0.0453 0.0453 0.0336 0.0336 0.0361 0.0462 0.0462
free energy = -0.526952070232E+02 energy without entropy= -0.515346148317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 32) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5127144E+00 (-0.8575947E-01)
number of electron 87.9999942 magnetization
augmentation part 1.1512418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
1.4699 1.4699 0.8588 0.8588 0.5046 0.5046 0.3089 0.3089 0.2211 0.2211
0.1731 0.1630 0.1630 0.1344 0.0957 0.0957 0.0811 0.0811 0.0718 0.0718
0.0496 0.0496 0.0588 0.0588 0.0336 0.0336 0.0453 0.0453 0.0361 0.0459
0.0459
free energy = -0.532079214349E+02 energy without entropy= -0.519673692139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1276239E+00 (-0.5871412E-01)
number of electron 87.9999960 magnetization
augmentation part 1.0993359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2724
1.5034 1.5034 0.8812 0.8812 0.4958 0.4958 0.3222 0.3222 0.2266 0.2266
0.2155 0.2155 0.1479 0.1304 0.1304 0.1213 0.0847 0.0847 0.0761 0.0761
0.0659 0.0619 0.0619 0.0496 0.0496 0.0453 0.0453 0.0336 0.0336 0.0361
0.0460 0.0460
free energy = -0.530802975037E+02 energy without entropy= -0.518968971606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 34) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5107216E+00 (-0.3423067E-01)
number of electron 87.9999956 magnetization
augmentation part 1.1079291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2798
1.5524 1.5524 0.9231 0.9231 0.4942 0.4942 0.3694 0.3694 0.2648 0.2648
0.2464 0.2464 0.1644 0.1411 0.1411 0.1231 0.0864 0.0864 0.0781 0.0781
0.0687 0.0496 0.0496 0.0607 0.0607 0.0598 0.0336 0.0336 0.0361 0.0453
0.0453 0.0460 0.0460
free energy = -0.525695758815E+02 energy without entropy= -0.513660210631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8051448E+00 (-0.4880753E-01)
number of electron 87.9999959 magnetization
augmentation part 1.3012768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
1.5604 1.5604 0.9295 0.9295 0.5189 0.5189 0.3759 0.3759 0.2516 0.2516
0.2551 0.2551 0.1762 0.1424 0.1424 0.1204 0.0871 0.0871 0.0787 0.0787
0.0699 0.0496 0.0496 0.0642 0.0575 0.0575 0.0580 0.0336 0.0336 0.0361
0.0453 0.0453 0.0460 0.0460
free energy = -0.517644311313E+02 energy without entropy= -0.503931243636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1767385E+00 (-0.4968390E-01)
number of electron 87.9999962 magnetization
augmentation part 1.3906318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
1.5579 1.5579 0.9360 0.9360 0.5597 0.5597 0.3668 0.3668 0.2737 0.2737
0.2448 0.2448 0.1722 0.1436 0.1436 0.1182 0.0876 0.0876 0.0791 0.0791
0.0737 0.0737 0.0686 0.0496 0.0496 0.0615 0.0615 0.0336 0.0336 0.0361
0.0453 0.0453 0.0559 0.0460 0.0460
free energy = -0.515876926136E+02 energy without entropy= -0.501692983782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 37) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1257182E+00 (-0.3588393E-01)
number of electron 87.9999960 magnetization
augmentation part 1.4496766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
1.5984 1.5984 0.9637 0.9637 0.6212 0.6212 0.3564 0.3564 0.3755 0.2990
0.2990 0.2160 0.2160 0.1853 0.1416 0.1416 0.1314 0.1314 0.0863 0.0863
0.0788 0.0788 0.0496 0.0496 0.0680 0.0660 0.0596 0.0596 0.0336 0.0336
0.0361 0.0453 0.0453 0.0460 0.0460 0.0494
free energy = -0.517134107829E+02 energy without entropy= -0.503943594078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1470418E+00 (-0.4184747E+00)
number of electron 87.9999999 magnetization
augmentation part 1.7129240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2774
1.5869 1.5869 0.9718 0.9718 0.6368 0.6368 0.3580 0.3580 0.3478 0.3013
0.3013 0.2178 0.2178 0.1815 0.1418 0.1418 0.1325 0.1325 0.0864 0.0864
0.0788 0.0788 0.0685 0.0655 0.0496 0.0496 0.0597 0.0597 0.0336 0.0336
0.0361 0.0453 0.0453 0.0460 0.0460 0.0501 0.0199
free energy = -0.518604525581E+02 energy without entropy= -0.506232177614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1064436E+00 (-0.2799114E-01)
number of electron 88.0000004 magnetization
augmentation part 1.6184569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
1.5871 1.5871 0.9721 0.9721 0.6370 0.6370 0.3576 0.3576 0.3519 0.3010
0.3010 0.2175 0.2175 0.1819 0.1419 0.1419 0.1327 0.1327 0.0187 0.0864
0.0864 0.0789 0.0789 0.0688 0.0496 0.0496 0.0652 0.0597 0.0597 0.0453
0.0453 0.0336 0.0336 0.0361 0.0460 0.0460 0.0507 0.0337
free energy = -0.517540089756E+02 energy without entropy= -0.504759749626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4031615E-01 (-0.2283147E-02)
number of electron 88.0000004 magnetization
augmentation part 1.6170277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.5728 1.5728 0.9805 0.9805 0.6586 0.6586 0.3598 0.3598 0.3312 0.2963
0.2963 0.2191 0.2191 0.1622 0.1430 0.1430 0.1361 0.1361 0.0755 0.0755
0.0863 0.0863 0.0788 0.0788 0.0693 0.0496 0.0496 0.0336 0.0336 0.0361
0.0453 0.0453 0.0649 0.0598 0.0598 0.0460 0.0460 0.0548 0.0457
free energy = -0.517136928213E+02 energy without entropy= -0.504359122240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 41) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.7127283E-01 (-0.2994263E-02)
number of electron 88.0000002 magnetization
augmentation part 1.5888238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2631
1.5732 1.5732 0.9799 0.9799 0.6594 0.6594 0.3604 0.3604 0.3272 0.2952
0.2952 0.2210 0.2210 0.1578 0.1431 0.1431 0.1370 0.1370 0.0984 0.0984
0.0863 0.0863 0.0788 0.0788 0.0697 0.0496 0.0496 0.0644 0.0601 0.0601
0.0336 0.0336 0.0453 0.0453 0.0549 0.0460 0.0460 0.0361 0.0432 0.0368
free energy = -0.516424199873E+02 energy without entropy= -0.503347407593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1222613E-01 (-0.1108131E-02)
number of electron 88.0000001 magnetization
augmentation part 1.6259637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
1.5747 1.5747 0.9788 0.9788 0.6639 0.6639 0.3563 0.3563 0.3207 0.2983
0.2983 0.2079 0.2230 0.2230 0.1505 0.1505 0.1576 0.1435 0.1435 0.1346
0.1346 0.0862 0.0862 0.0856 0.0787 0.0787 0.0496 0.0496 0.0668 0.0668
0.0336 0.0336 0.0361 0.0453 0.0453 0.0591 0.0591 0.0460 0.0460 0.0534
0.0475
free energy = -0.516546461170E+02 energy without entropy= -0.503790291985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 43) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5289809E-02 (-0.4642390E-03)
number of electron 88.0000000 magnetization
augmentation part 1.6296829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2667
1.5743 1.5743 0.9813 0.9813 0.6626 0.6626 0.3639 0.3639 0.3338 0.2920
0.2920 0.2677 0.2677 0.2255 0.2255 0.1540 0.1439 0.1439 0.1305 0.1305
0.1342 0.1342 0.0862 0.0862 0.0927 0.0787 0.0787 0.0669 0.0669 0.0496
0.0496 0.0336 0.0336 0.0592 0.0592 0.0361 0.0453 0.0453 0.0460 0.0460
0.0536 0.0473
free energy = -0.516599359263E+02 energy without entropy= -0.503832483045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2758926E-01 (-0.2489420E-02)
number of electron 87.9999994 magnetization
augmentation part 1.6903590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2774
1.5690 1.5690 1.0031 1.0031 0.7095 0.7095 0.4381 0.4381 0.3490 0.3490
0.3263 0.3263 0.2936 0.2454 0.2454 0.2033 0.2033 0.1465 0.1465 0.1377
0.1285 0.1285 0.1200 0.0862 0.0862 0.0786 0.0786 0.0496 0.0496 0.0684
0.0684 0.0667 0.0336 0.0336 0.0361 0.0453 0.0453 0.0592 0.0592 0.0460
0.0460 0.0541 0.0473
free energy = -0.516875251905E+02 energy without entropy= -0.504527001037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8662435E-01 (-0.1629301E-01)
number of electron 88.0000003 magnetization
augmentation part 1.6253458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2771
1.5678 1.5678 1.0007 1.0007 0.7005 0.7005 0.5141 0.5141 0.3453 0.3453
0.3501 0.3501 0.2611 0.2589 0.2589 0.2147 0.2147 0.1464 0.1464 0.1386
0.1259 0.1259 0.1178 0.0861 0.0861 0.0933 0.0786 0.0786 0.0496 0.0496
0.0336 0.0336 0.0361 0.0453 0.0453 0.0671 0.0671 0.0654 0.0592 0.0592
0.0460 0.0460 0.0539 0.0473
free energy = -0.516009008442E+02 energy without entropy= -0.503445213090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4362961E-01 (-0.1281718E-01)
number of electron 88.0000000 magnetization
augmentation part 1.6639887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2368
2.1765 0.9514 0.9514 0.4724 0.4724 0.4322 0.4322 0.3528 0.3528 0.1926
0.2196 0.2196 0.2115 0.2115 0.1549 0.1549 0.1415 0.0995 0.0995 0.1103
0.1055 0.0156 0.0423 0.0423 0.0232 0.0300 0.0409 0.0409 0.0724 0.0724
0.0387 0.0422 0.0575 0.0575 0.0518 0.0631 0.0631 0.0692 0.0661 0.0661
free energy = -0.515572712349E+02 energy without entropy= -0.503086253121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1741648E+00 (-0.9160095E-01)
number of electron 87.9999968 magnetization
augmentation part 2.2035357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
2.1786 1.0526 1.0526 0.4533 0.4533 0.4363 0.4363 0.3586 0.3586 0.3028
0.3028 0.1421 0.1421 0.1969 0.1969 0.1566 0.1566 0.1305 0.0982 0.0982
0.1113 0.1035 0.0178 0.0178 0.0328 0.0328 0.0267 0.0426 0.0426 0.0713
0.0713 0.0390 0.0422 0.0573 0.0573 0.0520 0.0688 0.0688 0.0635 0.0635
0.0681
free energy = -0.517314360082E+02 energy without entropy= -0.507026835429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1517378E+00 (-0.5491842E-01)
number of electron 87.9999986 magnetization
augmentation part 1.8641843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
2.1732 1.1150 1.1150 0.5121 0.5121 0.4510 0.4510 0.3542 0.3542 0.3073
0.3073 0.1520 0.1520 0.2026 0.2026 0.1671 0.1584 0.1584 0.1171 0.1171
0.1136 0.0931 0.0931 0.0133 0.0658 0.0658 0.0814 0.0271 0.0445 0.0445
0.0341 0.0341 0.0384 0.0384 0.0419 0.0539 0.0539 0.0616 0.0616 0.0673
0.0741 0.0717
free energy = -0.515796981926E+02 energy without entropy= -0.503453066604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8919544E-01 (-0.7693220E-01)
number of electron 87.9999978 magnetization
augmentation part 1.5903945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
2.1623 1.1132 1.1132 0.4790 0.4790 0.4548 0.4548 0.3623 0.3623 0.3002
0.3002 0.2972 0.2972 0.1197 0.1197 0.1729 0.1729 0.1505 0.1505 0.1182
0.1182 0.1197 0.1125 0.0881 0.0881 0.0134 0.0259 0.0259 0.0434 0.0434
0.0299 0.0730 0.0730 0.0709 0.0687 0.0687 0.0631 0.0631 0.0527 0.0527
0.0382 0.0430 0.0430
free energy = -0.516688936335E+02 energy without entropy= -0.503281148344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 50) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3580409E-01 (-0.7980384E-01)
number of electron 87.9999976 magnetization
augmentation part 1.9785663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
2.1818 1.0548 1.0548 0.6961 0.6961 0.5799 0.5799 0.3930 0.3930 0.3446
0.3446 0.2803 0.2803 0.2309 0.2309 0.1274 0.1274 0.1803 0.1803 0.1729
0.1175 0.1175 0.1144 0.0969 0.0969 0.0133 0.0657 0.0657 0.0257 0.0314
0.0314 0.0432 0.0432 0.0781 0.0727 0.0727 0.0413 0.0413 0.0458 0.0539
0.0539 0.0614 0.0614 0.0673
free energy = -0.516330895408E+02 energy without entropy= -0.504331476779E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 51) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5940125E-01 (-0.1844837E-01)
number of electron 87.9999966 magnetization
augmentation part 2.1312865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
1.9635 1.0337 1.0337 0.8050 0.8050 0.4329 0.4329 0.3279 0.3279 0.2569
0.2303 0.2303 0.1679 0.1679 0.1597 0.1597 0.1435 0.1135 0.0885 0.0885
0.0129 0.0949 0.0949 0.0283 0.0283 0.0329 0.0329 0.0301 0.0317 0.0388
0.0388 0.0500 0.0500 0.0629 0.0629 0.0751 0.0751 0.0644 0.0644 0.0680
free energy = -0.516924907891E+02 energy without entropy= -0.505460639333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6639836E-02 (-0.1744312E-01)
number of electron 87.9999956 magnetization
augmentation part 2.0994693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2581
1.9639 0.9887 0.9887 0.9285 0.9285 0.5718 0.3836 0.3836 0.3499 0.3499
0.2354 0.2354 0.1483 0.1483 0.1938 0.1938 0.1325 0.1325 0.0949 0.0949
0.1096 0.0975 0.0133 0.0809 0.0809 0.0606 0.0606 0.0716 0.0683 0.0630
0.0630 0.0508 0.0508 0.0263 0.0263 0.0283 0.0359 0.0359 0.0383 0.0383
0.0351
free energy = -0.516858509534E+02 energy without entropy= -0.504964300017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 53) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4334110E-01 (-0.1348663E-01)
number of electron 87.9999957 magnetization
augmentation part 2.1985458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2671
1.9523 1.0901 1.0901 0.8299 0.8299 0.8545 0.4032 0.4032 0.3712 0.3712
0.2505 0.2505 0.2271 0.2271 0.1515 0.1515 0.1567 0.1567 0.1239 0.1239
0.1081 0.1081 0.0126 0.0771 0.0771 0.0241 0.0241 0.0419 0.0419 0.0329
0.0329 0.0364 0.0364 0.0487 0.0487 0.0761 0.0582 0.0582 0.0686 0.0668
0.0668 0.0566
free energy = -0.517291920517E+02 energy without entropy= -0.506048366427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 54) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3232761E-01 (-0.8554034E-02)
number of electron 87.9999952 magnetization
augmentation part 2.1118365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2745
2.1745 1.1166 1.1166 0.7761 0.7761 0.8240 0.5340 0.5340 0.3644 0.3644
0.2789 0.2557 0.2557 0.2014 0.2014 0.1660 0.1660 0.1652 0.1652 0.1143
0.0185 0.0185 0.1041 0.1041 0.0655 0.0655 0.0805 0.0805 0.0253 0.0253
0.0797 0.0329 0.0329 0.0373 0.0373 0.0426 0.0426 0.0511 0.0511 0.0695
0.0680 0.0603 0.0603
free energy = -0.516968644456E+02 energy without entropy= -0.505133299433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8506604E-02 (-0.3649752E-02)
number of electron 87.9999951 magnetization
augmentation part 2.0509562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2704
2.2137 0.9868 0.9868 0.8232 0.6863 0.6863 0.6270 0.6270 0.2771 0.3971
0.3971 0.2692 0.2612 0.2612 0.1718 0.1718 0.1850 0.1850 0.1537 0.1537
0.0216 0.1334 0.1035 0.1035 0.0181 0.0831 0.0831 0.0262 0.0262 0.0331
0.0331 0.0561 0.0561 0.0388 0.0388 0.0393 0.0457 0.0457 0.0751 0.0751
0.0675 0.0576 0.0576 0.0609
free energy = -0.516883578413E+02 energy without entropy= -0.504685514400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 56) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1059768E-02 (-0.1698050E-02)
number of electron 87.9999952 magnetization
augmentation part 2.0886896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
2.1278 0.9541 0.9541 0.5389 0.5389 0.4146 0.4146 0.4341 0.4341 0.3488
0.1994 0.1994 0.2262 0.2262 0.1848 0.1690 0.1690 0.1460 0.1376 0.1219
0.0108 0.0108 0.0852 0.0852 0.0369 0.0369 0.0275 0.0329 0.0329 0.0685
0.0685 0.0774 0.0388 0.0443 0.0541 0.0541 0.0518 0.0658 0.0658 0.0666
free energy = -0.516894176092E+02 energy without entropy= -0.504858391096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 57) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6209291E-03 (-0.2546785E-02)
number of electron 87.9999952 magnetization
augmentation part 2.0424089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
2.1982 0.8201 0.8201 0.7079 0.7079 0.4364 0.4364 0.4384 0.4384 0.3450
0.3015 0.3015 0.2296 0.2296 0.1650 0.1650 0.1530 0.1318 0.1255 0.1255
0.1027 0.0095 0.0825 0.0825 0.0165 0.0368 0.0368 0.0210 0.0693 0.0693
0.0743 0.0650 0.0650 0.0570 0.0570 0.0483 0.0429 0.0429 0.0372 0.0340
0.0329
free energy = -0.516887966801E+02 energy without entropy= -0.504449866351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 58) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1674507E-02 (-0.3032546E-02)
number of electron 87.9999953 magnetization
augmentation part 2.0111774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
2.1966 0.8795 0.8795 0.7673 0.7673 0.5313 0.5313 0.4251 0.4251 0.3374
0.3374 0.2602 0.2602 0.2656 0.2656 0.1742 0.1742 0.1618 0.1246 0.1022
0.1022 0.0078 0.0866 0.0866 0.0125 0.0343 0.0343 0.0222 0.0791 0.0702
0.0702 0.0600 0.0600 0.0661 0.0661 0.0556 0.0482 0.0482 0.0324 0.0336
0.0369 0.0406
free energy = -0.516904711874E+02 energy without entropy= -0.504308874056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 59) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5829454E-02 (-0.3032560E-02)
number of electron 87.9999956 magnetization
augmentation part 2.0257921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2632
2.1969 0.8892 0.8892 0.8121 0.8121 0.5685 0.5685 0.3959 0.3959 0.2651
0.2651 0.3545 0.3140 0.3140 0.2770 0.1735 0.1735 0.1705 0.1453 0.1229
0.0091 0.0178 0.0178 0.0950 0.0950 0.0805 0.0805 0.0437 0.0437 0.0783
0.0271 0.0683 0.0683 0.0603 0.0603 0.0659 0.0607 0.0332 0.0368 0.0391
0.0391 0.0484 0.0436
free energy = -0.516963006415E+02 energy without entropy= -0.504350780877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 60) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9460039E-02 (-0.3169471E-02)
number of electron 87.9999956 magnetization
augmentation part 1.9735405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
2.1999 0.8834 0.8834 0.7763 0.7763 0.6029 0.6029 0.4290 0.4290 0.4784
0.4784 0.3043 0.3043 0.3217 0.3217 0.2360 0.1842 0.1842 0.1825 0.1532
0.1225 0.1086 0.1086 0.0109 0.0109 0.0868 0.0868 0.0245 0.0353 0.0353
0.0665 0.0665 0.0733 0.0594 0.0594 0.0689 0.0650 0.0603 0.0322 0.0322
0.0372 0.0400 0.0482 0.0455
free energy = -0.517057606805E+02 energy without entropy= -0.504094078967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 61) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7660245E-02 (-0.2299374E-02)
number of electron 87.9999956 magnetization
augmentation part 1.9772923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
2.1386 0.6032 0.6032 0.6744 0.6744 0.3490 0.3490 0.3855 0.3855 0.4019
0.4019 0.2584 0.2584 0.1710 0.1710 0.1715 0.1304 0.1304 0.0192 0.0192
0.0980 0.0980 0.0138 0.0138 0.0674 0.0674 0.0753 0.0753 0.0708 0.0663
0.0663 0.0571 0.0502 0.0502 0.0491 0.0314 0.0314 0.0325 0.0389 0.0362
free energy = -0.517134209254E+02 energy without entropy= -0.504178471466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 62) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4701202E-02 (-0.1450294E-02)
number of electron 87.9999957 magnetization
augmentation part 2.0291296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2449
2.1540 0.6244 0.6244 0.6627 0.6627 0.4855 0.4855 0.4571 0.4571 0.4498
0.3767 0.2513 0.2513 0.2489 0.1625 0.1625 0.1564 0.1564 0.1133 0.0962
0.0962 0.0743 0.0743 0.0175 0.0175 0.0126 0.0126 0.0679 0.0679 0.0282
0.0316 0.0316 0.0326 0.0373 0.0467 0.0467 0.0481 0.0687 0.0667 0.0644
0.0569
free energy = -0.517181221275E+02 energy without entropy= -0.504492432535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 63) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1079225E-01 (-0.8117279E-03)
number of electron 87.9999959 magnetization
augmentation part 2.0175124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
2.1539 0.9712 0.9712 0.6939 0.5323 0.5323 0.5991 0.3571 0.3571 0.4391
0.3506 0.3506 0.2554 0.2554 0.2428 0.2140 0.1737 0.1491 0.1385 0.0970
0.0970 0.0640 0.0640 0.0115 0.0115 0.0776 0.0776 0.0833 0.0196 0.0196
0.0688 0.0652 0.0652 0.0635 0.0546 0.0307 0.0307 0.0458 0.0443 0.0424
0.0331 0.0370
free energy = -0.517073298746E+02 energy without entropy= -0.504296886184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 64) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3050350E-02 (-0.4910998E-03)
number of electron 87.9999959 magnetization
augmentation part 1.9926157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2849
1.9899 1.5412 0.9432 0.9432 0.6216 0.6216 0.7022 0.4376 0.4376 0.4200
0.4200 0.3237 0.3084 0.2633 0.2633 0.2091 0.1674 0.1674 0.1421 0.1185
0.1071 0.1071 0.0917 0.0750 0.0750 0.0096 0.0096 0.0714 0.0714 0.0688
0.0629 0.0600 0.0600 0.0192 0.0248 0.0248 0.0479 0.0479 0.0420 0.0330
0.0330 0.0311 0.0358
free energy = -0.517103802244E+02 energy without entropy= -0.504186661846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 65) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4497383E-03 (-0.5111226E-03)
number of electron 87.9999960 magnetization
augmentation part 1.9188417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2817
2.1276 1.0893 1.0893 0.8587 0.6373 0.6373 0.4936 0.4936 0.5893 0.3973
0.3973 0.4163 0.3379 0.3152 0.2452 0.2452 0.1998 0.1998 0.1756 0.1457
0.1333 0.1038 0.1038 0.0105 0.0105 0.0761 0.0761 0.0203 0.0203 0.0365
0.0365 0.0312 0.0312 0.0362 0.0376 0.0482 0.0482 0.0697 0.0697 0.0501
0.0588 0.0588 0.0666 0.0687
free energy = -0.517108299627E+02 energy without entropy= -0.503840241855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 66) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7262197E-02 (-0.1347693E-03)
number of electron 87.9999961 magnetization
augmentation part 1.9435418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2361
1.6377 0.8874 0.8874 0.5581 0.5581 0.4762 0.4762 0.3930 0.3179 0.3179
0.3290 0.2335 0.2335 0.2160 0.1884 0.1884 0.1603 0.1603 0.1173 0.1173
0.0732 0.0732 0.0956 0.0891 0.0093 0.0093 0.0163 0.0751 0.0713 0.0646
0.0646 0.0220 0.0348 0.0348 0.0332 0.0332 0.0550 0.0414 0.0464 0.0464
free energy = -0.517180921593E+02 energy without entropy= -0.503984278305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 67) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3440190E-02 (-0.2944373E-03)
number of electron 87.9999963 magnetization
augmentation part 1.8948545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
1.8922 0.8946 0.8946 0.6467 0.6467 0.5083 0.5037 0.3966 0.3966 0.3955
0.3883 0.2328 0.2328 0.2279 0.2279 0.1681 0.1681 0.1750 0.1136 0.0927
0.0927 0.0988 0.0091 0.0091 0.0866 0.0866 0.0158 0.0833 0.0224 0.0342
0.0342 0.0311 0.0341 0.0386 0.0386 0.0472 0.0614 0.0614 0.0597 0.0701
0.0664
free energy = -0.517215323491E+02 energy without entropy= -0.503790669913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 68) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2361704E-02 (-0.1603950E-04)
number of electron 87.9999962 magnetization
augmentation part 1.9034072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
1.9158 0.8975 0.8975 0.7808 0.7808 0.5487 0.5277 0.4379 0.4379 0.4133
0.3994 0.2812 0.2377 0.2377 0.1942 0.1942 0.2178 0.1054 0.1054 0.1102
0.1102 0.1058 0.1058 0.0095 0.0095 0.0150 0.0781 0.0781 0.0727 0.0673
0.0673 0.0640 0.0640 0.0559 0.0227 0.0345 0.0345 0.0458 0.0321 0.0321
0.0379 0.0379
free energy = -0.517238940527E+02 energy without entropy= -0.503837469766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 69) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2303705E-04 ( 0.3361465E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9053478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
2.0207 1.0030 0.8157 0.8157 0.8356 0.6366 0.4660 0.4660 0.4703 0.4703
0.3719 0.2924 0.2924 0.2544 0.2109 0.2109 0.2080 0.1332 0.1332 0.1020
0.1020 0.1121 0.0963 0.0823 0.0823 0.0671 0.0671 0.0104 0.0104 0.0141
0.0702 0.0636 0.0636 0.0221 0.0355 0.0355 0.0315 0.0315 0.0376 0.0376
0.0446 0.0561 0.0552
free energy = -0.517238710157E+02 energy without entropy= -0.503850317992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 70) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2979910E-03 ( 0.2780424E-03)
number of electron 87.9999963 magnetization
augmentation part 1.9045894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2639
2.0262 1.0074 0.8439 0.8439 0.8252 0.6671 0.4696 0.4696 0.4599 0.4599
0.3592 0.2893 0.2893 0.2587 0.2108 0.2108 0.2079 0.0925 0.1208 0.1208
0.1335 0.1335 0.1137 0.0992 0.0789 0.0789 0.0103 0.0103 0.0175 0.0175
0.0626 0.0626 0.0640 0.0640 0.0682 0.0347 0.0347 0.0560 0.0544 0.0462
0.0310 0.0328 0.0382 0.0382
free energy = -0.517235730247E+02 energy without entropy= -0.503839083315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 71) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1267947E-04 ( 0.1920235E-03)
number of electron 87.9999963 magnetization
augmentation part 1.9038742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2217
1.3217 0.7478 0.7478 0.7468 0.6050 0.6050 0.4049 0.3459 0.3459 0.3407
0.2521 0.2521 0.2160 0.1932 0.0842 0.0842 0.1530 0.1530 0.1141 0.1141
0.1224 0.1224 0.0780 0.0780 0.0747 0.0747 0.0051 0.0179 0.0179 0.0655
0.0601 0.0238 0.0238 0.0310 0.0310 0.0501 0.0501 0.0442 0.0361 0.0342
free energy = -0.517235603452E+02 energy without entropy= -0.503830112083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 72) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6142310E-03 ( 0.1226747E-03)
number of electron 87.9999962 magnetization
augmentation part 1.8881650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2240
1.2041 0.9275 0.9275 0.6665 0.5511 0.5511 0.4645 0.2924 0.2924 0.3393
0.3393 0.3011 0.2716 0.1890 0.1662 0.1662 0.0857 0.0857 0.1215 0.1215
0.1208 0.1208 0.0911 0.0911 0.0058 0.0160 0.0160 0.0748 0.0748 0.0251
0.0251 0.0310 0.0310 0.0626 0.0626 0.0585 0.0501 0.0501 0.0443 0.0361
0.0329
free energy = -0.517241745762E+02 energy without entropy= -0.503783726895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 73) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1090101E-02 ( 0.4966336E-04)
number of electron 87.9999962 magnetization
augmentation part 1.9059625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
1.4207 1.4207 0.8894 0.6378 0.6378 0.6730 0.4578 0.3913 0.3782 0.3782
0.2953 0.2953 0.2916 0.2697 0.2072 0.1607 0.1607 0.1103 0.1103 0.1343
0.1343 0.1025 0.1025 0.1010 0.0881 0.0075 0.0132 0.0132 0.0252 0.0252
0.0300 0.0300 0.0730 0.0730 0.0652 0.0652 0.0326 0.0361 0.0456 0.0456
0.0591 0.0532
free energy = -0.517230844753E+02 energy without entropy= -0.503830458079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 74) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1596661E-04 ( 0.8077317E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9064830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
1.3952 1.3952 0.8214 0.8214 0.8886 0.6674 0.4817 0.4817 0.4219 0.3886
0.3049 0.3049 0.2457 0.2457 0.1934 0.1934 0.1845 0.1428 0.1428 0.0648
0.0648 0.1162 0.0922 0.0922 0.0841 0.0841 0.0070 0.0147 0.0147 0.0636
0.0636 0.0219 0.0219 0.0705 0.0683 0.0296 0.0296 0.0592 0.0527 0.0480
0.0318 0.0421 0.0385
free energy = -0.517231004419E+02 energy without entropy= -0.503829974256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 75) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3787845E-03 ( 0.6973800E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9069161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2839
2.3626 1.3562 0.9771 0.8751 0.7171 0.7171 0.6090 0.4707 0.4167 0.3762
0.3762 0.3224 0.2283 0.2283 0.2701 0.1224 0.1224 0.2035 0.1835 0.1530
0.1530 0.1201 0.0985 0.0985 0.0794 0.0794 0.0820 0.0820 0.0075 0.0136
0.0136 0.0234 0.0234 0.0712 0.0687 0.0316 0.0316 0.0333 0.0333 0.0592
0.0542 0.0542 0.0449 0.0449
free energy = -0.517234792264E+02 energy without entropy= -0.503828370741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 76) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1419936E-03 ( 0.1260684E-03)
number of electron 87.9999963 magnetization
augmentation part 1.9072855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2779
1.7367 1.7367 0.9265 0.8351 0.8351 0.5556 0.3398 0.3398 0.3820 0.3820
0.3230 0.2738 0.2738 0.2592 0.1658 0.1658 0.1761 0.1761 0.1057 0.1057
0.1168 0.0867 0.0867 0.0967 0.0077 0.0139 0.0139 0.0240 0.0240 0.0745
0.0320 0.0320 0.0672 0.0384 0.0393 0.0598 0.0590 0.0493 0.0493 0.0522
free energy = -0.517236212200E+02 energy without entropy= -0.503825674564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 77) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2442292E-03 ( 0.4185911E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9147251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
2.0611 1.6294 0.9301 0.8652 0.8652 0.5634 0.4921 0.4104 0.3395 0.3395
0.3231 0.3231 0.2613 0.2613 0.2121 0.1699 0.1699 0.1678 0.1110 0.1110
0.1154 0.0863 0.0863 0.0881 0.0881 0.0077 0.0140 0.0140 0.0245 0.0245
0.0813 0.0310 0.0310 0.0383 0.0383 0.0677 0.0497 0.0497 0.0583 0.0583
0.0519
free energy = -0.517238654493E+02 energy without entropy= -0.503859528739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 78) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1440392E-03 ( 0.7393692E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9163392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
2.4087 1.3103 1.0970 1.0970 0.9837 0.6181 0.4636 0.3602 0.3602 0.4080
0.3217 0.3217 0.2572 0.2572 0.2421 0.1709 0.1709 0.1837 0.1140 0.1140
0.1160 0.1160 0.0865 0.0865 0.0944 0.0074 0.0138 0.0138 0.0797 0.0242
0.0242 0.0319 0.0319 0.0368 0.0368 0.0673 0.0485 0.0485 0.0602 0.0586
0.0538 0.0526
free energy = -0.517237214100E+02 energy without entropy= -0.503837020642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 79) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1043708E-03 ( 0.9683427E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9112423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3011
2.4862 1.4338 1.0548 1.0548 0.9787 0.6934 0.4342 0.4342 0.4164 0.3654
0.3066 0.3066 0.3257 0.3257 0.2592 0.2201 0.1661 0.1661 0.1230 0.1230
0.1242 0.1242 0.0977 0.0714 0.0714 0.0858 0.0858 0.0074 0.0146 0.0146
0.0240 0.0240 0.0315 0.0343 0.0343 0.0685 0.0397 0.0484 0.0484 0.0521
0.0531 0.0582 0.0582
free energy = -0.517238257808E+02 energy without entropy= -0.503810463977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 80) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9615207E-04 ( 0.1457776E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9086073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
2.5357 1.6810 1.0758 0.9566 0.9566 0.7609 0.4497 0.4497 0.4509 0.3546
0.3546 0.4076 0.3265 0.3265 0.2838 0.2519 0.2519 0.1782 0.1782 0.1458
0.1073 0.1073 0.1108 0.0702 0.0702 0.0912 0.0081 0.0093 0.0186 0.0243
0.0243 0.0770 0.0311 0.0340 0.0340 0.0658 0.0658 0.0411 0.0474 0.0474
0.0511 0.0511 0.0594 0.0554
free energy = -0.517239219329E+02 energy without entropy= -0.503810492701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 81) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3404506E-04 ( 0.1557167E-04)
number of electron 87.9999963 magnetization
augmentation part 1.9098692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2555
2.0550 0.9323 0.6760 0.6760 0.6664 0.4577 0.4577 0.4079 0.4079 0.3773
0.3773 0.2978 0.2623 0.2623 0.2338 0.1333 0.1333 0.1546 0.1546 0.1317
0.0905 0.0905 0.0656 0.0656 0.0100 0.0123 0.0165 0.0165 0.0237 0.0694
0.0694 0.0694 0.0316 0.0362 0.0417 0.0417 0.0595 0.0492 0.0513 0.0557
free energy = -0.517239559780E+02 energy without entropy= -0.503812563935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 82) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6158497E-03 (-0.1143672E-03)
number of electron 87.9999963 magnetization
augmentation part 1.9468211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
1.9791 1.0674 0.7698 0.6607 0.6607 0.6453 0.6212 0.4213 0.3888 0.3235
0.3235 0.3050 0.3050 0.3077 0.2747 0.2341 0.1775 0.1346 0.1191 0.1191
0.0906 0.0906 0.0098 0.0120 0.0161 0.0193 0.0193 0.0675 0.0675 0.0763
0.0721 0.0721 0.0322 0.0355 0.0388 0.0388 0.0594 0.0477 0.0511 0.0554
0.0534
free energy = -0.517245718277E+02 energy without entropy= -0.503989457540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 83) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1006327E-02 (-0.1752866E-03)
number of electron 87.9999963 magnetization
augmentation part 1.9139555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
1.9865 1.0844 0.7738 0.6737 0.6737 0.6599 0.6173 0.4228 0.3291 0.3291
0.3781 0.3259 0.3259 0.3158 0.2614 0.2290 0.1878 0.1444 0.1444 0.1436
0.0944 0.0944 0.0923 0.0832 0.0667 0.0667 0.0104 0.0104 0.0190 0.0190
0.0171 0.0626 0.0626 0.0627 0.0325 0.0349 0.0394 0.0394 0.0410 0.0521
0.0521 0.0539
free energy = -0.517235655010E+02 energy without entropy= -0.503818496800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 84) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5650431E-03 (-0.9095194E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9123686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.4370 1.0855 1.0855 1.1617 0.6548 0.3738 0.3738 0.4332 0.4332 0.4444
0.4272 0.4272 0.3325 0.3325 0.2952 0.2667 0.2667 0.1835 0.1501 0.1501
0.1297 0.1005 0.1005 0.0093 0.0119 0.0154 0.0197 0.0197 0.0632 0.0632
0.0774 0.0774 0.0703 0.0321 0.0350 0.0392 0.0392 0.0409 0.0596 0.0596
0.0503 0.0528 0.0528
free energy = -0.517241305441E+02 energy without entropy= -0.503815810851E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 85) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4976814E-04 ( 0.2024649E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9118023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
1.4543 1.2002 1.1224 1.1224 0.7716 0.7716 0.6589 0.4817 0.4225 0.4225
0.3768 0.3768 0.3127 0.3127 0.2850 0.2850 0.2886 0.2530 0.1886 0.1420
0.1420 0.1301 0.0950 0.0602 0.0602 0.0853 0.0853 0.0100 0.0119 0.0167
0.0187 0.0187 0.0691 0.0344 0.0344 0.0333 0.0390 0.0413 0.0603 0.0603
0.0560 0.0512 0.0512 0.0527
free energy = -0.517241803122E+02 energy without entropy= -0.503815578122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 86) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9917082E-04 ( 0.5971965E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9125905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
1.0818 0.9346 0.9346 0.5790 0.5790 0.3419 0.3419 0.4126 0.4126 0.4105
0.3220 0.3220 0.3325 0.3325 0.2265 0.1724 0.1724 0.1233 0.1233 0.1240
0.1240 0.1054 0.0096 0.0131 0.0131 0.0180 0.0831 0.0482 0.0482 0.0333
0.0353 0.0397 0.0397 0.0699 0.0652 0.0626 0.0444 0.0514 0.0547 0.0539
free energy = -0.517242794831E+02 energy without entropy= -0.503819912430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1165592E-03 (-0.1885960E-06)
number of electron 87.9999963 magnetization
augmentation part 1.9156636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
1.2509 1.2509 0.8072 0.5520 0.5520 0.4154 0.4154 0.4088 0.4088 0.4078
0.3432 0.3432 0.3440 0.2859 0.2859 0.1892 0.1683 0.1683 0.1696 0.1270
0.1270 0.1030 0.0845 0.0098 0.0123 0.0137 0.0176 0.0445 0.0445 0.0714
0.0641 0.0641 0.0320 0.0358 0.0358 0.0407 0.0407 0.0443 0.0560 0.0537
0.0543
free energy = -0.517243960423E+02 energy without entropy= -0.503848878244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 88) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2202618E-04 ( 0.2043311E-06)
number of electron 87.9999963 magnetization
augmentation part 1.9122225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.2606 1.2606 0.8061 0.5866 0.5866 0.4775 0.4775 0.3988 0.3988 0.4105
0.3974 0.3423 0.3423 0.2957 0.2957 0.2562 0.2562 0.1884 0.1443 0.1214
0.1214 0.1150 0.0903 0.0903 0.0096 0.0138 0.0138 0.0178 0.0443 0.0443
0.0715 0.0316 0.0341 0.0341 0.0627 0.0627 0.0425 0.0425 0.0453 0.0545
0.0545 0.0542
free energy = -0.517244180685E+02 energy without entropy= -0.503822168210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 89) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.3817913E-04 ( 0.3577054E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9122013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
1.2124 1.0835 1.0835 0.8235 0.5540 0.4049 0.4049 0.4545 0.4545 0.4124
0.4014 0.3562 0.3562 0.3397 0.3397 0.2692 0.2521 0.2521 0.1529 0.1529
0.1342 0.1342 0.1089 0.0925 0.0096 0.0141 0.0141 0.0186 0.0580 0.0580
0.0744 0.0304 0.0304 0.0316 0.0341 0.0424 0.0424 0.0635 0.0635 0.0511
0.0571 0.0551 0.0538
free energy = -0.517244562476E+02 energy without entropy= -0.503824048733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1787007E-04 ( 0.3637138E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9116109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2642
1.0472 1.0472 1.0810 0.8140 0.5962 0.5962 0.6447 0.4754 0.4406 0.4406
0.4132 0.3544 0.3544 0.3549 0.3549 0.3386 0.2629 0.2455 0.2455 0.1561
0.1388 0.1388 0.1096 0.0949 0.0547 0.0547 0.0775 0.0098 0.0122 0.0148
0.0186 0.0722 0.0656 0.0656 0.0333 0.0333 0.0319 0.0333 0.0420 0.0420
0.0570 0.0570 0.0522 0.0522
free energy = -0.517244741177E+02 energy without entropy= -0.503821714607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 91) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1450104E-04 ( 0.3140305E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9113725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2266
1.1332 0.6724 0.6724 0.5845 0.4298 0.4298 0.4545 0.4459 0.4459 0.4037
0.3600 0.3600 0.3505 0.2689 0.2511 0.2511 0.2387 0.1484 0.1174 0.1174
0.0068 0.0909 0.0152 0.0152 0.0746 0.0746 0.0250 0.0698 0.0636 0.0312
0.0324 0.0431 0.0431 0.0403 0.0403 0.0582 0.0487 0.0518 0.0518 0.0530
free energy = -0.517244886187E+02 energy without entropy= -0.503820769428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 92) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8107586E-05 ( 0.3190418E-05)
number of electron 87.9999963 magnetization
augmentation part 1.9113725 magnetization
free energy = -0.517244967263E+02 energy without entropy= -0.503822878759E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0886 2 -93.8302 3 -62.4460 4 -62.1171 5 -62.9430
6 -62.6543 7 -61.9719 8 -62.2240 9 -62.1367 10 -59.6954
11 -80.2120 12 -80.0518 13 -79.9128 14 -79.9905 15 -43.2318
16 -41.8813 17 -41.5080 18 -41.4526 19 -45.4290 20 -42.3876
21 -41.6839 22 -42.4324 23 -45.7320 24 -41.7595 25 -44.0427
26 -41.4766 27 -47.5530 28 -41.6919 29 -41.4825 30 -41.6403
31 -41.5627 32 -41.7234 33 -41.4924 34 -41.6238 35 -41.8480
36 -43.9074 37 -47.5663 38 -43.3301
E-fermi : -5.8014 XC(G=0): -2.0700 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7939 2.00000
2 -20.6831 2.00000
3 -20.6666 2.00000
4 -20.6455 2.00000
5 -16.8805 2.00000
6 -16.7611 2.00000
7 -16.3331 2.00000
8 -16.2637 2.00000
9 -15.7781 2.00000
10 -15.6555 2.00000
11 -15.0273 2.00000
12 -14.6470 2.00000
13 -14.2553 2.00000
14 -12.7349 2.00000
15 -11.4729 2.00000
16 -8.5843 2.00000
17 -8.0863 2.00000
18 -8.0742 2.00000
19 -8.0692 2.00000
20 -8.0602 2.00000
21 -7.7138 2.00000
22 -6.8488 2.00000
23 -6.2108 2.01369
24 -5.9906 2.03715
25 -5.9794 2.01929
26 -5.9749 2.01073
27 -5.9306 1.87908
28 -5.9279 1.86825
29 -5.9246 1.85400
30 -5.9081 1.77574
31 -5.8878 1.66077
32 -5.8787 1.60315
33 -5.8753 1.58038
34 -5.8690 1.53742
35 -5.8591 1.46638
36 -5.8544 1.43196
37 -5.8485 1.38646
38 -5.8442 1.35310
39 -5.8425 1.34021
40 -5.8243 1.19213
41 -5.8206 1.16185
42 -5.8124 1.09315
43 -5.8059 1.03830
44 -5.7984 0.97475
45 -5.7963 0.95681
46 -5.7949 0.94487
47 -5.7798 0.81880
48 -5.7684 0.72461
49 -5.7582 0.64361
50 -5.7550 0.61899
51 -5.7487 0.57064
52 -5.7469 0.55743
53 -5.7308 0.44201
54 -5.7292 0.43067
55 -5.7286 0.42706
56 -5.7248 0.40147
57 -5.7234 0.39230
58 -5.7189 0.36318
59 -5.7181 0.35844
60 -5.7102 0.31021
61 -5.7051 0.28044
62 -5.6982 0.24268
63 -5.6847 0.17496
64 -5.6573 0.06638
65 -5.6527 0.05169
66 -5.5962 -0.05521
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.893 0.000 0.000 0.000 0.001 0.000 0.000
27.893 38.935 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.399 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.398 0.001 -0.000 8.207
0.001 0.001 8.207 0.001 0.001 15.327 0.002 0.002
0.000 0.000 0.001 8.209 -0.000 0.002 15.329 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.520 0.188 -0.029 0.006 0.006 0.005 0.001 -0.001
0.188 0.024 0.010 -0.007 -0.003 0.001 -0.000 -0.000
-0.029 0.010 0.487 -0.029 -0.037 0.029 -0.001 -0.001
0.006 -0.007 -0.029 0.436 0.005 -0.001 0.028 -0.000
0.006 -0.003 -0.037 0.005 0.505 -0.001 -0.000 0.031
0.005 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -212.78144 -238.66477 -83.46578 -102.60585 -84.59123 -18.95711
Hartree 772.12809 750.87702 793.10392 -60.26831 -40.98729 -22.32731
E(xc) -297.73427 -297.81543 -297.46967 -0.50377 -0.09483 0.18127
Local -1434.28740 -1385.12417 -1579.97397 162.53431 123.73992 30.27488
n-local -23.38298 -17.09661 -10.71042 2.66945 -0.46463 -2.57081
augment 10.93812 11.54901 11.95422 0.16796 -0.19958 0.62788
Kinetic 1176.05417 1162.94056 1156.06615 0.20620 -0.87605 10.48941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1594097 -7.4280866 -4.5892363 2.1999658 -3.4736985 -2.2817785
in kB -1.0226131 -2.4042650 -1.4854082 0.7120678 -1.1243396 -0.7385482
external PRESSURE = -1.6374287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.272E+01 -.956E+00 0.847E+01 -.274E+01 0.785E+00 -.852E+01 0.312E-01 0.244E+00 0.845E-01 -.140E-03 -.217E-02 0.136E-02
0.658E+01 -.225E+02 0.116E+03 -.647E+01 0.197E+02 -.103E+03 -.151E+00 0.456E+01 -.216E+02 0.408E-03 0.447E-03 -.733E-03
-.518E+01 0.449E+02 0.103E+01 0.651E+01 -.535E+02 -.855E+00 -.154E+01 0.820E+01 -.720E-01 -.186E-02 0.178E-02 -.935E-03
0.172E+02 -.175E+02 0.115E+02 -.272E+02 0.305E+02 -.172E+02 0.101E+02 -.131E+02 0.578E+01 0.164E-02 -.369E-03 0.761E-03
-.394E+01 -.389E+01 0.708E+01 0.385E+01 0.354E+01 -.763E+01 0.126E+00 0.534E+00 0.870E+00 0.390E-02 0.184E-02 -.523E-03
0.968E+01 0.122E+01 0.193E+01 -.144E+02 -.171E+01 -.106E+02 0.654E+01 0.546E+00 0.119E+02 0.522E-02 0.116E-03 0.451E-04
0.164E+02 -.198E+02 0.212E+02 -.286E+02 0.298E+02 -.326E+02 0.109E+02 -.893E+01 0.101E+02 -.211E-02 0.625E-03 -.252E-03
0.267E+01 -.930E+00 0.222E+02 -.134E+01 -.195E+00 -.364E+02 -.156E+01 0.129E+01 0.166E+02 0.261E-02 -.614E-03 -.123E-03
-.191E+02 0.585E+01 -.189E+01 0.339E+02 -.810E+01 -.674E+01 -.152E+02 0.235E+01 0.887E+01 -.375E-02 -.105E-02 0.140E-02
0.518E+01 0.207E+02 -.896E+02 -.509E+01 -.221E+02 0.962E+02 0.299E-01 -.366E+00 0.170E+01 0.651E-03 0.675E-03 -.201E-02
-.294E+02 -.499E+01 0.197E+02 0.323E+02 0.348E+01 -.215E+02 -.432E+01 0.203E+01 0.282E+01 -.888E-03 0.632E-03 -.277E-03
-.543E+01 0.357E+02 -.175E+02 0.570E+01 -.358E+02 0.174E+02 -.259E+00 0.260E+00 0.654E-01 -.498E-02 -.370E-02 0.508E-02
0.814E+01 -.717E+01 -.340E+00 -.840E+01 0.782E+01 0.115E+01 0.223E+00 -.733E+00 -.915E+00 -.263E-02 -.103E-02 -.225E-02
0.121E+01 -.161E+02 -.154E+02 -.124E+01 0.161E+02 0.150E+02 0.694E-01 0.837E-01 0.493E+00 -.356E-02 0.469E-04 -.352E-02
0.315E+02 -.359E+01 -.210E+02 -.354E+02 0.418E+01 0.232E+02 0.423E+01 -.685E+00 -.247E+01 -.939E-03 -.313E-03 0.350E-03
-.134E+01 -.291E+01 -.439E+00 0.130E+01 0.279E+01 0.472E+00 0.251E-02 0.257E-01 -.175E-02 -.914E-03 0.277E-03 -.314E-03
0.187E+01 0.225E+01 -.485E+00 -.192E+01 -.227E+01 0.488E+00 0.537E-02 0.828E-02 0.232E-01 0.486E-03 -.163E-03 0.277E-03
0.144E+01 -.187E+01 -.370E+01 -.149E+01 0.164E+01 0.346E+01 0.197E-01 -.229E-01 -.473E-01 0.113E-02 0.527E-03 -.523E-04
0.171E+02 -.237E+02 -.437E+01 -.228E+02 0.302E+02 0.684E+01 0.330E+01 -.419E+01 -.138E+01 -.149E-03 0.407E-03 -.599E-03
0.765E+01 -.777E+01 -.859E+01 -.656E+01 0.734E+01 0.764E+01 0.763E-01 0.260E-01 -.163E+00 -.270E-02 0.951E-03 0.157E-02
-.153E+01 -.458E+01 -.247E+01 0.153E+01 0.454E+01 0.246E+01 -.132E-01 0.122E-01 -.909E-02 -.308E-03 0.523E-03 0.252E-03
0.451E+01 -.235E+01 -.318E+02 -.464E+01 0.247E+01 0.332E+02 0.322E+00 -.295E+00 -.372E+01 0.450E-03 -.152E-03 0.151E-02
-.994E+01 -.848E+01 0.765E+01 0.160E+02 0.428E+01 -.103E+02 -.337E+01 0.228E+01 0.150E+01 -.478E-03 -.470E-04 -.436E-03
0.640E+01 0.151E+01 -.152E+01 -.618E+01 -.148E+01 0.150E+01 -.270E-01 -.151E-01 -.188E-01 0.156E-02 -.653E-04 -.363E-03
-.257E+02 0.200E+02 -.235E+02 0.309E+02 -.244E+02 0.285E+02 -.391E+01 0.337E+01 -.377E+01 0.111E-02 -.122E-02 0.149E-02
-.107E+02 -.155E+01 -.223E+02 0.971E+01 0.153E+01 0.206E+02 -.890E+00 -.334E-01 -.152E+01 0.169E-02 0.836E-04 0.929E-03
0.202E+02 0.654E+01 0.562E+01 -.475E+02 -.140E+02 -.377E+00 0.877E+01 0.245E+01 -.136E+01 -.213E-02 0.373E-03 0.132E-04
0.126E+01 0.897E-01 0.170E+01 -.124E+01 -.124E+00 -.167E+01 -.804E-03 -.672E-03 0.343E-02 -.316E-03 0.426E-03 -.290E-03
0.135E+01 -.124E+00 0.167E+01 -.135E+01 0.146E+00 -.166E+01 0.473E-02 0.132E-01 0.114E-01 -.138E-03 -.213E-03 -.149E-03
-.141E+00 -.540E+00 -.133E+01 0.125E+00 0.584E+00 0.139E+01 0.222E-01 0.276E-01 -.151E-01 0.787E-03 -.483E-03 -.410E-03
0.309E+01 0.155E+00 -.118E+01 -.298E+01 -.147E+00 0.108E+01 0.313E-01 0.124E-01 -.239E-01 0.549E-03 -.198E-03 -.152E-03
-.274E+01 -.107E+01 0.302E+01 0.292E+01 0.699E+00 -.269E+01 0.192E-02 -.411E-01 0.316E-01 0.207E-03 0.385E-03 0.160E-04
-.490E+00 0.350E+00 0.353E+01 0.538E+00 -.357E+00 -.349E+01 -.616E-02 0.105E-01 0.222E-01 0.110E-02 0.163E-03 -.567E-04
0.127E+01 -.260E+01 -.776E+00 -.128E+01 0.260E+01 0.772E+00 -.226E-02 -.347E-02 -.358E-02 0.110E-02 0.328E-03 0.139E-03
-.212E+01 -.327E+01 0.136E+01 0.189E+01 0.360E+01 -.163E+01 -.345E-01 0.264E-01 -.760E-01 -.268E-03 -.610E-03 0.284E-03
-.529E+01 -.456E+01 -.130E+02 0.551E+01 0.450E+01 0.139E+02 -.519E-01 -.919E-01 -.541E+00 -.214E-02 0.441E-03 -.287E-03
-.249E+02 -.736E+01 0.156E+02 0.519E+02 0.147E+02 -.221E+02 -.855E+01 -.231E+01 0.239E+01 -.209E-02 0.315E-03 -.450E-04
-.214E+02 0.297E+02 -.118E+02 0.243E+02 -.334E+02 0.135E+02 -.298E+01 0.390E+01 -.174E+01 0.192E-02 -.191E-02 0.912E-03
-----------------------------------------------------------------------------------------------
-.197E+01 -.139E+01 -.238E+02 0.142E-13 0.213E-13 0.675E-13 0.200E+01 0.139E+01 0.238E+02 -.596E-02 -.295E-02 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006248 0.071332 0.034598
20.09810 2.65124 6.54759 -0.038959 1.759493 -8.356172
8.39740 2.55144 10.70481 -0.210938 -0.386767 0.099617
21.92237 7.83143 1.23671 0.081103 -0.082372 0.051215
2.81411 15.57254 7.79264 0.035704 0.178689 0.316389
3.07344 11.99642 10.26176 1.801608 0.054556 3.225993
15.11337 11.66419 9.30467 -1.296585 1.070055 -1.285009
0.68069 9.95910 5.55243 -0.221700 0.162241 2.395425
11.66745 4.84851 3.09165 -0.402742 0.094588 0.236002
20.11020 2.34145 8.01059 0.119009 -1.761997 8.350760
16.44429 5.12135 12.75100 -1.415331 0.520086 1.050512
14.83023 2.49546 0.38681 -0.000508 0.106603 -0.043706
8.81024 7.98709 12.93668 -0.043023 -0.088160 -0.105115
8.35169 10.37028 17.25489 0.034111 0.060794 0.025700
10.67575 5.00861 3.67637 0.414027 -0.089073 -0.270581
9.98089 13.89455 1.06643 -0.042311 -0.091890 0.030507
6.06221 3.79564 2.14654 -0.048140 -0.015020 0.026750
3.37720 3.04856 10.58103 -0.028869 -0.245496 -0.295157
7.88909 4.43471 10.79931 -2.467326 2.332759 1.093948
14.62863 5.77889 14.12597 1.155594 -0.402267 -1.107476
16.70738 9.51030 14.68894 -0.014363 -0.023954 -0.011767
0.57443 10.05958 6.81575 0.183809 -0.185059 -2.389336
8.32517 3.91184 10.62172 2.646712 -1.922777 -1.153291
5.10760 7.63615 13.59176 0.193476 0.015650 -0.037280
15.76930 11.10008 9.93841 1.327065 -1.056023 1.230929
3.87497 12.03308 11.63244 -1.901057 -0.055242 -3.233607
11.98930 7.14961 11.70753 -18.469433 -5.055647 3.879147
15.08079 15.13491 6.71167 0.017394 -0.034931 0.032428
17.90767 8.92472 6.54798 0.002898 0.035519 0.024792
0.03998 6.46339 9.54128 0.006262 0.070279 0.046786
0.36206 9.61488 11.98865 0.136717 0.019880 -0.127921
6.85072 13.60132 8.66554 0.174527 -0.413842 0.360229
2.31021 2.12792 3.57228 0.043039 0.002797 0.057804
2.24910 12.67294 0.65371 -0.004382 -0.008658 -0.007908
8.16929 11.39702 10.48177 -0.264028 0.354464 -0.350394
12.46757 7.35948 12.93228 0.171858 -0.157662 0.406460
12.48492 7.28627 11.59996 18.401503 5.053392 -4.126718
0.57860 6.97360 1.62022 -0.082972 0.113662 -0.074552
-----------------------------------------------------------------------------------
total drift: 0.028442 0.003702 0.001632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -51.7244967263 eV
energy without entropy= -50.3822878759 energy(sigma->0) = -51.27709378
d Force = 0.5800433E-01[ 0.202E+01,-0.190E+01] d Energy = 0.3765258E+00-0.319E+00
d Force =-0.2240475E+02[-0.229E+02,-0.219E+02] d Ewald =-0.2214256E+02-0.262E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.477E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 79.2684
eigenvalue spectrum of G is816.8910207.2141 77.8222 57.3762 14.5190 4.7366 3.6652 1.7507 0.5617 0.2651
1.4134 0.4073 0.8191 0.8191 0.7651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2529609E+02 (-0.3361915E+03)
number of electron 88.0000036 magnetization
augmentation part 1.1008848 magnetization
free energy = -0.264283959250E+02 energy without entropy= -0.258084136829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1587191E+03 (-0.9145690E+02)
number of electron 87.9999987 magnetization
augmentation part 1.9077581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
0.3832
free energy = -0.185147501317E+03 energy without entropy= -0.185010507169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.5754371E+02 (-0.1499999E+02)
number of electron 88.0000085 magnetization
augmentation part 3.8884998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3152
0.3152 0.3152
free energy = -0.127603792200E+03 energy without entropy= -0.127538774769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3547181E+02 (-0.7906732E+01)
number of electron 88.0000079 magnetization
augmentation part 3.5592564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
0.2653 0.2653 0.2553
free energy = -0.921319828229E+02 energy without entropy= -0.920190476512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1421017E+02 (-0.2748380E+01)
number of electron 88.0000045 magnetization
augmentation part 2.8127071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
0.2761 0.2761 0.2356 0.1159
free energy = -0.779218098326E+02 energy without entropy= -0.778923385573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2103679E+01 (-0.1485157E+01)
number of electron 88.0000060 magnetization
augmentation part 2.1997255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2274
0.3678 0.3678 0.2015 0.1381 0.0617
free energy = -0.758181311611E+02 energy without entropy= -0.757773891622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.4205671E+01 (-0.1329773E+01)
number of electron 88.0000056 magnetization
augmentation part 2.3920800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2290
0.4533 0.4533 0.1602 0.1602 0.0951 0.0520
free energy = -0.716124604108E+02 energy without entropy= -0.714833593267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.5580035E+01 (-0.1774581E+01)
number of electron 88.0000079 magnetization
augmentation part 3.3372002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
0.5144 0.5144 0.1810 0.1810 0.1418 0.0572 0.0572
free energy = -0.660324251929E+02 energy without entropy= -0.657295741972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3318680E+01 (-0.1205008E+01)
number of electron 88.0000019 magnetization
augmentation part 1.8549470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
0.5420 0.5420 0.2195 0.2195 0.1150 0.0850 0.0435 0.0435
free energy = -0.627137452088E+02 energy without entropy= -0.627198625379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2689631E+01 (-0.5528885E+00)
number of electron 88.0000058 magnetization
augmentation part 2.8339969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2427
0.6601 0.6601 0.2523 0.1869 0.1869 0.0844 0.0671 0.0434 0.0434
free energy = -0.600241137599E+02 energy without entropy= -0.596571644252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1412653E+01 (-0.7848533E+00)
number of electron 88.0000043 magnetization
augmentation part 0.9383862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2516
0.7412 0.7412 0.3583 0.1925 0.1925 0.0955 0.0635 0.0503 0.0503 0.0305
free energy = -0.586114609996E+02 energy without entropy= -0.582248074847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2946318E+01 (-0.7945115E+00)
number of electron 87.9999996 magnetization
augmentation part 1.2810793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2456
0.7916 0.7916 0.2850 0.2850 0.1740 0.0945 0.0945 0.0552 0.0552 0.0373
0.0373
free energy = -0.556651428133E+02 energy without entropy= -0.551111822544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3742905E+01 (-0.3740541E+00)
number of electron 88.0000045 magnetization
augmentation part 1.3595544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
0.7920 0.7920 0.3392 0.3392 0.1490 0.1490 0.1220 0.0715 0.0502 0.0502
0.0405 0.0354
free energy = -0.519222381569E+02 energy without entropy= -0.511040126023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.8281247E+00 (-0.5200922E+00)
number of electron 88.0000054 magnetization
augmentation part 1.0626354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
0.7491 0.7491 0.3735 0.3735 0.1760 0.1760 0.0886 0.0886 0.0652 0.0494
0.0494 0.0435 0.0351
free energy = -0.527503628471E+02 energy without entropy= -0.520024049848E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.8478671E+00 (-0.1082745E+01)
number of electron 88.0000075 magnetization
augmentation part 2.9096153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.7778 0.7778 0.3473 0.3473 0.2209 0.2209 0.1019 0.1019 0.0700 0.0469
0.0469 0.0504 0.0504 0.0347
free energy = -0.535982299970E+02 energy without entropy= -0.532577862162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 16) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4975984E-01 (-0.1367163E+00)
number of electron 88.0000061 magnetization
augmentation part 2.8166498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
0.8117 0.8117 0.3377 0.3377 0.2935 0.1874 0.1073 0.1073 0.0854 0.0680
0.0584 0.0482 0.0482 0.0468 0.0348
free energy = -0.536479898358E+02 energy without entropy= -0.531728706982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6350745E+00 (-0.1503330E+00)
number of electron 88.0000044 magnetization
augmentation part 2.3278142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
0.8413 0.8413 0.4107 0.4107 0.2398 0.2398 0.1771 0.1079 0.1079 0.0710
0.0710 0.0492 0.0492 0.0473 0.0473 0.0347
free energy = -0.530129153141E+02 energy without entropy= -0.522204049357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 18) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5836057E+00 (-0.1598083E+00)
number of electron 88.0000057 magnetization
augmentation part 2.3356238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2664
1.0122 1.0122 0.5640 0.5640 0.2672 0.2672 0.1950 0.1087 0.1087 0.0762
0.0640 0.0640 0.0493 0.0493 0.0347 0.0461 0.0461
free energy = -0.524293095758E+02 energy without entropy= -0.515903789027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3961357E+00 (-0.4949532E+00)
number of electron 88.0000053 magnetization
augmentation part 2.5392769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
1.1508 1.1508 0.6243 0.6243 0.2721 0.2721 0.2135 0.1083 0.1083 0.1070
0.0833 0.0610 0.0610 0.0491 0.0491 0.0347 0.0456 0.0456
free energy = -0.520331738593E+02 energy without entropy= -0.513446632556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2317475E+01 (-0.9168325E+00)
number of electron 88.0000045 magnetization
augmentation part 1.8272882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2675
1.1258 1.1258 0.6401 0.6401 0.2682 0.2682 0.2258 0.1096 0.1096 0.1155
0.0827 0.0598 0.0598 0.0490 0.0490 0.0455 0.0455 0.0347 0.0280
free energy = -0.543506490317E+02 energy without entropy= -0.536344878840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1008120E+01 (-0.2397221E+00)
number of electron 88.0000023 magnetization
augmentation part 1.0991838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
1.1255 1.1255 0.6387 0.6387 0.2711 0.2711 0.2200 0.1087 0.1087 0.1160
0.0860 0.0595 0.0595 0.0490 0.0490 0.0347 0.0455 0.0455 0.0385 0.0385
free energy = -0.533425289356E+02 energy without entropy= -0.523329099315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1009408E+01 (-0.5566985E-01)
number of electron 88.0000033 magnetization
augmentation part 1.3536912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.1221 1.1221 0.6383 0.6383 0.2790 0.2790 0.2073 0.0806 0.0806 0.1039
0.1039 0.0979 0.0979 0.0611 0.0611 0.0490 0.0490 0.0457 0.0457 0.0347
0.0305
free energy = -0.523331210542E+02 energy without entropy= -0.512878749885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7202182E+00 (-0.3268159E-01)
number of electron 88.0000031 magnetization
augmentation part 1.3490823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2446
1.1241 1.1241 0.6290 0.6290 0.2877 0.2877 0.1986 0.1400 0.1400 0.1042
0.1042 0.0943 0.0943 0.0614 0.0614 0.0491 0.0491 0.0458 0.0458 0.0347
0.0379 0.0379
free energy = -0.516129028467E+02 energy without entropy= -0.504471098774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5434360E+00 (-0.9990385E-01)
number of electron 88.0000041 magnetization
augmentation part 1.9362679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2351
1.1254 1.1254 0.6311 0.6311 0.2872 0.2872 0.1984 0.1412 0.1412 0.1047
0.1047 0.0947 0.0947 0.0610 0.0610 0.0491 0.0491 0.0458 0.0458 0.0347
0.0366 0.0366 0.0200
free energy = -0.510694668530E+02 energy without entropy= -0.499654613867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 25) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5008205E-01 (-0.1776898E-01)
number of electron 88.0000039 magnetization
augmentation part 1.7883721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
1.1271 1.1271 0.6363 0.6363 0.2914 0.2914 0.1917 0.1446 0.1446 0.1022
0.1043 0.1043 0.0939 0.0939 0.0615 0.0615 0.0490 0.0490 0.0472 0.0472
0.0454 0.0454 0.0347 0.0338
free energy = -0.510193848030E+02 energy without entropy= -0.498321460279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1932354E-01 (-0.4488323E-02)
number of electron 88.0000040 magnetization
augmentation part 1.7971973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
1.1359 1.1359 0.6390 0.6390 0.2945 0.2945 0.1755 0.1888 0.1536 0.1536
0.1058 0.1058 0.0930 0.0930 0.0610 0.0610 0.0490 0.0490 0.0516 0.0516
0.0457 0.0457 0.0347 0.0308 0.0308
free energy = -0.510387083400E+02 energy without entropy= -0.498461462045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4414529E-01 (-0.7029399E-02)
number of electron 88.0000040 magnetization
augmentation part 1.8384680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2212
1.1381 1.1381 0.6366 0.6366 0.2952 0.2952 0.1555 0.1875 0.1502 0.1502
0.1054 0.1054 0.0936 0.0936 0.0444 0.0631 0.0631 0.0490 0.0490 0.0544
0.0544 0.0457 0.0457 0.0347 0.0338 0.0338
free energy = -0.510828536330E+02 energy without entropy= -0.499099514953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1362957E-01 (-0.1461773E-02)
number of electron 88.0000040 magnetization
augmentation part 1.8377124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
1.1710 1.1710 0.5902 0.5902 0.2259 0.2677 0.2677 0.2710 0.2710 0.2084
0.1237 0.1131 0.1131 0.0791 0.0791 0.0784 0.0624 0.0624 0.0490 0.0490
0.0519 0.0519 0.0458 0.0458 0.0347 0.0342 0.0342
free energy = -0.510964832008E+02 energy without entropy= -0.499206179067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3610593E+00 (-0.6292399E-01)
number of electron 88.0000041 magnetization
augmentation part 1.9236655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2253
1.1711 1.1711 0.5824 0.5824 0.3475 0.3475 0.2300 0.2460 0.2460 0.2035
0.1000 0.1000 0.1104 0.1051 0.1051 0.0725 0.0725 0.0666 0.0666 0.0490
0.0490 0.0538 0.0456 0.0456 0.0347 0.0367 0.0367 0.0313
free energy = -0.514575424761E+02 energy without entropy= -0.504417292308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8854922E-01 (-0.5940066E-01)
number of electron 88.0000042 magnetization
augmentation part 1.6796165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
1.2443 1.2443 0.6707 0.6707 0.5203 0.5203 0.2358 0.2567 0.2567 0.2064
0.1559 0.1559 0.1173 0.1173 0.0772 0.0772 0.0807 0.0807 0.0590 0.0590
0.0490 0.0490 0.0457 0.0457 0.0432 0.0432 0.0347 0.0347 0.0334
free energy = -0.515460916915E+02 energy without entropy= -0.504639371910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9909615E-01 (-0.5156486E+00)
number of electron 88.0000035 magnetization
augmentation part 2.0883536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2729
1.4666 1.4666 0.8621 0.8621 0.5339 0.5339 0.3119 0.2377 0.2346 0.2072
0.1674 0.1674 0.1210 0.1210 0.0849 0.0849 0.0796 0.0796 0.0640 0.0609
0.0609 0.0490 0.0490 0.0458 0.0458 0.0429 0.0429 0.0347 0.0344 0.0338
free energy = -0.514469955453E+02 energy without entropy= -0.504054608346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3459389E+00 (-0.2638646E+00)
number of electron 88.0000038 magnetization
augmentation part 2.0057755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
1.4838 1.4838 0.8844 0.8844 0.5403 0.5403 0.2378 0.2745 0.2745 0.1731
0.1731 0.1741 0.1282 0.1282 0.0933 0.0933 0.0791 0.0791 0.0802 0.0687
0.0596 0.0596 0.0490 0.0490 0.0457 0.0457 0.0429 0.0429 0.0347 0.0344
0.0337
free energy = -0.517929344721E+02 energy without entropy= -0.507184977176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4360067E+00 (-0.7886765E-01)
number of electron 88.0000045 magnetization
augmentation part 1.8200262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2676
1.4756 1.4756 0.8862 0.8862 0.5330 0.5330 0.3086 0.3086 0.2382 0.1833
0.1833 0.1667 0.1667 0.1270 0.1270 0.0887 0.0887 0.0790 0.0790 0.0707
0.0490 0.0490 0.0603 0.0603 0.0584 0.0458 0.0458 0.0428 0.0428 0.0347
0.0344 0.0338
free energy = -0.513569277834E+02 energy without entropy= -0.501678535668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5740103E+00 (-0.2715514E+00)
number of electron 88.0000041 magnetization
augmentation part 1.0096603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2629
1.4817 1.4817 0.8751 0.8751 0.5416 0.5416 0.3125 0.3125 0.2377 0.1909
0.1909 0.1638 0.1638 0.0975 0.1229 0.1229 0.0875 0.0875 0.0789 0.0789
0.0707 0.0603 0.0603 0.0601 0.0490 0.0490 0.0458 0.0458 0.0428 0.0428
0.0347 0.0344 0.0338
free energy = -0.519309381220E+02 energy without entropy= -0.508188512713E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2719453E-01 (-0.8994487E-02)
number of electron 88.0000041 magnetization
augmentation part 1.0159246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2588
1.4831 1.4831 0.8800 0.8800 0.5392 0.5392 0.3234 0.3234 0.2370 0.1404
0.1891 0.1891 0.1649 0.1649 0.1249 0.1249 0.0896 0.0896 0.0787 0.0787
0.0716 0.0608 0.0608 0.0490 0.0490 0.0593 0.0457 0.0457 0.0427 0.0427
0.0453 0.0347 0.0343 0.0338
free energy = -0.519037435930E+02 energy without entropy= -0.507959006825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9863607E-01 (-0.1363659E-01)
number of electron 88.0000045 magnetization
augmentation part 0.9363459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
1.4827 1.4827 0.8831 0.8831 0.5377 0.5377 0.3216 0.3216 0.2366 0.1582
0.1908 0.1908 0.1658 0.1658 0.1246 0.1246 0.0870 0.0870 0.0792 0.0792
0.0614 0.0614 0.0705 0.0602 0.0602 0.0603 0.0490 0.0490 0.0458 0.0458
0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.520023796594E+02 energy without entropy= -0.509251094484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 37) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2796588E-01 (-0.1364595E-01)
number of electron 88.0000043 magnetization
augmentation part 0.8695119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
1.4950 1.4950 0.8853 0.8853 0.5346 0.5346 0.2344 0.2845 0.2845 0.2018
0.2051 0.2051 0.2041 0.2041 0.1556 0.1556 0.1201 0.1201 0.0787 0.0787
0.0857 0.0857 0.0710 0.0490 0.0490 0.0601 0.0601 0.0586 0.0579 0.0458
0.0458 0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.520303455374E+02 energy without entropy= -0.509326347981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2869536E+00 (-0.1973624E-01)
number of electron 88.0000039 magnetization
augmentation part 0.9106017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2591
1.4987 1.4987 0.8824 0.8824 0.5517 0.5517 0.3117 0.3117 0.2879 0.2879
0.2272 0.2272 0.1866 0.1866 0.1594 0.1594 0.1193 0.1193 0.1238 0.0785
0.0785 0.0856 0.0856 0.0684 0.0490 0.0490 0.0597 0.0597 0.0595 0.0595
0.0458 0.0458 0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.517433919866E+02 energy without entropy= -0.505799079278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 39) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6180183E+00 (-0.4557483E-01)
number of electron 88.0000031 magnetization
augmentation part 0.7209814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2612
1.5052 1.5052 0.8804 0.8804 0.5416 0.5416 0.4159 0.4159 0.2986 0.2986
0.2307 0.2307 0.1996 0.1789 0.1789 0.1582 0.1582 0.1159 0.1159 0.0785
0.0785 0.0857 0.0857 0.0709 0.0490 0.0490 0.0648 0.0598 0.0598 0.0601
0.0551 0.0458 0.0458 0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.523614103016E+02 energy without entropy= -0.512169597461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4261889E+00 (-0.2556944E-01)
number of electron 88.0000030 magnetization
augmentation part 0.7708959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2615
1.5066 1.5066 0.8826 0.8826 0.5352 0.5352 0.4884 0.4884 0.2325 0.2325
0.2719 0.2719 0.2140 0.1924 0.1924 0.1508 0.1508 0.1414 0.1185 0.1185
0.0786 0.0786 0.0855 0.0855 0.0755 0.0490 0.0490 0.0666 0.0597 0.0597
0.0601 0.0581 0.0458 0.0458 0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.519352214314E+02 energy without entropy= -0.506925303428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 41) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5237261E+00 (-0.7290555E-01)
number of electron 88.0000026 magnetization
augmentation part 1.0190630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2712
1.7528 1.2972 0.8828 0.8828 0.6795 0.6795 0.4844 0.4844 0.3103 0.3103
0.2337 0.2337 0.2120 0.2120 0.2156 0.1999 0.1546 0.1546 0.1531 0.1172
0.1172 0.0785 0.0785 0.0856 0.0856 0.0724 0.0490 0.0490 0.0660 0.0597
0.0597 0.0599 0.0575 0.0458 0.0458 0.0428 0.0428 0.0347 0.0344 0.0338
free energy = -0.514114953038E+02 energy without entropy= -0.499991579273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 42) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6418860E+00 (-0.1080512E+00)
number of electron 88.0000030 magnetization
augmentation part 0.7994997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2765
1.8474 1.2471 0.9044 0.9044 0.7646 0.7646 0.4941 0.4941 0.3231 0.3231
0.2341 0.2341 0.2521 0.2521 0.1915 0.1915 0.1864 0.1560 0.1560 0.1166
0.1166 0.1014 0.0785 0.0785 0.0851 0.0851 0.0725 0.0490 0.0490 0.0663
0.0597 0.0597 0.0597 0.0578 0.0458 0.0458 0.0428 0.0428 0.0347 0.0344
0.0338
free energy = -0.520533812839E+02 energy without entropy= -0.508513583153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 43) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1970907E+00 (-0.1630232E-01)
number of electron 88.0000028 magnetization
augmentation part 0.7631385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
1.8172 1.2799 0.9203 0.9203 0.7898 0.7898 0.5052 0.5052 0.3340 0.3340
0.2342 0.2342 0.2732 0.2732 0.1893 0.1893 0.1864 0.1563 0.1563 0.1164
0.1164 0.0977 0.0785 0.0785 0.0846 0.0846 0.0727 0.0490 0.0490 0.0676
0.0597 0.0597 0.0647 0.0602 0.0574 0.0458 0.0458 0.0428 0.0428 0.0347
0.0344 0.0338
free energy = -0.522504719941E+02 energy without entropy= -0.510373891493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7548534E-01 (-0.1197569E-01)
number of electron 88.0000028 magnetization
augmentation part 0.8567846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
1.8230 1.2697 0.9509 0.9509 0.7890 0.7890 0.5250 0.5250 0.3457 0.3457
0.2344 0.2344 0.2588 0.2588 0.1972 0.1972 0.1982 0.1982 0.1548 0.1548
0.1497 0.1169 0.1169 0.0785 0.0785 0.0855 0.0855 0.0490 0.0490 0.0726
0.0699 0.0664 0.0597 0.0597 0.0597 0.0577 0.0458 0.0458 0.0428 0.0428
0.0347 0.0344 0.0338
free energy = -0.521749866584E+02 energy without entropy= -0.509461343737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 45) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2064647E-01 (-0.3800133E-02)
number of electron 88.0000031 magnetization
augmentation part 0.8904646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
1.8448 1.2538 0.9356 0.9356 0.8288 0.8288 0.5030 0.5030 0.4329 0.4329
0.3186 0.3186 0.2345 0.2345 0.2092 0.2092 0.2157 0.2049 0.2049 0.1556
0.1556 0.1248 0.1166 0.1166 0.0785 0.0785 0.0855 0.0855 0.0725 0.0490
0.0490 0.0679 0.0663 0.0597 0.0597 0.0597 0.0577 0.0458 0.0458 0.0428
0.0428 0.0347 0.0344 0.0338
free energy = -0.521543401904E+02 energy without entropy= -0.509285398178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 46) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6997018E-01 (-0.1763920E-02)
number of electron 88.0000031 magnetization
augmentation part 0.9134256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
2.1920 0.8030 0.8030 0.6837 0.6837 0.3956 0.4372 0.4372 0.2673 0.3406
0.2600 0.2600 0.1173 0.2455 0.2192 0.1441 0.1303 0.1303 0.0922 0.0922
0.0196 0.0893 0.0893 0.0315 0.0315 0.0318 0.0318 0.0419 0.0463 0.0463
0.0541 0.0541 0.0601 0.0601 0.0707 0.0703 0.0703 0.0641 0.0607 0.0590
free energy = -0.520843700145E+02 energy without entropy= -0.508367111558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 47) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4364339E-01 (-0.6262564E-01)
number of electron 88.0000041 magnetization
augmentation part 1.4164014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2609
2.2436 1.0471 0.7265 0.7265 0.7143 0.7143 0.4347 0.4347 0.2173 0.2173
0.3639 0.2854 0.2854 0.2369 0.1923 0.1923 0.1373 0.1373 0.1371 0.0860
0.0860 0.0157 0.0908 0.0908 0.0251 0.0313 0.0313 0.0386 0.0455 0.0455
0.0426 0.0534 0.0534 0.0612 0.0612 0.0704 0.0704 0.0709 0.0583 0.0630
0.0630
free energy = -0.520407266235E+02 energy without entropy= -0.509004063448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 48) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1900255E+00 (-0.1405812E-01)
number of electron 88.0000038 magnetization
augmentation part 1.2325743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
2.2567 1.4236 0.8141 0.8141 0.7416 0.7416 0.4786 0.4563 0.4563 0.2352
0.2352 0.2623 0.2623 0.2286 0.1986 0.1986 0.1894 0.1472 0.1247 0.1247
0.1106 0.0956 0.0956 0.0183 0.0277 0.0277 0.0243 0.0329 0.0387 0.0461
0.0461 0.0467 0.0612 0.0612 0.0560 0.0560 0.0706 0.0680 0.0680 0.0584
0.0636 0.0615
free energy = -0.522307520949E+02 energy without entropy= -0.509987220428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 49) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4445963E+00 (-0.5070832E-02)
number of electron 88.0000043 magnetization
augmentation part 1.2837985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
2.2587 1.5189 0.7985 0.7985 0.6325 0.6325 0.5004 0.5004 0.4818 0.2419
0.2513 0.2513 0.1602 0.1602 0.2532 0.1920 0.1920 0.1778 0.1778 0.0503
0.1219 0.1219 0.1063 0.1063 0.0911 0.0182 0.0223 0.0251 0.0359 0.0386
0.0430 0.0464 0.0464 0.0519 0.0519 0.0610 0.0610 0.0703 0.0688 0.0688
0.0583 0.0631 0.0631
free energy = -0.517861558395E+02 energy without entropy= -0.505082227666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 50) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2261706E-01 (-0.1274212E-02)
number of electron 88.0000044 magnetization
augmentation part 1.2818542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2737
2.2559 1.2890 0.7721 0.7721 0.6632 0.6632 0.4125 0.4961 0.4961 0.4803
0.2466 0.2950 0.2950 0.2392 0.2392 0.2877 0.1887 0.1887 0.0413 0.1419
0.1419 0.1264 0.1264 0.1040 0.1040 0.0181 0.0258 0.0258 0.0862 0.0365
0.0365 0.0388 0.0458 0.0458 0.0512 0.0512 0.0608 0.0608 0.0704 0.0687
0.0687 0.0582 0.0630 0.0630
free energy = -0.517635387844E+02 energy without entropy= -0.504879136084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 51) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3254786E-01 (-0.2966617E-03)
number of electron 88.0000043 magnetization
augmentation part 1.2772273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2551
2.1857 0.7909 0.7909 0.8589 0.8589 0.3831 0.4399 0.3449 0.3449 0.3622
0.3622 0.2932 0.2932 0.2398 0.1692 0.1356 0.1220 0.1220 0.1019 0.0170
0.0170 0.0095 0.0150 0.0514 0.0514 0.0694 0.0694 0.0277 0.0782 0.0374
0.0374 0.0453 0.0453 0.0424 0.0693 0.0693 0.0608 0.0608 0.0600 0.0689
free energy = -0.517960866430E+02 energy without entropy= -0.505255616896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 52) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3820057E+00 (-0.1262689E+00)
number of electron 88.0000030 magnetization
augmentation part 1.9072707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2540
2.2405 0.8281 0.8281 0.7487 0.7487 0.5606 0.3831 0.4457 0.4457 0.3295
0.3295 0.2831 0.2831 0.2362 0.1739 0.0244 0.1280 0.1280 0.1332 0.1040
0.0600 0.0600 0.0107 0.0107 0.0238 0.0238 0.0278 0.0701 0.0701 0.0395
0.0395 0.0444 0.0444 0.0535 0.0535 0.0746 0.0746 0.0687 0.0587 0.0623
0.0623
free energy = -0.514140809670E+02 energy without entropy= -0.503788354279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 53) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1619139E+00 (-0.8003611E-02)
number of electron 88.0000040 magnetization
augmentation part 1.8241921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
2.2532 1.1198 0.6028 0.7087 0.7087 0.5680 0.3765 0.4664 0.4664 0.4309
0.2861 0.2861 0.2539 0.2539 0.1823 0.1823 0.0476 0.0861 0.0861 0.1289
0.1065 0.1065 0.1097 0.0127 0.0127 0.0172 0.0496 0.0496 0.0284 0.0357
0.0357 0.0393 0.0446 0.0446 0.0816 0.0730 0.0730 0.0707 0.0617 0.0617
0.0676 0.0608
free energy = -0.512521671102E+02 energy without entropy= -0.501574607564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 54) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1870252E-01 (-0.1730230E-01)
number of electron 88.0000043 magnetization
augmentation part 1.6028701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2662
2.3236 1.3311 0.7221 0.7221 0.4916 0.4030 0.5594 0.5594 0.4810 0.4810
0.3451 0.3189 0.3189 0.2157 0.2157 0.2482 0.0411 0.1475 0.1475 0.1129
0.1129 0.0840 0.0840 0.0115 0.0159 0.0159 0.0829 0.0829 0.0424 0.0424
0.0258 0.0339 0.0373 0.0373 0.0449 0.0449 0.0689 0.0689 0.0728 0.0685
0.0616 0.0616 0.0584
free energy = -0.512708696298E+02 energy without entropy= -0.500532606871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2008708E+00 (-0.6866967E-02)
number of electron 88.0000044 magnetization
augmentation part 1.5332412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
2.3309 2.4182 0.7213 0.7213 0.6665 0.6665 0.3822 0.4215 0.4215 0.4415
0.3364 0.3364 0.3404 0.1685 0.1685 0.1929 0.1929 0.2392 0.1415 0.1265
0.1265 0.0897 0.0897 0.1077 0.0891 0.0157 0.0157 0.0140 0.0732 0.0732
0.0290 0.0290 0.0403 0.0403 0.0366 0.0366 0.0464 0.0464 0.0717 0.0717
0.0687 0.0616 0.0616 0.0594
free energy = -0.514717404055E+02 energy without entropy= -0.502471270383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 56) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.8520167E-01 (-0.3423354E-02)
number of electron 88.0000044 magnetization
augmentation part 1.6032389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
2.2329 0.8174 0.8174 0.5805 0.5805 0.4596 0.4411 0.4411 0.3473 0.2622
0.2622 0.2732 0.2732 0.1590 0.1461 0.1461 0.0734 0.0734 0.1029 0.1029
0.1023 0.0864 0.0099 0.0111 0.0183 0.0183 0.0163 0.0723 0.0723 0.0650
0.0650 0.0667 0.0598 0.0598 0.0303 0.0303 0.0368 0.0368 0.0461 0.0461
free energy = -0.513865387314E+02 energy without entropy= -0.501602049971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 57) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1720511E+00 (-0.8729623E-02)
number of electron 88.0000046 magnetization
augmentation part 1.6894551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
2.2334 0.8454 0.8454 0.5327 0.5327 0.5310 0.5310 0.3874 0.3262 0.3262
0.2451 0.2451 0.2598 0.2022 0.2022 0.1483 0.1110 0.1110 0.1001 0.1001
0.0816 0.0816 0.0160 0.0160 0.0115 0.0107 0.0161 0.0732 0.0732 0.0587
0.0587 0.0650 0.0650 0.0659 0.0584 0.0232 0.0448 0.0286 0.0337 0.0337
0.0378
free energy = -0.512144876417E+02 energy without entropy= -0.499781214203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 58) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.4210844E-01 (-0.7182189E-03)
number of electron 88.0000046 magnetization
augmentation part 1.6902126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2405
2.2345 0.8279 0.8279 0.5504 0.5504 0.5983 0.5983 0.4105 0.3437 0.2337
0.2337 0.2790 0.2790 0.2411 0.2411 0.1506 0.1156 0.1156 0.0522 0.0522
0.0970 0.0970 0.0051 0.0988 0.0116 0.0116 0.0165 0.0580 0.0580 0.0822
0.0822 0.0259 0.0305 0.0305 0.0377 0.0429 0.0531 0.0531 0.0731 0.0731
0.0661 0.0594
free energy = -0.511723791970E+02 energy without entropy= -0.499353325914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 59) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4545551E-01 (-0.8187149E-03)
number of electron 88.0000048 magnetization
augmentation part 1.6914108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
2.2432 0.8574 0.8574 0.5712 0.5712 0.5716 0.5716 0.4206 0.2428 0.2428
0.3013 0.3013 0.3177 0.2231 0.2231 0.2260 0.2260 0.1478 0.1114 0.1114
0.0801 0.0801 0.1015 0.1015 0.0065 0.0100 0.0171 0.0194 0.0194 0.0729
0.0729 0.0695 0.0695 0.0660 0.0583 0.0583 0.0584 0.0451 0.0451 0.0389
0.0302 0.0302 0.0325
free energy = -0.511269236908E+02 energy without entropy= -0.498806764628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 60) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3699388E-02 (-0.4095929E-03)
number of electron 88.0000048 magnetization
augmentation part 1.6915812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
2.2536 0.8860 0.8860 0.7910 0.7910 0.4929 0.4929 0.3905 0.3905 0.4384
0.2759 0.2791 0.2791 0.2485 0.2485 0.2258 0.2258 0.1879 0.1364 0.1181
0.0970 0.0970 0.0716 0.0716 0.0056 0.0137 0.0207 0.0207 0.0198 0.0198
0.0809 0.0809 0.0641 0.0641 0.0742 0.0742 0.0305 0.0308 0.0423 0.0423
0.0401 0.0654 0.0583 0.0583
free energy = -0.511232243025E+02 energy without entropy= -0.498766826074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 61) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1266572E-01 (-0.9448857E-03)
number of electron 88.0000048 magnetization
augmentation part 1.6930635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2106
1.8889 0.8652 0.5776 0.5776 0.4890 0.3527 0.2990 0.2990 0.2415 0.2415
0.2460 0.2460 0.1086 0.1308 0.1308 0.1968 0.1588 0.1588 0.1226 0.1226
0.0056 0.1163 0.0105 0.0085 0.0132 0.0251 0.0293 0.0335 0.0335 0.0404
0.0715 0.0715 0.0467 0.0716 0.0716 0.0708 0.0647 0.0647 0.0597 0.0621
free energy = -0.511105585858E+02 energy without entropy= -0.498627063099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 62) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1264563E-02 (-0.1381939E-01)
number of electron 88.0000043 magnetization
augmentation part 1.7454890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2131
1.9023 0.8498 0.5143 0.5143 0.6168 0.4650 0.2806 0.2806 0.3020 0.3020
0.1514 0.1514 0.2341 0.2341 0.2102 0.2102 0.0699 0.1943 0.1128 0.1128
0.1142 0.0006 0.0079 0.0105 0.0126 0.0769 0.0769 0.0718 0.0718 0.0717
0.0669 0.0669 0.0669 0.0598 0.0534 0.0414 0.0414 0.0316 0.0316 0.0269
0.0264
free energy = -0.511118231487E+02 energy without entropy= -0.498735425668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 63) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5351625E-01 (-0.1367078E-01)
number of electron 88.0000047 magnetization
augmentation part 1.7781326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2260
1.9375 0.9084 0.6699 0.6699 0.6340 0.3816 0.3816 0.3734 0.3734 0.3013
0.3013 0.2522 0.2522 0.2341 0.2341 0.0580 0.0935 0.0935 0.1153 0.1153
0.0081 0.0840 0.0840 0.0913 0.0913 0.0097 0.0138 0.0736 0.0736 0.0238
0.0238 0.0205 0.0309 0.0309 0.0422 0.0422 0.0509 0.0509 0.0736 0.0696
0.0599 0.0647
free energy = -0.510583068952E+02 energy without entropy= -0.498462861428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 64) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1908908E-01 (-0.1642259E-02)
number of electron 88.0000047 magnetization
augmentation part 1.7926798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
1.9333 1.1083 0.6482 0.6482 0.6692 0.4148 0.4148 0.4669 0.4669 0.3409
0.2471 0.2471 0.2836 0.2836 0.2261 0.1809 0.1809 0.0579 0.1360 0.1360
0.0975 0.0975 0.1232 0.0136 0.0136 0.0100 0.0126 0.0783 0.0783 0.0255
0.0255 0.0314 0.0314 0.0406 0.0406 0.0753 0.0753 0.0526 0.0595 0.0624
0.0646 0.0677 0.0706
free energy = -0.510392178148E+02 energy without entropy= -0.498301131376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 65) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1511796E-01 (-0.9783538E-02)
number of electron 88.0000046 magnetization
augmentation part 1.8246129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2497
1.9379 1.1149 0.6607 0.6607 0.7039 0.5855 0.5855 0.3687 0.3687 0.3992
0.3992 0.2416 0.2416 0.2790 0.2790 0.2517 0.2261 0.0523 0.1295 0.1295
0.1069 0.1069 0.1172 0.1095 0.0200 0.0200 0.0099 0.0119 0.0177 0.0266
0.0306 0.0306 0.0407 0.0407 0.0776 0.0776 0.0745 0.0745 0.0517 0.0730
0.0697 0.0635 0.0635 0.0581
free energy = -0.510240998513E+02 energy without entropy= -0.498059020281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 66) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4513640E-01 (-0.1290127E-01)
number of electron 88.0000045 magnetization
augmentation part 1.8379681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.8963 0.7158 0.7158 0.5559 0.5559 0.4350 0.4350 0.4147 0.4147 0.3029
0.1568 0.2580 0.1910 0.1910 0.1409 0.1409 0.1554 0.1554 0.1575 0.1309
0.1309 0.1238 0.1024 0.0910 0.0112 0.0112 0.0179 0.0179 0.0274 0.0274
0.0286 0.0457 0.0457 0.0666 0.0666 0.0758 0.0558 0.0678 0.0678 0.0652
free energy = -0.510692362480E+02 energy without entropy= -0.498612736222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 67) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1177888E+00 (-0.6273808E-01)
number of electron 88.0000060 magnetization
augmentation part 1.6910436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
1.9244 0.6679 0.6679 0.5941 0.5941 0.4434 0.4434 0.3956 0.3956 0.3601
0.1542 0.2844 0.1653 0.1653 0.1862 0.1862 0.1880 0.1880 0.1711 0.0947
0.0947 0.1244 0.1123 0.1123 0.0108 0.0108 0.0220 0.0220 0.0213 0.0290
0.0290 0.0418 0.0418 0.0450 0.0748 0.0748 0.0551 0.0646 0.0692 0.0692
0.0715
free energy = -0.511870250892E+02 energy without entropy= -0.499952403246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 68) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2409212E-01 (-0.9199316E-01)
number of electron 88.0000065 magnetization
augmentation part 1.9513727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
1.9484 0.7027 0.7027 0.5965 0.5965 0.4677 0.4677 0.4447 0.1727 0.3091
0.3091 0.3196 0.2830 0.1666 0.1666 0.2020 0.2020 0.1687 0.1687 0.1066
0.1066 0.1245 0.1144 0.1144 0.0104 0.0104 0.0185 0.0185 0.0271 0.0286
0.0286 0.0404 0.0438 0.0438 0.0569 0.0648 0.0648 0.0763 0.0763 0.0691
0.0691 0.0678
free energy = -0.511629329721E+02 energy without entropy= -0.499775013263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 69) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3821623E-01 (-0.2314031E-01)
number of electron 88.0000061 magnetization
augmentation part 1.9668941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
2.0248 0.8514 0.5528 0.5528 0.6175 0.6175 0.5398 0.5398 0.4387 0.3371
0.3371 0.1415 0.2857 0.2447 0.2447 0.1627 0.1627 0.2095 0.1749 0.1214
0.1214 0.1398 0.1181 0.0906 0.0906 0.0085 0.0107 0.0156 0.0156 0.0699
0.0699 0.0263 0.0290 0.0290 0.0342 0.0399 0.0439 0.0555 0.0575 0.0698
0.0698 0.0709 0.0667
free energy = -0.512011491971E+02 energy without entropy= -0.499971747470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 70) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2963038E-02 (-0.8787415E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9455496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
2.0309 0.8705 0.5369 0.5369 0.6172 0.6172 0.5140 0.5140 0.4911 0.4911
0.4274 0.3368 0.2763 0.1155 0.1725 0.1725 0.2047 0.2047 0.1497 0.1497
0.1806 0.1405 0.1184 0.0680 0.0680 0.0121 0.0121 0.0161 0.0161 0.0831
0.0288 0.0288 0.0290 0.0650 0.0650 0.0348 0.0407 0.0454 0.0567 0.0567
0.0698 0.0698 0.0737 0.0677
free energy = -0.511981861595E+02 energy without entropy= -0.499724228004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 71) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1198933E-01 (-0.6576930E-02)
number of electron 88.0000062 magnetization
augmentation part 1.9784448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
1.4068 0.5427 0.5427 0.6007 0.6007 0.5616 0.5616 0.4811 0.3610 0.2182
0.2182 0.2171 0.1393 0.1393 0.1845 0.1845 0.0915 0.0915 0.1588 0.1092
0.1092 0.0790 0.0790 0.0054 0.0103 0.0103 0.0222 0.0260 0.0333 0.0333
0.0301 0.0393 0.0486 0.0701 0.0701 0.0562 0.0629 0.0710 0.0698 0.0666
free energy = -0.512101754871E+02 energy without entropy= -0.499980968174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 72) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1463364E+00 (-0.4447713E-01)
number of electron 88.0000048 magnetization
augmentation part 1.7697441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2122
1.3610 0.6574 0.6574 0.6477 0.6477 0.5133 0.5133 0.4582 0.3599 0.2376
0.2376 0.2329 0.1054 0.1054 0.1807 0.1807 0.1333 0.1333 0.1592 0.1135
0.1135 0.0795 0.0795 0.0056 0.0106 0.0106 0.0823 0.0712 0.0712 0.0212
0.0256 0.0304 0.0345 0.0345 0.0393 0.0471 0.0699 0.0667 0.0610 0.0560
0.0563
free energy = -0.513565118493E+02 energy without entropy= -0.501599773480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 73) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1723908E+00 (-0.1026318E-01)
number of electron 88.0000054 magnetization
augmentation part 1.7844123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2181
1.5093 0.7412 0.7412 0.5707 0.5707 0.5625 0.2356 0.2356 0.4481 0.3864
0.3864 0.2485 0.2485 0.2439 0.1811 0.1811 0.1223 0.1223 0.1475 0.1475
0.1220 0.0745 0.0745 0.0003 0.0109 0.0109 0.0903 0.0199 0.0772 0.0772
0.0257 0.0306 0.0337 0.0337 0.0433 0.0433 0.0489 0.0673 0.0652 0.0652
0.0559 0.0573
free energy = -0.511841210712E+02 energy without entropy= -0.500021612820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 74) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8044259E-01 (-0.7628405E-02)
number of electron 88.0000050 magnetization
augmentation part 1.6908303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2249
1.6547 0.8789 0.6731 0.6731 0.5495 0.5495 0.3174 0.3174 0.4413 0.3942
0.3437 0.3437 0.2241 0.2241 0.1768 0.1768 0.1823 0.1160 0.1160 0.0324
0.1386 0.1199 0.0668 0.0668 0.0110 0.0110 0.0906 0.0226 0.0226 0.0746
0.0746 0.0264 0.0296 0.0338 0.0416 0.0416 0.0501 0.0501 0.0564 0.0564
0.0703 0.0643 0.0643
free energy = -0.512645636662E+02 energy without entropy= -0.501000365280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 75) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4496391E-02 (-0.1096380E-02)
number of electron 88.0000048 magnetization
augmentation part 1.6602750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
1.6681 1.0230 0.7700 0.6517 0.6517 0.5329 0.3127 0.3127 0.4421 0.3939
0.3235 0.3235 0.3173 0.1873 0.1873 0.1653 0.1653 0.1663 0.1028 0.1028
0.1233 0.1233 0.1307 0.0289 0.0289 0.0961 0.0068 0.0068 0.0139 0.0772
0.0772 0.0273 0.0295 0.0301 0.0364 0.0402 0.0421 0.0710 0.0667 0.0647
0.0553 0.0553 0.0567 0.0550
free energy = -0.512600672751E+02 energy without entropy= -0.501028092192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 76) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2143552E-01 (-0.4520825E-03)
number of electron 88.0000048 magnetization
augmentation part 1.6620553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
0.9570 0.7801 0.6678 0.6678 0.6962 0.4898 0.4898 0.4321 0.3304 0.3095
0.2662 0.2662 0.0564 0.1531 0.1531 0.1637 0.1489 0.1029 0.1029 0.1076
0.0109 0.0109 0.0160 0.0314 0.0314 0.0850 0.0850 0.0280 0.0322 0.0322
0.0381 0.0574 0.0574 0.0759 0.0474 0.0524 0.0524 0.0654 0.0654 0.0596
free energy = -0.512386317561E+02 energy without entropy= -0.500777606690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 77) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1923516E+00 (-0.5155909E-01)
number of electron 88.0000062 magnetization
augmentation part 2.0036066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
1.0673 0.7627 0.7191 0.6456 0.6456 0.5260 0.3956 0.3956 0.4259 0.4008
0.2840 0.2840 0.0568 0.1719 0.1526 0.1526 0.1450 0.1156 0.1156 0.1082
0.0855 0.0855 0.0109 0.0109 0.0160 0.0314 0.0314 0.0740 0.0625 0.0625
0.0672 0.0653 0.0653 0.0540 0.0540 0.0471 0.0471 0.0380 0.0324 0.0310
0.0282
free energy = -0.510462801425E+02 energy without entropy= -0.498391385456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 78) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1484046E+00 (-0.1210644E-01)
number of electron 88.0000063 magnetization
augmentation part 1.9732886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
1.0956 0.8749 0.8749 0.8355 0.5546 0.5546 0.5293 0.4456 0.4456 0.3300
0.2899 0.2899 0.2039 0.1928 0.1928 0.0576 0.1651 0.1361 0.1121 0.1121
0.1116 0.0109 0.0109 0.0301 0.0301 0.0164 0.0819 0.0819 0.0280 0.0305
0.0309 0.0619 0.0619 0.0379 0.0468 0.0468 0.0709 0.0544 0.0544 0.0654
0.0638 0.0638
free energy = -0.511946847286E+02 energy without entropy= -0.500004629552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 79) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1988313E-01 (-0.3367229E-02)
number of electron 88.0000059 magnetization
augmentation part 1.9889673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2352
1.1936 0.9924 0.9924 0.8367 0.5362 0.5362 0.5461 0.4707 0.4707 0.3742
0.3077 0.3077 0.2843 0.2843 0.0644 0.1660 0.1285 0.1285 0.1445 0.1235
0.1235 0.1203 0.0108 0.0108 0.0326 0.0326 0.0169 0.0761 0.0761 0.0281
0.0310 0.0310 0.0639 0.0639 0.0385 0.0457 0.0457 0.0740 0.0529 0.0566
0.0636 0.0636 0.0651
free energy = -0.511748016002E+02 energy without entropy= -0.499836695971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 80) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3284480E-01 (-0.7260110E-02)
number of electron 88.0000053 magnetization
augmentation part 1.9104605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.1938 1.0622 1.0622 0.7818 0.6387 0.6387 0.5465 0.5215 0.5215 0.4496
0.3563 0.2624 0.2624 0.2861 0.2861 0.0625 0.1702 0.1702 0.1514 0.1215
0.1215 0.1216 0.0865 0.0865 0.0107 0.0107 0.0358 0.0358 0.0167 0.0816
0.0268 0.0279 0.0311 0.0383 0.0418 0.0418 0.0758 0.0628 0.0628 0.0558
0.0558 0.0656 0.0636 0.0636
free energy = -0.512076464025E+02 energy without entropy= -0.500246633678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 81) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.3153988E-01 (-0.4280309E-02)
number of electron 88.0000051 magnetization
augmentation part 1.8651701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
1.1154 0.8938 0.7333 0.7333 0.6410 0.5581 0.4207 0.3940 0.3940 0.2744
0.2744 0.2808 0.2808 0.2615 0.0670 0.1361 0.1361 0.1367 0.1367 0.1069
0.0904 0.0824 0.0824 0.0770 0.0106 0.0106 0.0656 0.0656 0.0655 0.0344
0.0344 0.0176 0.0217 0.0540 0.0540 0.0310 0.0348 0.0424 0.0422 0.0422
free energy = -0.512391862857E+02 energy without entropy= -0.500687889382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 82) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8835359E-01 (-0.1278427E-01)
number of electron 88.0000046 magnetization
augmentation part 1.7402239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.1489 0.9014 0.7460 0.7460 0.6522 0.5592 0.4345 0.3737 0.3737 0.3363
0.2739 0.2739 0.2787 0.2787 0.2012 0.0652 0.1279 0.1279 0.1312 0.0958
0.0958 0.1002 0.1002 0.0106 0.0106 0.0340 0.0340 0.0770 0.0805 0.0176
0.0214 0.0651 0.0651 0.0638 0.0555 0.0555 0.0299 0.0314 0.0427 0.0427
0.0406
free energy = -0.513275398764E+02 energy without entropy= -0.501315521644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 83) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1752200E-01 (-0.1123274E-01)
number of electron 88.0000044 magnetization
augmentation part 1.7792623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
1.1683 0.8897 0.8048 0.8048 0.6541 0.5719 0.4359 0.3040 0.3040 0.3860
0.3860 0.3472 0.3472 0.2373 0.2373 0.0615 0.1558 0.1233 0.1233 0.1152
0.1152 0.0993 0.0945 0.0106 0.0106 0.0350 0.0350 0.0183 0.0207 0.0799
0.0770 0.0641 0.0641 0.0692 0.0304 0.0304 0.0352 0.0426 0.0426 0.0607
0.0594 0.0524
free energy = -0.513450618717E+02 energy without entropy= -0.501527558469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 84) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3707997E-01 (-0.5377630E-02)
number of electron 88.0000046 magnetization
augmentation part 1.7833755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2409
1.2031 0.8918 0.8918 0.8883 0.6751 0.5387 0.5387 0.5000 0.3835 0.3835
0.3867 0.3659 0.2821 0.2821 0.2392 0.2392 0.0620 0.1488 0.1306 0.1306
0.1076 0.0878 0.0878 0.0105 0.0105 0.0854 0.0678 0.0678 0.0777 0.0352
0.0352 0.0171 0.0205 0.0729 0.0683 0.0304 0.0304 0.0354 0.0419 0.0419
0.0581 0.0530 0.0530
free energy = -0.513079819042E+02 energy without entropy= -0.501055072108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 85) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5587247E-03 (-0.2126155E-02)
number of electron 88.0000047 magnetization
augmentation part 1.8020348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2592
1.3443 1.3443 0.8332 0.7955 0.7955 0.6595 0.5152 0.5152 0.4802 0.3991
0.3649 0.3554 0.3554 0.3006 0.3006 0.2551 0.0614 0.1495 0.1495 0.1266
0.1266 0.1042 0.0103 0.0103 0.0756 0.0756 0.0820 0.0820 0.0723 0.0723
0.0731 0.0349 0.0349 0.0179 0.0213 0.0659 0.0572 0.0528 0.0528 0.0287
0.0320 0.0372 0.0417 0.0417
free energy = -0.513074231796E+02 energy without entropy= -0.501201111645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 86) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1026081E+00 (-0.8665814E-03)
number of electron 88.0000048 magnetization
augmentation part 1.7759677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2270
1.1953 0.8895 0.7101 0.7101 0.6417 0.6417 0.4332 0.4332 0.1631 0.3598
0.3401 0.3401 0.2733 0.1984 0.1984 0.1857 0.1442 0.1177 0.0047 0.0984
0.0984 0.0133 0.0162 0.0367 0.0367 0.0246 0.0621 0.0621 0.0790 0.0743
0.0680 0.0680 0.0307 0.0327 0.0584 0.0584 0.0408 0.0440 0.0488 0.0488
free energy = -0.514100312627E+02 energy without entropy= -0.502003652474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 87) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7655706E+00 (-0.5721637E-01)
number of electron 88.0000036 magnetization
augmentation part 1.4685850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
1.1966 0.8941 0.7622 0.7622 0.6417 0.6417 0.4347 0.4347 0.3735 0.3247
0.3247 0.1285 0.2560 0.1941 0.1941 0.2236 0.1620 0.1390 0.1249 0.0038
0.0934 0.0934 0.0888 0.0133 0.0168 0.0577 0.0577 0.0743 0.0710 0.0225
0.0361 0.0361 0.0647 0.0594 0.0594 0.0314 0.0314 0.0513 0.0395 0.0395
0.0436
free energy = -0.521756018380E+02 energy without entropy= -0.509514136461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 88) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3306542E+00 (-0.4840324E-01)
number of electron 88.0000040 magnetization
augmentation part 1.6623589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
1.2191 0.9895 0.7747 0.7747 0.6455 0.6455 0.4323 0.4323 0.3709 0.3709
0.3111 0.3111 0.1167 0.2055 0.2055 0.2075 0.2075 0.1454 0.1269 0.0040
0.0943 0.0943 0.0901 0.0133 0.0171 0.0605 0.0605 0.0232 0.0370 0.0370
0.0309 0.0309 0.0755 0.0709 0.0394 0.0394 0.0436 0.0512 0.0648 0.0576
0.0576 0.0597
free energy = -0.518449476533E+02 energy without entropy= -0.506348956197E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 89) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7734851E-01 (-0.1542174E-01)
number of electron 88.0000046 magnetization
augmentation part 1.7034893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2350
1.2648 1.1030 0.7608 0.7608 0.6430 0.6430 0.4669 0.4264 0.3776 0.3776
0.3358 0.3358 0.2525 0.2525 0.1019 0.2653 0.1674 0.1674 0.1444 0.1260
0.0036 0.0943 0.0943 0.0127 0.0172 0.0602 0.0602 0.0814 0.0262 0.0262
0.0306 0.0344 0.0344 0.0407 0.0407 0.0748 0.0704 0.0444 0.0515 0.0528
0.0623 0.0595 0.0595
free energy = -0.517675991468E+02 energy without entropy= -0.505250837234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 90) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1036144E+00 (-0.9694942E-03)
number of electron 88.0000045 magnetization
augmentation part 1.6964831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
1.3245 1.0781 0.9283 0.7526 0.7526 0.6593 0.5316 0.4375 0.4375 0.4244
0.3844 0.3437 0.3199 0.2330 0.2330 0.0872 0.1551 0.1551 0.1380 0.1364
0.1204 0.1204 0.0045 0.0915 0.0680 0.0680 0.0817 0.0153 0.0140 0.0306
0.0306 0.0258 0.0258 0.0744 0.0720 0.0301 0.0379 0.0379 0.0436 0.0626
0.0593 0.0542 0.0542 0.0528
free energy = -0.518712135103E+02 energy without entropy= -0.506302218117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 91) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8137243E-01 (-0.2541354E-03)
number of electron 88.0000045 magnetization
augmentation part 1.6954895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2022
0.8211 0.7014 0.7014 0.6062 0.6062 0.4948 0.4469 0.4469 0.3378 0.3378
0.2366 0.2366 0.2563 0.2032 0.1875 0.1337 0.1294 0.1294 0.0041 0.0875
0.0875 0.0087 0.0087 0.0164 0.0875 0.0807 0.0807 0.0272 0.0306 0.0463
0.0463 0.0382 0.0382 0.0405 0.0677 0.0593 0.0593 0.0540 0.0540 0.0527
free energy = -0.519525859389E+02 energy without entropy= -0.507079982160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 92) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6294295E-01 (-0.5264012E-02)
number of electron 88.0000044 magnetization
augmentation part 1.7811199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
0.8618 0.7571 0.7571 0.6497 0.6497 0.5116 0.4298 0.4298 0.3626 0.3626
0.3702 0.2278 0.2278 0.2577 0.1748 0.1748 0.1396 0.1262 0.1262 0.0857
0.0857 0.0023 0.0138 0.0138 0.0859 0.0859 0.0224 0.0224 0.0722 0.0722
0.0280 0.0350 0.0350 0.0472 0.0472 0.0443 0.0550 0.0550 0.0598 0.0523
0.0569
free energy = -0.518896429880E+02 energy without entropy= -0.506692619045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 93) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7390599E-01 (-0.3886177E-02)
number of electron 88.0000045 magnetization
augmentation part 1.7469380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
1.1132 0.7576 0.7576 0.7268 0.7268 0.5139 0.4380 0.4380 0.3559 0.3559
0.3424 0.2753 0.2753 0.2936 0.1841 0.1841 0.1499 0.1371 0.1371 0.1176
0.0019 0.0717 0.0717 0.0139 0.0139 0.0830 0.0830 0.0219 0.0219 0.0713
0.0713 0.0478 0.0478 0.0292 0.0338 0.0338 0.0414 0.0557 0.0557 0.0511
0.0577 0.0577
free energy = -0.518157370010E+02 energy without entropy= -0.505985643705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 94) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1434112E+00 (-0.2033326E-02)
number of electron 88.0000044 magnetization
augmentation part 1.7678990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2311
1.2168 0.7993 0.7993 0.7366 0.7366 0.5168 0.4762 0.4614 0.3871 0.3670
0.3670 0.3378 0.2802 0.2802 0.2896 0.1704 0.1704 0.1499 0.1409 0.1409
0.0676 0.0676 0.0004 0.0135 0.0135 0.0882 0.0882 0.0171 0.0751 0.0751
0.0242 0.0338 0.0338 0.0332 0.0535 0.0535 0.0425 0.0438 0.0523 0.0556
0.0556 0.0598 0.0625
free energy = -0.516723257856E+02 energy without entropy= -0.504594440143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 95) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1206079E+00 (-0.1469875E-02)
number of electron 88.0000045 magnetization
augmentation part 1.7682410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2562
1.7937 0.9809 0.7260 0.7260 0.7407 0.7407 0.5159 0.4491 0.3817 0.3817
0.3780 0.3543 0.3543 0.3000 0.3000 0.2673 0.1891 0.1891 0.1468 0.1284
0.1284 0.0923 0.0923 0.0085 0.0085 0.0792 0.0745 0.0745 0.0148 0.0205
0.0205 0.0469 0.0469 0.0301 0.0404 0.0404 0.0333 0.0369 0.0664 0.0455
0.0614 0.0552 0.0552 0.0555
free energy = -0.515517178877E+02 energy without entropy= -0.503290192437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 96) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1732609E+00 (-0.3018355E-02)
number of electron 88.0000045 magnetization
augmentation part 1.7527573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2229
0.9434 0.8871 0.6428 0.6428 0.4531 0.4531 0.4880 0.4880 0.4069 0.4069
0.3698 0.3235 0.3045 0.2127 0.2127 0.1587 0.1587 0.1628 0.1176 0.1176
0.0993 0.0058 0.0105 0.0105 0.0866 0.0221 0.0613 0.0613 0.0712 0.0712
0.0288 0.0340 0.0409 0.0409 0.0408 0.0617 0.0571 0.0571 0.0504 0.0540
free energy = -0.513784570257E+02 energy without entropy= -0.501507113588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 97) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.3933772E+00 (-0.3210306E+00)
number of electron 88.0000082 magnetization
augmentation part 1.8122430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
1.1263 0.8519 0.7004 0.7004 0.5321 0.5069 0.4874 0.4348 0.4348 0.3739
0.3739 0.3246 0.1809 0.1809 0.2298 0.2298 0.1825 0.1825 0.1565 0.1105
0.1028 0.0052 0.0102 0.0102 0.0866 0.0218 0.0589 0.0589 0.0720 0.0720
0.0284 0.0320 0.0341 0.0388 0.0473 0.0473 0.0609 0.0609 0.0509 0.0509
0.0614
free energy = -0.509850798127E+02 energy without entropy= -0.496983342124E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 98) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3719538E-01 (-0.1299720E+00)
number of electron 88.0000082 magnetization
augmentation part 1.8680310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.1390 0.8630 0.7128 0.7128 0.4951 0.4951 0.5097 0.4790 0.4334 0.3348
0.3348 0.3715 0.3373 0.2795 0.2258 0.2258 0.1630 0.1630 0.1519 0.0128
0.1115 0.1021 0.0048 0.0872 0.0146 0.0192 0.0255 0.0255 0.0736 0.0665
0.0665 0.0550 0.0550 0.0292 0.0409 0.0409 0.0354 0.0401 0.0520 0.0520
0.0646 0.0616
free energy = -0.509478844330E+02 energy without entropy= -0.497077679834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 99) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2658353E-01 (-0.4134552E-02)
number of electron 88.0000082 magnetization
augmentation part 1.8630232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2363
1.2398 0.8378 0.8106 0.8106 0.5308 0.5308 0.4885 0.4885 0.4032 0.4032
0.4137 0.4137 0.3611 0.3197 0.2294 0.2294 0.1634 0.1421 0.1421 0.0425
0.1182 0.1046 0.0051 0.0078 0.0183 0.0183 0.0863 0.0740 0.0716 0.0716
0.0548 0.0548 0.0235 0.0273 0.0601 0.0601 0.0518 0.0518 0.0434 0.0434
0.0396 0.0357 0.0357
free energy = -0.509213009021E+02 energy without entropy= -0.496736254097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 100) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2890248E+00 (-0.7095700E-01)
number of electron 88.0000058 magnetization
augmentation part 1.9088147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2540
1.4082 1.2271 0.8225 0.7674 0.7674 0.5473 0.5473 0.4639 0.4639 0.4574
0.3810 0.3810 0.3648 0.3029 0.3029 0.2250 0.2250 0.0385 0.1377 0.1377
0.0939 0.0939 0.0016 0.0147 0.0147 0.0915 0.0886 0.0886 0.0185 0.0185
0.0557 0.0557 0.0242 0.0736 0.0306 0.0355 0.0391 0.0414 0.0414 0.0635
0.0582 0.0582 0.0524 0.0524
free energy = -0.512103256998E+02 energy without entropy= -0.499521994642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 101) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1608791E+00 (-0.2961844E-01)
number of electron 88.0000057 magnetization
augmentation part 1.9772059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
1.0520 0.6465 0.6465 0.6591 0.4889 0.4263 0.4263 0.4309 0.3972 0.3972
0.3486 0.3486 0.2220 0.1784 0.1784 0.1530 0.1338 0.0205 0.1015 0.1015
0.0091 0.0091 0.0728 0.0728 0.0143 0.0235 0.0235 0.0287 0.0394 0.0394
0.0342 0.0433 0.0433 0.0737 0.0518 0.0585 0.0585 0.0656 0.0614 0.0576
free energy = -0.513712047625E+02 energy without entropy= -0.501407399461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 102) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8471200E-01 (-0.1539279E-01)
number of electron 88.0000066 magnetization
augmentation part 1.9827750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
1.0963 0.7540 0.6523 0.6523 0.4804 0.4804 0.4531 0.4104 0.4104 0.3644
0.3644 0.3629 0.3227 0.2198 0.1780 0.1780 0.1426 0.1354 0.0206 0.1003
0.1003 0.0087 0.0087 0.0147 0.0234 0.0234 0.0708 0.0708 0.0287 0.0361
0.0361 0.0725 0.0350 0.0424 0.0424 0.0662 0.0581 0.0581 0.0614 0.0529
0.0529
free energy = -0.512864927641E+02 energy without entropy= -0.500631234015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 103) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6313882E-01 (-0.3958391E-02)
number of electron 88.0000066 magnetization
augmentation part 1.9850000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
1.3517 0.7476 0.6656 0.6656 0.5374 0.4786 0.4786 0.4590 0.3992 0.3992
0.3845 0.3341 0.3341 0.2193 0.2193 0.2194 0.1568 0.1568 0.1328 0.0204
0.0966 0.0966 0.0086 0.0086 0.0151 0.0235 0.0235 0.0736 0.0736 0.0290
0.0365 0.0365 0.0350 0.0696 0.0433 0.0433 0.0623 0.0623 0.0580 0.0580
0.0529 0.0529
free energy = -0.512233539459E+02 energy without entropy= -0.499894131113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 104) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4616861E-01 (-0.2837759E-02)
number of electron 88.0000067 magnetization
augmentation part 1.9359296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2314
1.4358 0.7197 0.7197 0.6406 0.6406 0.5276 0.4406 0.4406 0.4429 0.4429
0.3879 0.3879 0.3314 0.3314 0.2171 0.1871 0.1871 0.1633 0.1445 0.0201
0.1263 0.0089 0.0089 0.0838 0.0838 0.0152 0.0235 0.0235 0.0718 0.0665
0.0665 0.0274 0.0351 0.0351 0.0345 0.0427 0.0427 0.0610 0.0610 0.0604
0.0574 0.0533 0.0533
free energy = -0.511771853356E+02 energy without entropy= -0.499197878271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 105) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1812274E-01 (-0.5175117E-03)
number of electron 88.0000066 magnetization
augmentation part 1.9187450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2459
1.5391 1.0473 0.7078 0.6611 0.6611 0.4556 0.4556 0.5067 0.5067 0.4329
0.4329 0.3931 0.3931 0.3420 0.3420 0.2172 0.1744 0.1664 0.1464 0.0215
0.1235 0.0096 0.0096 0.0119 0.0867 0.0867 0.0717 0.0717 0.0815 0.0165
0.0298 0.0298 0.0294 0.0330 0.0330 0.0371 0.0470 0.0470 0.0673 0.0621
0.0621 0.0574 0.0574 0.0532
free energy = -0.511590625973E+02 energy without entropy= -0.498861314128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 106) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7060724E-02 (-0.1275906E-03)
number of electron 88.0000065 magnetization
augmentation part 1.9126460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2088
0.9308 0.8031 0.6103 0.6103 0.4866 0.4866 0.4210 0.4210 0.4041 0.4041
0.3487 0.3049 0.2512 0.2512 0.1636 0.1549 0.1549 0.0246 0.1109 0.1109
0.0102 0.0102 0.0083 0.0877 0.0264 0.0264 0.0703 0.0703 0.0734 0.0287
0.0403 0.0403 0.0342 0.0631 0.0631 0.0572 0.0536 0.0427 0.0455 0.0475
free energy = -0.511661233213E+02 energy without entropy= -0.498877384995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 107) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5994627E-02 (-0.3853255E-02)
number of electron 88.0000059 magnetization
augmentation part 1.9014336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
0.9425 0.7960 0.7960 0.5374 0.4203 0.4203 0.4722 0.4722 0.4598 0.4184
0.4184 0.3533 0.2412 0.2412 0.1613 0.1613 0.1637 0.0248 0.1259 0.1259
0.1233 0.0874 0.0102 0.0102 0.0083 0.0247 0.0247 0.0745 0.0674 0.0674
0.0287 0.0386 0.0386 0.0339 0.0649 0.0446 0.0446 0.0477 0.0527 0.0548
0.0560
free energy = -0.511721179485E+02 energy without entropy= -0.498920646101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 108) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3169469E-01 (-0.2885801E-02)
number of electron 88.0000060 magnetization
augmentation part 1.9289345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
1.0605 0.8510 0.8510 0.4912 0.4912 0.4612 0.4612 0.4365 0.4365 0.4271
0.4271 0.3884 0.3446 0.2587 0.1929 0.1710 0.1710 0.0284 0.1368 0.1368
0.1206 0.0993 0.0101 0.0101 0.0083 0.0283 0.0283 0.0749 0.0742 0.0671
0.0671 0.0275 0.0349 0.0349 0.0341 0.0604 0.0581 0.0546 0.0490 0.0490
0.0454 0.0448
free energy = -0.512038126368E+02 energy without entropy= -0.499246146287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 109) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9666978E-02 (-0.2881372E-02)
number of electron 88.0000060 magnetization
augmentation part 1.9599045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.1331 1.1331 0.8291 0.8291 0.4814 0.4814 0.4430 0.4430 0.4452 0.4452
0.4210 0.3807 0.3807 0.3523 0.2514 0.2211 0.0490 0.1679 0.1679 0.1436
0.1270 0.0996 0.0097 0.0097 0.0082 0.0868 0.0276 0.0276 0.0388 0.0388
0.0289 0.0742 0.0612 0.0612 0.0685 0.0649 0.0335 0.0566 0.0546 0.0422
0.0440 0.0440 0.0477
free energy = -0.512134796149E+02 energy without entropy= -0.499661318438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 110) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2231878E-01 (-0.2778627E-02)
number of electron 88.0000055 magnetization
augmentation part 1.9082827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
1.8008 1.0133 1.0133 0.8372 0.5717 0.4814 0.4814 0.4479 0.4479 0.4434
0.4434 0.3842 0.3588 0.3588 0.3425 0.2596 0.2134 0.0497 0.1547 0.1547
0.1336 0.1066 0.0910 0.0096 0.0096 0.0071 0.0275 0.0275 0.0796 0.0696
0.0696 0.0578 0.0578 0.0413 0.0413 0.0281 0.0633 0.0562 0.0548 0.0341
0.0332 0.0422 0.0422 0.0471
free energy = -0.511911608340E+02 energy without entropy= -0.498987463424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 111) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2299568E-01 (-0.1132746E-02)
number of electron 88.0000052 magnetization
augmentation part 1.8927598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
1.2119 0.8755 0.8755 0.5692 0.5692 0.4428 0.4428 0.3484 0.3484 0.3783
0.3783 0.3522 0.3522 0.2813 0.1626 0.1626 0.0478 0.1309 0.1023 0.0944
0.0944 0.0735 0.0735 0.0058 0.0766 0.0109 0.0161 0.0192 0.0301 0.0301
0.0293 0.0635 0.0635 0.0368 0.0425 0.0425 0.0580 0.0552 0.0489 0.0489
free energy = -0.512141565124E+02 energy without entropy= -0.499166154579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 112) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1658575E-01 (-0.3673996E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9116488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
1.2706 0.9147 0.9147 0.5533 0.5368 0.5368 0.4470 0.4470 0.3733 0.3733
0.3699 0.3699 0.3496 0.3496 0.0735 0.1801 0.1801 0.1530 0.1305 0.0942
0.0942 0.0634 0.0634 0.0057 0.0111 0.0226 0.0226 0.0159 0.0821 0.0755
0.0259 0.0288 0.0364 0.0633 0.0633 0.0413 0.0427 0.0519 0.0519 0.0497
0.0577
free energy = -0.512307422666E+02 energy without entropy= -0.499424449054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 113) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2473364E-02 (-0.5248702E-03)
number of electron 88.0000053 magnetization
augmentation part 1.9150755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2445
1.2022 1.2022 0.8917 0.7553 0.5200 0.5200 0.4369 0.4369 0.4538 0.4538
0.3917 0.3679 0.3679 0.3187 0.2198 0.2148 0.0452 0.1529 0.1261 0.1261
0.0767 0.0767 0.0912 0.0041 0.0310 0.0310 0.0119 0.0152 0.0821 0.0754
0.0704 0.0276 0.0287 0.0327 0.0398 0.0398 0.0623 0.0536 0.0536 0.0517
0.0517 0.0576
free energy = -0.512282689028E+02 energy without entropy= -0.499440195584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 114) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7970794E-02 (-0.1010804E-02)
number of electron 88.0000051 magnetization
augmentation part 1.9068179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
1.4727 1.4727 0.8875 0.7018 0.5594 0.5594 0.4936 0.4936 0.4217 0.4217
0.3962 0.3893 0.3729 0.3729 0.3262 0.2581 0.1805 0.1650 0.1443 0.0190
0.0973 0.0973 0.0939 0.0040 0.0823 0.0785 0.0126 0.0149 0.0343 0.0343
0.0703 0.0286 0.0286 0.0335 0.0401 0.0401 0.0626 0.0489 0.0489 0.0577
0.0514 0.0514 0.0514
free energy = -0.512202981084E+02 energy without entropy= -0.499297918738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 115) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1048742E-01 (-0.1875062E-03)
number of electron 88.0000050 magnetization
augmentation part 1.9042107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
1.9838 1.5798 0.8991 0.6942 0.5915 0.5915 0.4705 0.4705 0.4707 0.4707
0.4066 0.3894 0.3894 0.3098 0.3098 0.3224 0.3224 0.1911 0.1611 0.1367
0.1367 0.0201 0.0865 0.0865 0.0043 0.0297 0.0297 0.0123 0.0156 0.0857
0.0779 0.0265 0.0298 0.0317 0.0703 0.0406 0.0406 0.0430 0.0482 0.0516
0.0606 0.0606 0.0568 0.0568
free energy = -0.512307855302E+02 energy without entropy= -0.499390219085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 116) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9921166E-02 (-0.3983522E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8816097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.3707 0.9356 0.6963 0.6963 0.6081 0.6081 0.5074 0.4112 0.4112 0.3574
0.3574 0.3536 0.3173 0.1206 0.2368 0.1968 0.1968 0.1578 0.1360 0.1210
0.1017 0.0041 0.0041 0.0182 0.0182 0.0803 0.0717 0.0717 0.0259 0.0691
0.0320 0.0335 0.0390 0.0390 0.0453 0.0453 0.0588 0.0588 0.0543 0.0496
free energy = -0.512407066964E+02 energy without entropy= -0.499415123147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 117) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6362258E-02 (-0.8799493E-04)
number of electron 88.0000045 magnetization
augmentation part 1.8744133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2538
1.7349 0.9419 0.7824 0.7824 0.5128 0.5128 0.5152 0.4525 0.4060 0.3660
0.3660 0.3541 0.3336 0.2838 0.2838 0.1101 0.2103 0.1588 0.1441 0.1224
0.1224 0.0959 0.0055 0.0060 0.0178 0.0178 0.0800 0.0710 0.0680 0.0680
0.0254 0.0317 0.0339 0.0380 0.0380 0.0471 0.0471 0.0568 0.0545 0.0545
0.0510
free energy = -0.512470689539E+02 energy without entropy= -0.499480984085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 118) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.4359171E-02 (-0.2243673E-02)
number of electron 88.0000048 magnetization
augmentation part 1.9115642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
1.7038 1.1395 0.6775 0.6775 0.5878 0.5878 0.5265 0.4545 0.4545 0.4563
0.4067 0.3521 0.3521 0.3625 0.3625 0.2247 0.1660 0.1539 0.1181 0.1147
0.0088 0.0834 0.0834 0.0968 0.0032 0.0813 0.0130 0.0730 0.0707 0.0484
0.0484 0.0224 0.0255 0.0289 0.0320 0.0396 0.0396 0.0591 0.0591 0.0560
0.0517 0.0517
free energy = -0.512427097830E+02 energy without entropy= -0.499579854990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 119) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.5449901E-02 (-0.6709162E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9189095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.7023 1.2986 0.6781 0.6781 0.5876 0.5876 0.5675 0.4839 0.4839 0.1287
0.4407 0.3600 0.3600 0.3979 0.3644 0.3596 0.3283 0.2246 0.1578 0.1578
0.1207 0.1045 0.0017 0.0860 0.0860 0.0071 0.0126 0.0768 0.0190 0.0687
0.0687 0.0257 0.0457 0.0457 0.0307 0.0320 0.0394 0.0394 0.0567 0.0567
0.0500 0.0555 0.0555
free energy = -0.512372598824E+02 energy without entropy= -0.499562236415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 120) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1272526E-02 (-0.6713999E-04)
number of electron 88.0000046 magnetization
augmentation part 1.9152618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
1.7016 1.3182 0.8622 0.8622 0.7028 0.7028 0.2973 0.4894 0.4894 0.5132
0.4381 0.3575 0.3575 0.3848 0.3848 0.3625 0.2905 0.2905 0.2373 0.1611
0.1611 0.1201 0.1062 0.0016 0.0034 0.0921 0.0134 0.0193 0.0785 0.0709
0.0691 0.0691 0.0263 0.0288 0.0310 0.0445 0.0445 0.0389 0.0389 0.0570
0.0570 0.0483 0.0547 0.0525
free energy = -0.512359873569E+02 energy without entropy= -0.499543737171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 121) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1099924E-02 (-0.3299155E-05)
number of electron 88.0000046 magnetization
augmentation part 1.9154014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2399
1.2208 0.8705 0.8705 0.4301 0.5626 0.4924 0.4924 0.4982 0.3671 0.3671
0.3843 0.3843 0.3826 0.3416 0.2786 0.2079 0.1473 0.1473 0.1328 0.1328
0.0024 0.0035 0.0771 0.0771 0.0742 0.0742 0.0149 0.0696 0.0204 0.0268
0.0268 0.0413 0.0413 0.0368 0.0368 0.0417 0.0611 0.0488 0.0544 0.0563
free energy = -0.512370872809E+02 energy without entropy= -0.499555201768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 122) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4787640E-03 (-0.5226833E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9313907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.2229 0.8816 0.8816 0.4856 0.6121 0.4979 0.4979 0.4516 0.4516 0.3797
0.3797 0.4017 0.3761 0.3362 0.2879 0.2093 0.1617 0.1617 0.1261 0.1163
0.0028 0.0035 0.0147 0.0751 0.0751 0.0789 0.0789 0.0204 0.0711 0.0711
0.0269 0.0269 0.0434 0.0434 0.0365 0.0379 0.0379 0.0570 0.0541 0.0489
0.0489
free energy = -0.512375660449E+02 energy without entropy= -0.499619221447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 123) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8245964E-02 (-0.1817433E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9228128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.5302 0.9434 0.9434 0.5518 0.6344 0.5238 0.5238 0.4488 0.4488 0.3730
0.3730 0.4038 0.3783 0.3100 0.2780 0.2780 0.1825 0.1825 0.1520 0.1286
0.0055 0.1099 0.0047 0.0143 0.0217 0.0217 0.0772 0.0772 0.0777 0.0271
0.0359 0.0359 0.0412 0.0412 0.0617 0.0617 0.0616 0.0616 0.0437 0.0437
0.0552 0.0524
free energy = -0.512293200806E+02 energy without entropy= -0.499522903148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 124) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1806658E-02 (-0.2353740E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9082017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2597
1.5620 0.9622 0.9622 0.6585 0.6144 0.5633 0.5633 0.4602 0.4602 0.3749
0.3749 0.3859 0.3859 0.3654 0.3421 0.2357 0.2357 0.2355 0.1567 0.1380
0.1147 0.0071 0.1067 0.0048 0.0141 0.0181 0.0788 0.0744 0.0679 0.0679
0.0279 0.0326 0.0326 0.0440 0.0440 0.0388 0.0388 0.0559 0.0559 0.0590
0.0444 0.0495 0.0534
free energy = -0.512311267386E+02 energy without entropy= -0.499441692295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 125) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4353032E-02 (-0.2262376E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9134675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
1.5816 0.9737 0.9737 0.6255 0.6255 0.5986 0.2338 0.2338 0.4354 0.4354
0.4571 0.4571 0.3965 0.3965 0.3777 0.3777 0.2544 0.2544 0.2372 0.1575
0.1384 0.1070 0.0016 0.0673 0.0673 0.0045 0.0944 0.0142 0.0187 0.0849
0.0757 0.0275 0.0591 0.0591 0.0657 0.0325 0.0356 0.0406 0.0406 0.0467
0.0467 0.0537 0.0537 0.0537
free energy = -0.512354797704E+02 energy without entropy= -0.499509601906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 126) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1018957E-02 (-0.5394898E-05)
number of electron 88.0000047 magnetization
augmentation part 1.9111961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2304
1.2335 0.7752 0.7752 0.5054 0.5054 0.5212 0.5212 0.4722 0.4301 0.4301
0.3874 0.1254 0.1254 0.3229 0.2519 0.2394 0.2394 0.1334 0.1334 0.0915
0.0915 0.0027 0.0027 0.1052 0.0148 0.0185 0.0737 0.0737 0.0788 0.0723
0.0300 0.0362 0.0362 0.0424 0.0424 0.0619 0.0565 0.0565 0.0548 0.0455
free energy = -0.512344608135E+02 energy without entropy= -0.499484068327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 127) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1359382E-02 (-0.1062698E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9094954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
1.2156 0.7663 0.7663 0.6308 0.6308 0.5205 0.5205 0.4851 0.4221 0.4221
0.3903 0.3390 0.2889 0.2300 0.2300 0.2325 0.1012 0.1012 0.1271 0.1271
0.0970 0.0970 0.0028 0.0028 0.0857 0.0640 0.0640 0.0149 0.0190 0.0780
0.0701 0.0301 0.0589 0.0589 0.0590 0.0389 0.0389 0.0404 0.0473 0.0473
0.0450
free energy = -0.512358201956E+02 energy without entropy= -0.499500246290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 128) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4926302E-03 (-0.2193553E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9041643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
1.4411 0.8512 0.8512 0.5973 0.5973 0.5327 0.5327 0.4860 0.4276 0.4276
0.3949 0.3949 0.3371 0.1356 0.1356 0.2567 0.2567 0.2427 0.1289 0.1289
0.1079 0.1005 0.0028 0.0028 0.0562 0.0562 0.0150 0.0191 0.0707 0.0707
0.0734 0.0598 0.0598 0.0590 0.0590 0.0299 0.0431 0.0431 0.0374 0.0408
0.0408 0.0454
free energy = -0.512363128258E+02 energy without entropy= -0.499469492649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 129) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1124781E-02 (-0.2967352E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9092025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2604
1.4167 1.2837 0.7222 0.7222 0.5919 0.5919 0.5213 0.5213 0.4845 0.3908
0.3908 0.3901 0.3901 0.3039 0.3039 0.2695 0.2695 0.1775 0.1775 0.1260
0.1208 0.1098 0.0421 0.0421 0.0027 0.0027 0.0907 0.0149 0.0190 0.0738
0.0285 0.0556 0.0556 0.0631 0.0603 0.0603 0.0420 0.0420 0.0356 0.0493
0.0493 0.0503 0.0408
free energy = -0.512374376067E+02 energy without entropy= -0.499500485200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 130) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1750140E-02 (-0.9593580E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9129580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2730
1.5623 1.2839 1.0794 0.5877 0.5877 0.7196 0.5673 0.5673 0.4963 0.4019
0.4019 0.3952 0.3952 0.3494 0.2670 0.2670 0.2466 0.1785 0.1785 0.1805
0.0682 0.0682 0.1240 0.1171 0.1042 0.0021 0.0021 0.0140 0.0835 0.0188
0.0775 0.0285 0.0425 0.0425 0.0331 0.0420 0.0420 0.0424 0.0633 0.0609
0.0609 0.0549 0.0549 0.0503
free energy = -0.512356874664E+02 energy without entropy= -0.499506499266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 131) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1977495E-02 (-0.2632425E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9132788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.4988 0.9070 0.9070 0.5748 0.5748 0.6867 0.5159 0.5159 0.3975 0.3923
0.3544 0.3544 0.2994 0.2994 0.2177 0.2177 0.1765 0.1765 0.1209 0.1209
0.0022 0.0214 0.0214 0.0078 0.0627 0.0627 0.0782 0.0782 0.0172 0.0644
0.0288 0.0304 0.0304 0.0392 0.0392 0.0443 0.0443 0.0544 0.0544 0.0561
free energy = -0.512337099713E+02 energy without entropy= -0.499488166817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 132) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2792753E-02 (-0.3974244E-03)
number of electron 88.0000045 magnetization
augmentation part 1.8958918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
1.4934 1.1514 1.1514 0.5431 0.5431 0.5676 0.5676 0.5090 0.4059 0.4059
0.3649 0.3649 0.3015 0.3015 0.2477 0.2477 0.1759 0.1759 0.1277 0.1212
0.0964 0.0042 0.0042 0.0222 0.0222 0.0777 0.0602 0.0602 0.0160 0.0646
0.0646 0.0294 0.0294 0.0289 0.0575 0.0575 0.0394 0.0394 0.0444 0.0444
0.0546
free energy = -0.512365027246E+02 energy without entropy= -0.499470363661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 133) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.5674082E-02 (-0.2501502E-03)
number of electron 88.0000046 magnetization
augmentation part 1.9042589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
1.4946 1.1641 1.1641 0.5931 0.5931 0.6300 0.4908 0.4655 0.4396 0.4396
0.3766 0.3766 0.3494 0.2824 0.2824 0.2397 0.2397 0.1686 0.1686 0.1180
0.1180 0.0043 0.0043 0.0237 0.0237 0.0162 0.0757 0.0751 0.0572 0.0572
0.0274 0.0274 0.0289 0.0643 0.0393 0.0393 0.0453 0.0453 0.0577 0.0577
0.0584 0.0533
free energy = -0.512421768068E+02 energy without entropy= -0.499530928516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 134) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1927476E-02 (-0.6295636E-04)
number of electron 88.0000047 magnetization
augmentation part 1.9128845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2729
1.6439 1.2535 1.2535 0.5329 0.5329 0.6658 0.5328 0.4890 0.4890 0.4131
0.4044 0.3810 0.3810 0.3046 0.2510 0.2510 0.2625 0.2625 0.1621 0.1621
0.1218 0.1191 0.0043 0.0043 0.0768 0.0264 0.0264 0.0158 0.0531 0.0531
0.0288 0.0288 0.0286 0.0631 0.0631 0.0393 0.0393 0.0462 0.0462 0.0535
0.0535 0.0573 0.0573
free energy = -0.512402493311E+02 energy without entropy= -0.499555374073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 135) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.3883053E-02 (-0.8391833E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9196958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2787
1.6998 1.2681 1.2681 0.6795 0.4925 0.4925 0.5511 0.5511 0.4857 0.4085
0.4085 0.4124 0.3020 0.3020 0.3852 0.3319 0.3272 0.2849 0.2115 0.1551
0.1407 0.1219 0.1219 0.0045 0.0045 0.0283 0.0283 0.0163 0.0753 0.0274
0.0274 0.0283 0.0383 0.0383 0.0433 0.0433 0.0617 0.0617 0.0618 0.0618
0.0442 0.0575 0.0533 0.0533
free energy = -0.512363662777E+02 energy without entropy= -0.499545882298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 136) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.3722072E-02 (-0.3663080E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9203054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
1.3331 1.3331 0.7258 0.7258 0.5327 0.4930 0.3421 0.3421 0.4311 0.3595
0.3595 0.1404 0.1404 0.3222 0.2707 0.2302 0.1753 0.1753 0.1486 0.0007
0.1112 0.0880 0.0880 0.0968 0.0101 0.0140 0.0276 0.0276 0.0719 0.0664
0.0605 0.0605 0.0570 0.0570 0.0538 0.0538 0.0352 0.0394 0.0426 0.0413
free energy = -0.512326442062E+02 energy without entropy= -0.499510766633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 137) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8576345E-03 (-0.6278785E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9015255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.5125 1.1689 0.9317 0.6179 0.6179 0.3475 0.3475 0.4767 0.4356 0.3714
0.3714 0.3528 0.3229 0.2679 0.1351 0.1351 0.1891 0.1891 0.1465 0.1443
0.1050 0.0729 0.0729 0.0008 0.0872 0.0140 0.0140 0.0718 0.0300 0.0300
0.0290 0.0566 0.0566 0.0480 0.0480 0.0373 0.0398 0.0566 0.0566 0.0562
0.0514
free energy = -0.512335018407E+02 energy without entropy= -0.499392865880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 138) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9485229E-02 (-0.1150514E-03)
number of electron 88.0000047 magnetization
augmentation part 1.8900966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2519
1.5671 1.1056 0.9079 0.6684 0.6684 0.3242 0.3598 0.3598 0.4719 0.4105
0.4105 0.3709 0.3709 0.3350 0.3350 0.2111 0.2111 0.1876 0.0454 0.1361
0.1059 0.1059 0.0009 0.0807 0.0807 0.0134 0.0134 0.0199 0.0766 0.0281
0.0698 0.0358 0.0358 0.0451 0.0451 0.0407 0.0444 0.0521 0.0521 0.0601
0.0601 0.0573
free energy = -0.512429870697E+02 energy without entropy= -0.499456270534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 139) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1272537E-02 (-0.3934506E-04)
number of electron 88.0000048 magnetization
augmentation part 1.8950941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
1.5435 1.5435 1.0392 0.6201 0.7287 0.7287 0.5360 0.4013 0.4013 0.4727
0.3829 0.3829 0.3747 0.3304 0.3304 0.2071 0.2071 0.1975 0.1975 0.1396
0.0292 0.1031 0.1031 0.0004 0.0811 0.0811 0.0124 0.0145 0.0724 0.0198
0.0277 0.0372 0.0372 0.0311 0.0499 0.0499 0.0642 0.0589 0.0589 0.0420
0.0420 0.0467 0.0532
free energy = -0.512417145327E+02 energy without entropy= -0.499456637875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 140) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1438465E-02 (-0.1252717E-04)
number of electron 88.0000048 magnetization
augmentation part 1.8990589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
1.5693 1.5693 0.9794 0.5633 0.7386 0.7386 0.5867 0.3946 0.3946 0.4540
0.4540 0.4489 0.3716 0.3716 0.3586 0.3586 0.1985 0.1985 0.1947 0.0500
0.1427 0.1091 0.1091 0.1027 0.0006 0.0816 0.0816 0.0100 0.0162 0.0186
0.0715 0.0403 0.0403 0.0301 0.0319 0.0319 0.0469 0.0469 0.0631 0.0578
0.0578 0.0528 0.0457 0.0428
free energy = -0.512402760678E+02 energy without entropy= -0.499453931697E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 141) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.4589596E-03 (-0.1788439E-05)
number of electron 88.0000048 magnetization
augmentation part 1.8991923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.3017 0.7826 0.5915 0.5310 0.4889 0.4889 0.4192 0.4192 0.3589 0.3589
0.2608 0.2608 0.2750 0.2750 0.1568 0.1568 0.1639 0.1639 0.1543 0.1403
0.0167 0.0167 0.0808 0.0808 0.0674 0.0674 0.0217 0.0217 0.0238 0.0301
0.0301 0.0704 0.0704 0.0343 0.0406 0.0510 0.0510 0.0504 0.0618 0.0610
free energy = -0.512398171081E+02 energy without entropy= -0.499448254163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 142) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3496345E-02 (-0.4322868E-02)
number of electron 88.0000052 magnetization
augmentation part 1.8732337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
1.3959 0.7841 0.6894 0.5501 0.5501 0.4755 0.4164 0.4164 0.3446 0.3446
0.3656 0.2969 0.2969 0.3216 0.2890 0.1399 0.1399 0.1622 0.1622 0.1371
0.1371 0.0127 0.0127 0.0152 0.0240 0.0286 0.0286 0.0660 0.0660 0.0759
0.0759 0.0757 0.0335 0.0335 0.0411 0.0491 0.0491 0.0493 0.0591 0.0591
0.0619
free energy = -0.512433134534E+02 energy without entropy= -0.499086994914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 143) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1574366E-01 (-0.4025155E-02)
number of electron 88.0000050 magnetization
augmentation part 1.8915600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
1.5212 0.7225 0.7225 0.6935 0.5050 0.5050 0.4532 0.4532 0.1884 0.1884
0.3775 0.3775 0.3558 0.2958 0.2958 0.2844 0.2844 0.2889 0.1538 0.1538
0.1506 0.0106 0.0106 0.0806 0.0806 0.0186 0.0754 0.0304 0.0304 0.0278
0.0278 0.0640 0.0640 0.0623 0.0594 0.0594 0.0523 0.0523 0.0340 0.0489
0.0435 0.0393
free energy = -0.512590571152E+02 energy without entropy= -0.499522334509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 144) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1018137E-01 (-0.6069514E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8553533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2542
1.7526 0.8058 0.8058 0.5753 0.5753 0.5686 0.5361 0.2478 0.2478 0.4223
0.4223 0.3773 0.3773 0.2886 0.2886 0.3563 0.2825 0.2825 0.2814 0.1549
0.1455 0.1455 0.0069 0.0135 0.0823 0.0823 0.0202 0.0747 0.0678 0.0678
0.0309 0.0309 0.0633 0.0583 0.0583 0.0494 0.0494 0.0508 0.0292 0.0354
0.0354 0.0433 0.0402
free energy = -0.512692384830E+02 energy without entropy= -0.499382601849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 145) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7936297E-02 (-0.4241698E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8760085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2693
1.7375 1.1278 0.8042 0.8042 0.5590 0.5590 0.4702 0.4702 0.4785 0.4227
0.4227 0.3983 0.3983 0.3547 0.3170 0.3170 0.2821 0.2821 0.1009 0.1009
0.1744 0.1431 0.1431 0.0189 0.0189 0.0875 0.0141 0.0262 0.0262 0.0251
0.0315 0.0755 0.0708 0.0708 0.0607 0.0607 0.0631 0.0584 0.0523 0.0523
0.0478 0.0380 0.0430 0.0407
free energy = -0.512613021861E+02 energy without entropy= -0.499393528162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 146) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1971076E-02 (-0.6474291E-04)
number of electron 88.0000047 magnetization
augmentation part 1.8829212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2167
1.1559 0.8182 0.6674 0.3789 0.3789 0.4170 0.4170 0.4345 0.3994 0.3994
0.1635 0.1635 0.3401 0.3111 0.2700 0.2700 0.1961 0.1961 0.1366 0.1366
0.1013 0.1013 0.0203 0.0203 0.0822 0.0190 0.0190 0.0744 0.0547 0.0547
0.0335 0.0335 0.0411 0.0411 0.0614 0.0614 0.0572 0.0423 0.0500 0.0478
free energy = -0.512632732620E+02 energy without entropy= -0.499448601200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 147) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2703676E-02 (-0.2979517E-03)
number of electron 88.0000048 magnetization
augmentation part 1.9015873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.2442 1.0756 0.7218 0.4404 0.4404 0.4762 0.4762 0.4039 0.3968 0.3968
0.3056 0.3056 0.3188 0.2844 0.2844 0.1489 0.1489 0.1900 0.1543 0.1543
0.1285 0.1140 0.0203 0.0203 0.0852 0.0852 0.0176 0.0197 0.0725 0.0331
0.0331 0.0528 0.0528 0.0405 0.0405 0.0619 0.0555 0.0555 0.0560 0.0467
0.0411
free energy = -0.512659769380E+02 energy without entropy= -0.499534567609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 148) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5459626E-02 (-0.9522176E-04)
number of electron 88.0000048 magnetization
augmentation part 1.8973339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
1.5749 1.1541 0.7042 0.4809 0.4809 0.4788 0.4047 0.4047 0.4036 0.4036
0.1537 0.1537 0.3656 0.3297 0.2941 0.2941 0.2823 0.2075 0.2075 0.1577
0.1369 0.1369 0.0197 0.0197 0.0845 0.0845 0.0186 0.0186 0.0730 0.0534
0.0534 0.0616 0.0564 0.0564 0.0571 0.0312 0.0386 0.0386 0.0477 0.0474
0.0408 0.0355
free energy = -0.512714365641E+02 energy without entropy= -0.499591020184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 149) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1954680E-02 (-0.6272340E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9000971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2584
1.7286 1.0826 0.8070 0.6132 0.6132 0.4215 0.4215 0.2250 0.2250 0.4591
0.4390 0.4061 0.4061 0.3716 0.3299 0.2901 0.2901 0.2827 0.2011 0.2011
0.1386 0.1386 0.0884 0.0884 0.0201 0.0201 0.0799 0.0184 0.0184 0.0734
0.0643 0.0520 0.0520 0.0312 0.0386 0.0386 0.0338 0.0584 0.0584 0.0386
0.0503 0.0503 0.0436
free energy = -0.512733912439E+02 energy without entropy= -0.499640807253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 150) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1308352E-02 (-0.5872625E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9040583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
2.0898 1.1990 0.7694 0.7694 0.6791 0.4131 0.4131 0.2643 0.2643 0.4459
0.4459 0.4125 0.4125 0.3491 0.3491 0.3159 0.3159 0.3198 0.2782 0.1871
0.1871 0.1377 0.1377 0.0993 0.0781 0.0781 0.0213 0.0213 0.0173 0.0218
0.0732 0.0312 0.0338 0.0384 0.0384 0.0570 0.0570 0.0391 0.0625 0.0601
0.0493 0.0493 0.0535 0.0449
free energy = -0.512746995961E+02 energy without entropy= -0.499670961931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 151) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1685216E-02 (-0.3572989E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9043738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
1.5902 0.5973 0.5973 0.5870 0.4878 0.4565 0.4565 0.4162 0.4162 0.3031
0.3031 0.3342 0.3342 0.3229 0.1797 0.1797 0.2070 0.1250 0.1250 0.1467
0.1264 0.0837 0.0837 0.0730 0.0730 0.0753 0.0169 0.0169 0.0208 0.0635
0.0578 0.0578 0.0454 0.0454 0.0485 0.0286 0.0306 0.0399 0.0399 0.0353
free energy = -0.512763848117E+02 energy without entropy= -0.499708557776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 152) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8548296E-03 (-0.4064092E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9054468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2354
1.6547 0.6834 0.5995 0.5431 0.5431 0.5003 0.4358 0.4358 0.1995 0.1995
0.3786 0.3786 0.3049 0.3049 0.3182 0.3182 0.2286 0.2286 0.1319 0.1319
0.1014 0.1014 0.0167 0.0167 0.0885 0.0777 0.0777 0.0753 0.0704 0.0208
0.0607 0.0569 0.0569 0.0444 0.0444 0.0484 0.0286 0.0410 0.0385 0.0343
0.0303
free energy = -0.512772396413E+02 energy without entropy= -0.499704089217E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 153) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5941536E-03 (-0.1541819E-04)
number of electron 88.0000048 magnetization
augmentation part 1.9066620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2449
1.5618 1.0238 0.6384 0.5823 0.5095 0.5095 0.4693 0.4348 0.3904 0.3904
0.2065 0.2065 0.3722 0.3080 0.3080 0.3236 0.2894 0.2252 0.1840 0.1072
0.1072 0.1139 0.0986 0.0986 0.0178 0.0178 0.0771 0.0771 0.0694 0.0694
0.0205 0.0280 0.0280 0.0313 0.0567 0.0567 0.0587 0.0445 0.0445 0.0490
0.0377 0.0409
free energy = -0.512778337948E+02 energy without entropy= -0.499729077953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 154) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9486806E-04 (-0.2831331E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9063655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2625
1.4236 1.4236 1.0257 0.6311 0.5303 0.5303 0.4770 0.4327 0.3945 0.3945
0.3949 0.3690 0.3344 0.3344 0.2607 0.2607 0.1562 0.1562 0.1930 0.1930
0.1161 0.1161 0.1147 0.0995 0.0844 0.0844 0.0165 0.0165 0.0807 0.0202
0.0222 0.0680 0.0680 0.0312 0.0456 0.0456 0.0369 0.0391 0.0420 0.0560
0.0560 0.0580 0.0537
free energy = -0.512779286629E+02 energy without entropy= -0.499736197203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 155) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9124889E-04 (-0.1189608E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9071371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
1.8696 1.8696 1.1479 0.8973 0.6427 0.5023 0.5023 0.4328 0.3755 0.3755
0.2052 0.2052 0.4006 0.3856 0.3694 0.3401 0.3259 0.2590 0.2590 0.2079
0.2079 0.1145 0.1145 0.0726 0.0726 0.0949 0.0124 0.0804 0.0174 0.0211
0.0229 0.0471 0.0471 0.0299 0.0689 0.0368 0.0391 0.0400 0.0634 0.0578
0.0578 0.0526 0.0526 0.0478
free energy = -0.512780199118E+02 energy without entropy= -0.499737049826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 156) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1084394E-03 (-0.5669089E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9057275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2629
1.6827 1.6827 0.5508 0.5508 0.4968 0.4968 0.2502 0.2502 0.4103 0.3515
0.3515 0.3622 0.3622 0.3132 0.2788 0.2637 0.2637 0.2216 0.1614 0.1258
0.1258 0.0682 0.0682 0.0876 0.0876 0.0163 0.0163 0.0752 0.0208 0.0252
0.0610 0.0592 0.0592 0.0569 0.0569 0.0454 0.0450 0.0450 0.0328 0.0372
free energy = -0.512781283512E+02 energy without entropy= -0.499734378048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 157) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.7555494E-04 (-0.1775401E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9048984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2683
1.7846 1.7846 0.5872 0.5555 0.5555 0.4829 0.2414 0.2414 0.4212 0.3829
0.3829 0.3605 0.3605 0.3004 0.3004 0.3146 0.2847 0.2083 0.1655 0.0657
0.0657 0.1268 0.1268 0.1039 0.0162 0.0162 0.0206 0.0256 0.0793 0.0793
0.0759 0.0328 0.0369 0.0399 0.0451 0.0451 0.0525 0.0525 0.0639 0.0550
0.0581
free energy = -0.512782039062E+02 energy without entropy= -0.499734029608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 158) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2815599E-04 (-0.1777780E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9056202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
2.3818 1.8854 0.6713 0.6713 0.5829 0.2471 0.2471 0.4608 0.4185 0.3836
0.3836 0.3563 0.3563 0.3466 0.3110 0.3110 0.3150 0.2627 0.1880 0.0685
0.0685 0.1294 0.1191 0.1191 0.0808 0.0808 0.0164 0.0164 0.0762 0.0206
0.0252 0.0655 0.0587 0.0587 0.0538 0.0538 0.0343 0.0343 0.0399 0.0399
0.0456 0.0456
free energy = -0.512782320622E+02 energy without entropy= -0.499737211085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 159) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4607914E-04 (-0.1176132E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9052997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
2.5777 1.5124 1.5124 0.6422 0.6422 0.5966 0.4504 0.4166 0.2150 0.2150
0.3568 0.3568 0.3746 0.3746 0.2957 0.2957 0.3369 0.3227 0.2627 0.1833
0.0828 0.0828 0.1191 0.1191 0.1008 0.1008 0.0163 0.0163 0.0767 0.0723
0.0217 0.0237 0.0608 0.0608 0.0540 0.0540 0.0338 0.0338 0.0547 0.0397
0.0448 0.0448 0.0442
free energy = -0.512782781413E+02 energy without entropy= -0.499735196863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 160) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3141193E-04 (-0.7746156E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9055571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3315
3.2308 1.5051 1.5051 1.0917 0.6512 0.5907 0.4409 0.4409 0.3567 0.3567
0.3930 0.3680 0.2855 0.2855 0.3415 0.3415 0.3242 0.1677 0.1677 0.1778
0.1778 0.1832 0.1557 0.0945 0.0160 0.0160 0.0654 0.0654 0.0222 0.0239
0.0824 0.0483 0.0483 0.0748 0.0722 0.0303 0.0389 0.0389 0.0617 0.0447
0.0447 0.0523 0.0523 0.0563
free energy = -0.512783095532E+02 energy without entropy= -0.499738540402E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 161) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3659294E-04 (-0.7858284E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9053557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
1.7618 0.9714 0.9714 0.6728 0.6122 0.4403 0.4403 0.3998 0.3206 0.3206
0.3534 0.3284 0.3284 0.3014 0.2664 0.1922 0.1922 0.2214 0.1881 0.1282
0.0996 0.0118 0.0777 0.0777 0.0176 0.0757 0.0709 0.0629 0.0629 0.0244
0.0311 0.0311 0.0314 0.0592 0.0510 0.0510 0.0389 0.0437 0.0482 0.0462
free energy = -0.512783461462E+02 energy without entropy= -0.499737412708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 162) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1810670E-04 (-0.1027964E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9063507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2698
1.7543 1.0219 0.9594 0.9594 0.6425 0.4622 0.4346 0.3867 0.3867 0.3350
0.3350 0.3415 0.3415 0.3391 0.3076 0.2363 0.1996 0.1996 0.1702 0.1498
0.1208 0.0120 0.0175 0.0867 0.0209 0.0745 0.0745 0.0757 0.0714 0.0282
0.0309 0.0323 0.0512 0.0512 0.0602 0.0565 0.0565 0.0379 0.0484 0.0451
0.0451
free energy = -0.512783280395E+02 energy without entropy= -0.499739529801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 163) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2661129E-04 (-0.8022823E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9060342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3236
2.9384 1.5337 1.5337 0.9040 0.6118 0.5384 0.4514 0.4059 0.3290 0.3290
0.3844 0.3844 0.3392 0.3392 0.3403 0.3078 0.1987 0.1987 0.1968 0.1449
0.1249 0.1102 0.0131 0.0827 0.0759 0.0518 0.0518 0.0674 0.0674 0.0178
0.0199 0.0657 0.0293 0.0293 0.0331 0.0602 0.0565 0.0519 0.0501 0.0368
0.0459 0.0400
free energy = -0.512783546508E+02 energy without entropy= -0.499737464900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 164) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.5772275E-04 (-0.1542313E-05)
number of electron 88.0000048 magnetization
augmentation part 1.9052454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
2.9847 1.5877 1.5877 0.9341 0.7997 0.6160 0.4919 0.4524 0.3927 0.3927
0.3290 0.3290 0.3704 0.3413 0.3413 0.3354 0.2898 0.2029 0.2029 0.2032
0.1423 0.1330 0.0894 0.0133 0.0170 0.0195 0.0762 0.0762 0.0719 0.0719
0.0533 0.0533 0.0577 0.0577 0.0291 0.0291 0.0325 0.0353 0.0391 0.0433
0.0471 0.0583 0.0583
free energy = -0.512784123735E+02 energy without entropy= -0.499735131723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 165) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1151668E-04 (-0.3359449E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9053968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
3.2902 2.1129 1.6399 1.0701 0.7317 0.7317 0.6119 0.4735 0.4364 0.3228
0.3228 0.3872 0.3391 0.3391 0.3635 0.3490 0.3409 0.2844 0.1954 0.1954
0.1859 0.1376 0.1142 0.0122 0.0895 0.0191 0.0170 0.0770 0.0770 0.0722
0.0722 0.0304 0.0304 0.0333 0.0333 0.0594 0.0594 0.0590 0.0553 0.0553
0.0454 0.0454 0.0446 0.0365
free energy = -0.512784238902E+02 energy without entropy= -0.499735761386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 166) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1063020E-04 (-0.2313748E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9055657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3008
2.1222 2.1222 1.0748 0.7477 0.5452 0.4004 0.4004 0.3879 0.3201 0.3201
0.3542 0.3542 0.3440 0.3142 0.2435 0.2175 0.2175 0.1696 0.1696 0.1664
0.1251 0.0835 0.0779 0.0779 0.0152 0.0194 0.0207 0.0207 0.0555 0.0555
0.0665 0.0313 0.0609 0.0568 0.0568 0.0490 0.0490 0.0380 0.0380 0.0414
free energy = -0.512784345204E+02 energy without entropy= -0.499735969528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 167) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1697292E-05 (-0.1903217E-06)
number of electron 88.0000048 magnetization
augmentation part 1.9055657 magnetization
free energy = -0.512784362177E+02 energy without entropy= -0.499736107465E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0441 2 -93.7603 3 -62.4333 4 -62.0746 5 -62.9185
6 -62.5306 7 -61.9766 8 -62.3275 9 -62.0698 10 -59.6402
11 -80.1822 12 -80.0473 13 -79.8316 14 -79.9792 15 -43.2996
16 -41.8454 17 -41.4631 18 -41.5091 19 -44.1554 20 -42.2574
21 -41.6409 22 -41.9974 23 -44.2296 24 -41.6976 25 -43.7648
26 -41.6318 27 -49.2883 28 -41.6531 29 -41.4313 30 -41.6383
31 -41.5023 32 -41.6761 33 -41.4709 34 -41.5953 35 -41.8327
36 -44.8397 37 -49.4205 38 -43.3031
E-fermi : -5.7733 XC(G=0): -2.0606 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7646 2.00000
2 -20.6643 2.00000
3 -20.6438 2.00000
4 -20.5998 2.00000
5 -16.5854 2.00000
6 -16.5607 2.00000
7 -16.3032 2.00000
8 -16.2963 2.00000
9 -16.1165 2.00000
10 -15.8119 2.00000
11 -15.2569 2.00000
12 -14.8754 2.00000
13 -14.2563 2.00000
14 -12.7007 2.00000
15 -11.1066 2.00000
16 -8.4848 2.00000
17 -8.0493 2.00000
18 -8.0451 2.00000
19 -8.0343 2.00000
20 -7.9872 2.00000
21 -7.8393 2.00000
22 -6.8101 2.00000
23 -6.2021 2.00978
24 -6.0284 2.07018
25 -6.0183 2.07092
26 -5.9573 2.02940
27 -5.9143 1.92318
28 -5.8947 1.84607
29 -5.8876 1.81362
30 -5.8753 1.75071
31 -5.8700 1.72131
32 -5.8590 1.65671
33 -5.8530 1.61874
34 -5.8406 1.53538
35 -5.8358 1.50129
36 -5.8268 1.43509
37 -5.8240 1.41395
38 -5.8158 1.35011
39 -5.8151 1.34475
40 -5.8031 1.24891
41 -5.7874 1.11823
42 -5.7863 1.10981
43 -5.7799 1.05559
44 -5.7677 0.95200
45 -5.7606 0.89267
46 -5.7531 0.82973
47 -5.7499 0.80310
48 -5.7302 0.64432
49 -5.7255 0.60737
50 -5.7248 0.60212
51 -5.7214 0.57674
52 -5.7179 0.55037
53 -5.7132 0.51569
54 -5.7006 0.42751
55 -5.6983 0.41188
56 -5.6969 0.40251
57 -5.6949 0.38927
58 -5.6916 0.36843
59 -5.6905 0.36134
60 -5.6878 0.34444
61 -5.6730 0.25765
62 -5.6645 0.21342
63 -5.6422 0.11290
64 -5.6345 0.08442
65 -5.6238 0.04909
66 -5.5945 -0.02073
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.886 0.000 0.000 0.000 0.000 0.000 0.000
27.886 38.925 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.001 0.001 8.206 0.001 0.001
0.000 0.000 0.001 4.398 0.000 0.001 8.208 0.000
0.000 0.000 0.001 0.000 4.397 0.001 0.000 8.206
0.000 0.001 8.206 0.001 0.001 15.324 0.002 0.002
0.000 0.000 0.001 8.208 0.000 0.002 15.327 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.530 0.184 -0.026 0.000 0.008 0.004 0.002 -0.001
0.184 0.023 0.010 -0.006 -0.004 0.001 0.000 -0.000
-0.026 0.010 0.492 -0.035 -0.034 0.029 -0.001 -0.001
0.000 -0.006 -0.035 0.442 -0.003 -0.001 0.027 -0.000
0.008 -0.004 -0.034 -0.003 0.507 -0.001 -0.000 0.030
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.002 0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.030 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -182.76536 -199.25214 -125.64414 -126.06023 -132.42713 -20.16530
Hartree 795.74332 778.73943 769.56316 -81.22235 -55.17229 -27.09420
E(xc) -297.47132 -297.72844 -297.39995 -0.56187 -0.25478 0.22132
Local -1489.42274 -1451.13314 -1514.76295 207.38221 180.96380 37.23941
n-local -23.99299 -13.06293 -10.28196 2.55857 -2.78800 -2.24359
augment 11.00114 11.46613 11.79565 0.08912 -0.22388 0.61810
Kinetic 1179.16378 1156.00169 1155.82297 1.67016 5.21771 8.82926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8378691 -9.0630983 -5.0009233 3.8556062 -4.6845794 -2.5949883
in kB -0.5948671 -2.9334729 -1.6186598 1.2479525 -1.5162681 -0.8399255
external PRESSURE = -1.7156666 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.233E+01 -.107E+01 0.108E+02 -.234E+01 0.932E+00 -.109E+02 0.136E-01 0.197E+00 0.176E+00 0.299E-03 0.277E-03 -.309E-03
0.928E+01 -.538E+02 0.111E+03 -.906E+01 0.474E+02 -.984E+02 -.342E+00 0.111E+02 -.222E+02 -.123E-03 0.129E-02 -.179E-02
-.297E+01 0.410E+02 0.234E+01 0.371E+01 -.485E+02 -.224E+01 -.103E+01 0.793E+01 -.291E-01 0.916E-03 0.714E-03 -.152E-02
0.181E+02 -.172E+02 0.991E+01 -.281E+02 0.303E+02 -.154E+02 0.101E+02 -.132E+02 0.557E+01 -.132E-02 0.668E-03 0.945E-03
-.600E+01 -.301E+01 0.671E+01 0.609E+01 0.273E+01 -.680E+01 -.133E+00 0.442E+00 0.148E+00 -.130E-02 0.969E-03 -.263E-02
0.111E+02 -.280E+01 0.446E+01 -.164E+02 0.464E+01 -.142E+02 0.690E+01 -.259E+01 0.129E+02 -.139E-02 -.990E-03 -.570E-03
0.169E+02 -.175E+02 0.198E+02 -.302E+02 0.260E+02 -.299E+02 0.124E+02 -.790E+01 0.932E+01 0.109E-02 -.901E-03 0.654E-04
0.330E+01 -.178E+01 0.200E+02 -.149E+01 0.335E+01 -.327E+02 -.224E+01 -.197E+01 0.158E+02 -.151E-02 -.110E-02 -.133E-02
-.193E+02 0.470E+01 -.285E+01 0.344E+02 -.659E+01 -.581E+01 -.153E+02 0.195E+01 0.876E+01 0.199E-02 0.188E-02 0.197E-03
0.721E+01 0.425E+02 -.847E+02 -.714E+01 -.462E+02 0.921E+02 0.176E+00 -.114E+01 0.216E+01 -.573E-03 0.353E-03 -.769E-03
-.333E+02 -.818E+01 0.244E+02 0.358E+02 0.674E+01 -.259E+02 -.380E+01 0.187E+01 0.241E+01 -.687E-03 0.395E-02 0.122E-02
-.441E+01 0.406E+02 -.225E+02 0.470E+01 -.409E+02 0.225E+02 -.269E+00 0.511E+00 -.787E-01 0.551E-03 -.356E-03 0.181E-02
0.708E+01 -.566E+01 0.105E+00 -.773E+01 0.634E+01 0.853E+00 0.706E+00 -.779E+00 -.112E+01 0.445E-02 0.117E-02 -.231E-03
0.233E+01 -.154E+02 -.200E+02 -.240E+01 0.152E+02 0.196E+02 0.141E+00 0.279E+00 0.394E+00 0.119E-02 -.191E-02 0.110E-02
0.323E+02 -.316E+01 -.211E+02 -.365E+02 0.370E+01 0.235E+02 0.439E+01 -.588E+00 -.252E+01 -.121E-02 0.796E-03 0.119E-02
-.242E+01 -.319E+01 -.125E+01 0.233E+01 0.305E+01 0.127E+01 0.636E-02 0.234E-01 0.238E-02 0.160E-03 -.781E-03 0.536E-04
0.170E+01 0.200E+01 -.615E+00 -.175E+01 -.202E+01 0.618E+00 0.705E-02 0.102E-01 0.227E-01 -.403E-03 0.214E-03 0.434E-03
0.427E+00 -.129E+01 -.296E+01 -.524E+00 0.127E+01 0.285E+01 0.209E-01 -.382E-02 -.248E-01 -.365E-03 0.522E-03 -.342E-03
0.162E+02 -.189E+02 -.369E+01 -.186E+02 0.210E+02 0.467E+01 0.241E+01 -.268E+01 -.929E+00 0.388E-04 0.146E-02 -.526E-03
0.706E+01 -.871E+01 -.876E+01 -.620E+01 0.835E+01 0.783E+01 0.199E-01 0.570E-01 -.171E+00 -.609E-03 0.105E-02 0.690E-03
-.160E+01 -.468E+01 -.248E+01 0.160E+01 0.464E+01 0.248E+01 -.144E-01 0.133E-01 -.926E-02 0.459E-05 0.194E-03 0.786E-04
0.598E+01 0.467E+01 -.286E+02 -.597E+01 -.464E+01 0.283E+02 0.405E+00 0.363E+00 -.291E+01 -.487E-03 -.363E-03 -.361E-03
-.106E+02 -.986E+01 0.666E+01 0.135E+02 0.910E+01 -.773E+01 -.256E+01 0.994E+00 0.985E+00 0.159E-03 0.193E-02 -.512E-03
0.596E+01 0.243E+01 -.134E+01 -.581E+01 -.240E+01 0.134E+01 -.340E-01 -.163E-01 -.200E-01 0.142E-03 0.293E-03 0.607E-04
-.278E+02 0.181E+02 -.215E+02 0.329E+02 -.215E+02 0.255E+02 -.405E+01 0.291E+01 -.332E+01 -.717E-03 0.420E-03 -.644E-03
-.113E+02 0.329E+01 -.239E+02 0.106E+02 -.302E+01 0.227E+02 -.111E+01 0.405E+00 -.195E+01 0.116E-02 -.629E-03 0.264E-02
0.207E+02 0.369E+01 0.560E+01 -.541E+02 -.907E+01 0.180E+01 0.957E+01 0.153E+01 -.155E+01 -.570E-04 0.599E-03 0.194E-03
0.109E+01 -.746E+00 0.246E+01 -.107E+01 0.648E+00 -.238E+01 0.561E-03 -.886E-02 0.922E-02 0.283E-03 -.417E-03 0.143E-03
0.121E+01 0.533E-01 0.165E+01 -.122E+01 -.322E-01 -.164E+01 0.226E-02 0.103E-01 0.118E-01 -.648E-04 0.208E-03 -.529E-04
-.195E+00 -.182E+01 -.153E+01 0.230E+00 0.171E+01 0.156E+01 0.243E-01 0.155E-01 -.181E-01 -.203E-03 0.304E-03 -.286E-03
0.362E+01 0.510E+00 -.661E+00 -.348E+01 -.443E+00 0.617E+00 0.350E-01 0.165E-01 -.179E-01 -.863E-03 -.488E-03 0.270E-03
-.259E+01 -.141E+01 0.355E+01 0.278E+01 0.100E+01 -.321E+01 0.513E-02 -.450E-01 0.331E-01 0.297E-03 -.649E-05 -.523E-03
-.701E+00 -.186E+00 0.377E+01 0.745E+00 0.157E+00 -.371E+01 -.577E-02 0.926E-02 0.249E-01 -.658E-03 -.564E-04 0.264E-03
0.196E+01 -.281E+01 -.108E+01 -.196E+01 0.280E+01 0.107E+01 -.214E-02 -.344E-02 -.954E-02 -.378E-03 -.256E-03 0.509E-03
-.227E+01 -.352E+01 0.222E+01 0.205E+01 0.386E+01 -.248E+01 -.380E-01 0.315E-01 -.798E-01 0.575E-03 -.599E-03 -.125E-03
-.853E+01 -.328E+01 -.151E+02 0.924E+01 0.300E+01 0.167E+02 -.280E+00 -.348E-01 -.102E+01 -.558E-04 0.668E-03 0.232E-04
-.248E+02 -.551E+01 0.186E+02 0.573E+02 0.110E+02 -.280E+02 -.890E+01 -.153E+01 0.338E+01 -.989E-04 0.575E-03 0.224E-03
-.212E+02 0.298E+02 -.118E+02 0.242E+02 -.336E+02 0.134E+02 -.298E+01 0.392E+01 -.168E+01 -.154E-02 0.179E-02 -.391E-03
-----------------------------------------------------------------------------------------------
-.422E+01 -.209E+01 -.224E+02 -.107E-13 0.000E+00 -.533E-13 0.425E+01 0.207E+01 0.224E+02 -.131E-02 0.134E-01 -.802E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.003110 0.055538 0.063359
20.30822 2.84636 6.67328 -0.118639 4.765309 -9.578301
8.37414 2.46586 10.67190 -0.281964 0.422762 0.065523
21.92248 7.84103 1.23331 0.077918 -0.072231 0.046002
2.47977 15.15559 7.59450 -0.052903 0.160055 0.058412
3.33762 12.02826 10.66237 1.681271 -0.745320 3.158842
15.04597 11.73471 9.26746 -0.949489 0.624872 -0.798592
0.77825 10.40784 5.60682 -0.440221 -0.400162 3.140270
11.67345 4.85968 3.09094 -0.181862 0.053517 0.105635
20.33097 2.19224 7.98410 0.248101 -4.788823 9.592736
16.30265 5.10320 12.80564 -1.293532 0.429264 0.989093
14.84333 2.68559 0.24936 0.020544 0.212820 -0.120860
9.01546 8.00198 12.76767 0.058327 -0.095553 -0.165044
7.85328 10.59385 16.62817 0.071990 0.103212 0.017315
10.68372 4.99273 3.66369 0.191328 -0.050714 -0.137702
9.95926 13.87392 1.06035 -0.076906 -0.118970 0.020292
6.05449 3.79343 2.15432 -0.043316 -0.012297 0.026200
2.99900 3.28187 10.39504 -0.077523 -0.032032 -0.133441
7.82490 4.46696 10.81163 -0.010282 -0.631341 0.049445
14.48796 5.79066 14.21440 0.875505 -0.308564 -1.105033
16.70589 9.50166 14.68522 -0.014568 -0.022563 -0.011068
0.59583 10.23882 6.94864 0.415333 0.399441 -3.137826
8.38793 3.88448 10.60495 0.276000 0.229979 -0.087149
5.14106 7.65225 13.58710 0.118414 0.013642 -0.027625
15.78905 11.20560 9.87373 0.965356 -0.537034 0.690302
4.05825 11.77117 11.92605 -1.791771 0.668323 -3.131582
11.91969 7.20484 11.79504 -23.761576 -3.844596 5.850118
15.10006 14.93102 6.87152 0.027325 -0.106389 0.088496
17.90441 8.93130 6.55407 -0.007611 0.031721 0.023567
0.26165 6.03756 9.51893 0.059015 -0.090716 0.012413
0.40283 9.62949 12.00199 0.167933 0.082785 -0.061113
6.91374 13.58294 8.76607 0.190596 -0.448200 0.372004
2.30593 2.10313 3.62663 0.036977 -0.019024 0.085931
2.27746 12.65915 0.58538 -0.002309 -0.011566 -0.020331
8.16484 11.33181 10.51192 -0.262256 0.372390 -0.344000
12.58355 7.24541 12.82285 0.421803 -0.305510 0.522333
12.39824 7.28416 11.67512 23.537910 3.908007 -6.042649
0.57873 6.97807 1.60465 -0.078029 0.107968 -0.075973
-----------------------------------------------------------------------------------
total drift: 0.025888 -0.003699 -0.000544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -51.2784362177 eV
energy without entropy= -49.9736107465 energy(sigma->0) = -50.84349439
d Force =-0.3299948E+00[-0.211E+00,-0.448E+00] d Energy =-0.4460605E+00 0.116E+00
d Force =-0.2723980E+02[-0.266E+02,-0.279E+02] d Ewald =-0.2725039E+02 0.106E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.727E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 43.6620
eigenvalue spectrum of G is264.3170264.3170 47.5597 47.5597 12.9461 7.2877 2.0660 2.0660 2.0936 0.5445
1.2540 1.1519 0.6591 0.5534 0.5534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6010193E+01 (-0.1315934E+03)
number of electron 88.0000000 magnetization
augmentation part 1.2204649 magnetization
free energy = -0.452682411708E+02 energy without entropy= -0.440636387954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1013541E+03 (-0.4850007E+02)
number of electron 88.0000026 magnetization
augmentation part 2.2805854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
0.3265
free energy = -0.146622342739E+03 energy without entropy= -0.146511819262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3844117E+02 (-0.2297216E+02)
number of electron 88.0000022 magnetization
augmentation part 3.4983337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
0.2726 0.2726
free energy = -0.108181169478E+03 energy without entropy= -0.108083493323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2775841E+02 (-0.2526276E+01)
number of electron 88.0000010 magnetization
augmentation part 3.2017779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2196
0.2423 0.2423 0.1741
free energy = -0.804227554707E+02 energy without entropy= -0.800354685691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7814719E+01 (-0.2417864E+01)
number of electron 88.0000036 magnetization
augmentation part 2.1075570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.2476 0.2476 0.1612 0.0520
free energy = -0.726080364984E+02 energy without entropy= -0.722224880138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2111423E+01 (-0.7182356E+00)
number of electron 88.0000009 magnetization
augmentation part 3.1006142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
0.2831 0.2831 0.1976 0.1174 0.0458
free energy = -0.704966138948E+02 energy without entropy= -0.699698345506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3805660E+01 (-0.3477524E+00)
number of electron 88.0000012 magnetization
augmentation part 2.3586246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1836
0.3480 0.3480 0.1490 0.1490 0.0538 0.0538
free energy = -0.666909537411E+02 energy without entropy= -0.658606780965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2408742E+01 (-0.8277526E+00)
number of electron 88.0000025 magnetization
augmentation part 2.7549001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1779
0.3675 0.3675 0.1620 0.1620 0.1002 0.0433 0.0433
free energy = -0.642822117978E+02 energy without entropy= -0.638538402588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2602119E+01 (-0.5935267E+00)
number of electron 88.0000018 magnetization
augmentation part 2.9281414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1796
0.3899 0.3899 0.1842 0.1842 0.1212 0.0761 0.0458 0.0458
free energy = -0.616800932976E+02 energy without entropy= -0.612269906539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1295673E+01 (-0.3611985E+00)
number of electron 88.0000015 magnetization
augmentation part 2.4995678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
0.4578 0.4578 0.2113 0.2113 0.1544 0.0715 0.0715 0.0439 0.0439
free energy = -0.603844207648E+02 energy without entropy= -0.598668785961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2480308E+01 (-0.1991817E+00)
number of electron 88.0000021 magnetization
augmentation part 2.4856510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
0.4864 0.4864 0.2082 0.2082 0.1644 0.0831 0.0831 0.0440 0.0440 0.0457
free energy = -0.579041132547E+02 energy without entropy= -0.570675867376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1153268E+01 (-0.1323436E+00)
number of electron 88.0000026 magnetization
augmentation part 2.1281835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
0.4937 0.4937 0.2246 0.2246 0.1440 0.1440 0.1142 0.0446 0.0446 0.0557
0.0557
free energy = -0.567508447604E+02 energy without entropy= -0.557312262267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2383031E+00 (-0.3218551E+00)
number of electron 88.0000009 magnetization
augmentation part 1.8254268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1811
0.5072 0.5072 0.2514 0.2514 0.1558 0.1558 0.1101 0.0591 0.0591 0.0442
0.0442 0.0275
free energy = -0.569891478398E+02 energy without entropy= -0.560390867697E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8553745E+00 (-0.1693241E+00)
number of electron 88.0000016 magnetization
augmentation part 2.6182087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.5936 0.5936 0.3063 0.3063 0.1723 0.1723 0.1466 0.0952 0.0442 0.0442
0.0553 0.0553 0.0282
free energy = -0.561337733140E+02 energy without entropy= -0.551836088326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3813360E+00 (-0.1796602E+00)
number of electron 88.0000016 magnetization
augmentation part 2.3082460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
0.8079 0.8079 0.3782 0.3782 0.1918 0.1836 0.1836 0.0949 0.0444 0.0444
0.0568 0.0568 0.0488 0.0271
free energy = -0.557524373116E+02 energy without entropy= -0.549038074634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 16) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3639225E+01 (-0.3312029E+00)
number of electron 88.0000014 magnetization
augmentation part 1.6979099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
0.8058 0.8058 0.3946 0.3946 0.1984 0.1895 0.1895 0.0944 0.0830 0.0572
0.0572 0.0444 0.0444 0.0442 0.0273
free energy = -0.521132119289E+02 energy without entropy= -0.510114436495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 17) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1366633E+00 (-0.2077693E+00)
number of electron 88.0000018 magnetization
augmentation part 1.2148045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2117
0.7729 0.7729 0.3900 0.3900 0.1910 0.1910 0.1911 0.0968 0.0849 0.0577
0.0577 0.0444 0.0444 0.0440 0.0270 0.0317
free energy = -0.519765485923E+02 energy without entropy= -0.506357402906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1746380E+00 (-0.2882743E+00)
number of electron 88.0000004 magnetization
augmentation part 2.0536661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2138
0.8110 0.8110 0.4036 0.4036 0.2411 0.1817 0.1817 0.1154 0.0775 0.0775
0.0444 0.0444 0.0652 0.0551 0.0551 0.0392 0.0273
free energy = -0.518019105701E+02 energy without entropy= -0.506440929788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9008360E-01 (-0.8590837E-01)
number of electron 88.0000025 magnetization
augmentation part 2.1106384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
0.8322 0.8322 0.4193 0.4193 0.1890 0.1890 0.2025 0.1960 0.0827 0.0827
0.0806 0.0550 0.0550 0.0444 0.0444 0.0438 0.0375 0.0273
free energy = -0.517118269689E+02 energy without entropy= -0.507029260782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1503852E+00 (-0.1109010E+00)
number of electron 88.0000022 magnetization
augmentation part 1.6217598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2118
0.8333 0.8333 0.4488 0.4488 0.2108 0.2108 0.1932 0.1932 0.1320 0.0918
0.0643 0.0504 0.0504 0.0443 0.0443 0.0541 0.0541 0.0389 0.0273
free energy = -0.515614418162E+02 energy without entropy= -0.503273817814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1855583E+00 (-0.2092337E+00)
number of electron 88.0000012 magnetization
augmentation part 1.8123064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2115
0.8357 0.8357 0.4655 0.4655 0.2498 0.2238 0.2238 0.1806 0.1806 0.0937
0.0587 0.0587 0.0629 0.0444 0.0444 0.0554 0.0484 0.0273 0.0375 0.0375
free energy = -0.517470001409E+02 energy without entropy= -0.506469131450E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 22) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3095965E+00 (-0.4239434E+00)
number of electron 88.0000045 magnetization
augmentation part 1.6820126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2023
0.8077 0.8077 0.4327 0.4327 0.3084 0.2295 0.2295 0.1854 0.1854 0.1010
0.0685 0.0685 0.0587 0.0587 0.0444 0.0444 0.0511 0.0385 0.0385 0.0273
0.0302
free energy = -0.520565966310E+02 energy without entropy= -0.511097754461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3720262E+00 (-0.1863514E+00)
number of electron 88.0000024 magnetization
augmentation part 1.7926390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2081
0.7522 0.7522 0.4768 0.4768 0.4023 0.3130 0.3130 0.1694 0.1694 0.0983
0.0983 0.1014 0.0624 0.0444 0.0444 0.0520 0.0520 0.0508 0.0508 0.0386
0.0273 0.0328
free energy = -0.516845704087E+02 energy without entropy= -0.506599990941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1006658E+00 (-0.2178626E+00)
number of electron 88.0000019 magnetization
augmentation part 2.0385953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
0.7471 0.7471 0.5476 0.5476 0.4107 0.4107 0.2673 0.1814 0.1814 0.1057
0.1057 0.0972 0.0972 0.0566 0.0566 0.0522 0.0522 0.0444 0.0444 0.0468
0.0382 0.0273 0.0327
free energy = -0.517852362065E+02 energy without entropy= -0.507260808309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 25) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2931368E-01 (-0.8784863E-01)
number of electron 88.0000030 magnetization
augmentation part 1.7010011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2232
0.7664 0.7664 0.6922 0.6922 0.4352 0.4352 0.2155 0.2155 0.1488 0.1488
0.1109 0.1109 0.0875 0.0756 0.0626 0.0444 0.0444 0.0528 0.0528 0.0496
0.0496 0.0273 0.0385 0.0328
free energy = -0.518145498914E+02 energy without entropy= -0.506017662032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1992469E+00 (-0.7587919E-01)
number of electron 88.0000027 magnetization
augmentation part 1.7573604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
0.9090 0.9090 0.7543 0.7543 0.4308 0.4308 0.2202 0.2202 0.1585 0.1585
0.1236 0.1236 0.0925 0.0925 0.0692 0.0444 0.0444 0.0513 0.0513 0.0571
0.0571 0.0487 0.0273 0.0384 0.0327
free energy = -0.516153029908E+02 energy without entropy= -0.503936080211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3358127E+00 (-0.1082547E+00)
number of electron 88.0000030 magnetization
augmentation part 1.3672012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
1.1338 1.1338 0.7688 0.7688 0.4356 0.4356 0.2293 0.2151 0.2151 0.1364
0.1364 0.1123 0.1123 0.1107 0.0753 0.0444 0.0444 0.0523 0.0523 0.0562
0.0562 0.0538 0.0483 0.0273 0.0384 0.0328
free energy = -0.519511157319E+02 energy without entropy= -0.506064457204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8732292E-01 (-0.7236193E-01)
number of electron 88.0000016 magnetization
augmentation part 1.4120172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.1772 1.1772 0.7707 0.7707 0.4348 0.4348 0.2420 0.2196 0.2196 0.1627
0.1627 0.1095 0.1095 0.0925 0.0680 0.0680 0.0640 0.0444 0.0444 0.0517
0.0517 0.0525 0.0487 0.0482 0.0273 0.0384 0.0328
free energy = -0.518637928157E+02 energy without entropy= -0.505430320226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8903239E-01 (-0.4350074E-01)
number of electron 88.0000013 magnetization
augmentation part 1.1936218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
1.3799 1.0129 0.7730 0.7730 0.4375 0.4375 0.2109 0.2109 0.2066 0.2028
0.2028 0.1229 0.1229 0.1034 0.0804 0.0804 0.0661 0.0444 0.0444 0.0516
0.0516 0.0568 0.0568 0.0273 0.0487 0.0462 0.0384 0.0328
free energy = -0.519528252026E+02 energy without entropy= -0.506203078674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4796866E+00 (-0.5918771E-01)
number of electron 88.0000009 magnetization
augmentation part 1.0087735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.3982 1.0205 0.7723 0.7723 0.4369 0.4369 0.2321 0.2137 0.2137 0.1923
0.1923 0.1219 0.1219 0.1030 0.0317 0.0801 0.0801 0.0654 0.0444 0.0444
0.0515 0.0515 0.0570 0.0570 0.0273 0.0488 0.0457 0.0384 0.0328
free energy = -0.524325118101E+02 energy without entropy= -0.512445744112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3985904E-01 (-0.6138225E-02)
number of electron 88.0000009 magnetization
augmentation part 1.0139414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2422
1.4613 1.0131 0.7705 0.7705 0.4352 0.4352 0.2567 0.1810 0.2143 0.2143
0.1815 0.1815 0.1251 0.1251 0.1119 0.0840 0.0840 0.0688 0.0444 0.0444
0.0518 0.0518 0.0576 0.0576 0.0534 0.0485 0.0273 0.0384 0.0328 0.0434
free energy = -0.523926527730E+02 energy without entropy= -0.511958676824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6956482E-02 (-0.5460179E-02)
number of electron 88.0000009 magnetization
augmentation part 1.0131874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2363
1.4557 1.0050 0.7711 0.7711 0.4357 0.4357 0.3039 0.2089 0.2132 0.2132
0.1729 0.1729 0.1260 0.1260 0.1174 0.0847 0.0847 0.0698 0.0444 0.0444
0.0518 0.0518 0.0582 0.0582 0.0545 0.0273 0.0485 0.0384 0.0437 0.0328
0.0036
free energy = -0.523856962913E+02 energy without entropy= -0.511864957744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8622196E-01 (-0.5685436E-02)
number of electron 88.0000008 magnetization
augmentation part 1.0070947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2351
1.4943 0.9809 0.7714 0.7714 0.4346 0.4346 0.2938 0.3243 0.2134 0.2134
0.1798 0.1798 0.1308 0.1308 0.1072 0.0883 0.0883 0.0660 0.0444 0.0444
0.0558 0.0558 0.0571 0.0571 0.0505 0.0505 0.0273 0.0476 0.0447 0.0384
0.0328 0.0147
free energy = -0.524719182498E+02 energy without entropy= -0.512994702737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6575297E-01 (-0.3867719E-02)
number of electron 88.0000007 magnetization
augmentation part 1.0022953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
1.4978 0.9789 0.7715 0.7715 0.4341 0.4341 0.3600 0.3250 0.2134 0.2134
0.1835 0.1835 0.1331 0.1331 0.1046 0.0853 0.0853 0.0681 0.0681 0.0675
0.0444 0.0444 0.0517 0.0517 0.0571 0.0571 0.0273 0.0496 0.0496 0.0328
0.0384 0.0432 0.0127
free energy = -0.525376712161E+02 energy without entropy= -0.513725008969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9130576E-01 (-0.2022484E-02)
number of electron 88.0000007 magnetization
augmentation part 0.9832032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.5306 0.9874 0.7697 0.7697 0.4336 0.4336 0.2902 0.2902 0.3204 0.2108
0.2108 0.1917 0.1917 0.1433 0.1433 0.0994 0.0994 0.1019 0.0698 0.0698
0.0677 0.0444 0.0444 0.0515 0.0515 0.0574 0.0574 0.0530 0.0482 0.0273
0.0384 0.0438 0.0328 0.0130
free energy = -0.526289769772E+02 energy without entropy= -0.514742063591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2228241E+00 (-0.4548698E-02)
number of electron 88.0000008 magnetization
augmentation part 1.0208775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2493
1.6739 0.9197 0.7669 0.7669 0.5084 0.5084 0.4340 0.4340 0.3221 0.3221
0.1999 0.1999 0.1954 0.1595 0.1595 0.1098 0.1098 0.0851 0.0809 0.0809
0.0444 0.0444 0.0616 0.0616 0.0515 0.0515 0.0576 0.0576 0.0543 0.0273
0.0483 0.0384 0.0439 0.0328 0.0130
free energy = -0.524061529078E+02 energy without entropy= -0.511923031443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 37) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2198191E+00 (-0.2331576E-01)
number of electron 88.0000008 magnetization
augmentation part 1.1329768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
1.7968 0.8724 0.8205 0.8205 0.5637 0.5637 0.4331 0.4331 0.3622 0.3622
0.2073 0.2073 0.1956 0.1592 0.1592 0.1124 0.1124 0.0916 0.0854 0.0854
0.0734 0.0444 0.0444 0.0587 0.0587 0.0598 0.0598 0.0515 0.0515 0.0538
0.0273 0.0483 0.0384 0.0439 0.0328 0.0130
free energy = -0.521863338010E+02 energy without entropy= -0.510003908518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5389787E+00 (-0.5163456E-01)
number of electron 88.0000005 magnetization
augmentation part 1.4717224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2538
1.8297 0.8528 0.8528 0.8466 0.5558 0.5558 0.4285 0.4285 0.3851 0.3851
0.2086 0.2086 0.2064 0.1576 0.1576 0.1134 0.1134 0.0974 0.0919 0.0919
0.0130 0.0684 0.0684 0.0676 0.0273 0.0444 0.0444 0.0515 0.0515 0.0557
0.0557 0.0573 0.0549 0.0328 0.0384 0.0484 0.0439
free energy = -0.516473550779E+02 energy without entropy= -0.502629104166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7800536E-01 (-0.9922319E-01)
number of electron 88.0000005 magnetization
augmentation part 1.8802184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
1.8670 0.8527 0.8527 0.8518 0.5437 0.5437 0.4290 0.4290 0.3900 0.3900
0.2053 0.2053 0.1990 0.1578 0.1578 0.1338 0.1338 0.1109 0.1109 0.0876
0.0876 0.0710 0.0710 0.0444 0.0444 0.0515 0.0515 0.0599 0.0599 0.0572
0.0572 0.0541 0.0483 0.0273 0.0439 0.0384 0.0328 0.0130
free energy = -0.515693497202E+02 energy without entropy= -0.503088688325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1063017E+00 (-0.3688870E-01)
number of electron 88.0000007 magnetization
augmentation part 1.9650408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.9868 0.8482 0.8482 0.8469 0.4904 0.4904 0.4585 0.4585 0.3994 0.3994
0.2366 0.2366 0.2047 0.2047 0.1837 0.1528 0.1528 0.1120 0.1120 0.0907
0.0907 0.0130 0.0741 0.0741 0.0273 0.0444 0.0444 0.0515 0.0515 0.0615
0.0615 0.0573 0.0573 0.0554 0.0549 0.0328 0.0384 0.0484 0.0439
free energy = -0.516756513817E+02 energy without entropy= -0.504548028865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1801942E-01 (-0.2585567E-01)
number of electron 88.0000011 magnetization
augmentation part 2.0662384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2640
2.1995 0.8349 0.8349 0.9012 0.5519 0.5519 0.4232 0.4232 0.3667 0.3667
0.3682 0.3682 0.2114 0.2114 0.1793 0.1793 0.1501 0.1501 0.1120 0.1120
0.0906 0.0906 0.0130 0.0707 0.0707 0.0273 0.0444 0.0444 0.0328 0.0515
0.0515 0.0569 0.0569 0.0626 0.0604 0.0384 0.0557 0.0541 0.0439 0.0483
free energy = -0.516936708012E+02 energy without entropy= -0.505009158391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1139716E+00 (-0.3125879E-01)
number of electron 88.0000016 magnetization
augmentation part 2.2480760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
2.1995 0.9174 0.8333 0.8333 0.5597 0.5597 0.4228 0.4228 0.3829 0.3829
0.3727 0.3727 0.2114 0.2114 0.1706 0.1556 0.1556 0.1395 0.1395 0.1121
0.1121 0.0907 0.0907 0.0130 0.0710 0.0710 0.0273 0.0444 0.0444 0.0515
0.0515 0.0612 0.0612 0.0570 0.0570 0.0328 0.0551 0.0543 0.0384 0.0483
0.0439
free energy = -0.518076423551E+02 energy without entropy= -0.507352305360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2776685E-01 (-0.3766877E-02)
number of electron 88.0000016 magnetization
augmentation part 2.2333060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2643
2.2051 0.9179 0.8294 0.8294 0.5766 0.5766 0.4466 0.4466 0.4140 0.4140
0.3929 0.3929 0.2129 0.2129 0.1953 0.1953 0.1745 0.1520 0.1520 0.1122
0.1122 0.0906 0.0906 0.0130 0.0728 0.0710 0.0710 0.0273 0.0444 0.0444
0.0515 0.0515 0.0328 0.0384 0.0569 0.0569 0.0614 0.0614 0.0439 0.0483
0.0554 0.0542
free energy = -0.517798755004E+02 energy without entropy= -0.506940300445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 44) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1027272E+00 (-0.7973818E-02)
number of electron 88.0000014 magnetization
augmentation part 2.1216999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2727
2.2265 0.9037 0.8169 0.8169 0.6321 0.6321 0.5067 0.5067 0.4346 0.4346
0.4038 0.4038 0.2627 0.2627 0.2260 0.2091 0.2091 0.1766 0.1510 0.1510
0.1122 0.1122 0.0906 0.0906 0.0130 0.0273 0.0444 0.0444 0.0703 0.0703
0.0703 0.0515 0.0515 0.0611 0.0611 0.0569 0.0569 0.0328 0.0552 0.0542
0.0384 0.0483 0.0439
free energy = -0.516771483159E+02 energy without entropy= -0.504944183624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4932414E-01 (-0.5694484E-02)
number of electron 88.0000017 magnetization
augmentation part 2.0210860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
2.2663 0.9105 0.8172 0.8172 0.7046 0.7046 0.5285 0.5285 0.4908 0.4908
0.4289 0.4289 0.3100 0.3100 0.2300 0.2300 0.2135 0.2135 0.1750 0.1511
0.1511 0.1121 0.1121 0.0906 0.0906 0.0130 0.0273 0.0444 0.0444 0.0704
0.0704 0.0704 0.0515 0.0515 0.0569 0.0569 0.0611 0.0611 0.0552 0.0542
0.0328 0.0483 0.0384 0.0439
free energy = -0.516278241725E+02 energy without entropy= -0.503782567396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 46) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1790473E-01 (-0.2844356E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7396239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
2.1082 0.6737 0.6737 0.7014 0.7014 0.4160 0.4160 0.1798 0.4161 0.3453
0.3453 0.3147 0.3158 0.3158 0.1953 0.1953 0.1630 0.1052 0.1052 0.0101
0.0147 0.0253 0.0324 0.0324 0.0498 0.0498 0.0333 0.0364 0.0731 0.0745
0.0699 0.0643 0.0643 0.0568 0.0568 0.0474 0.0503 0.0592 0.0563 0.0563
free energy = -0.516457289046E+02 energy without entropy= -0.502718075799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3328279E-01 (-0.4511012E-02)
number of electron 88.0000023 magnetization
augmentation part 1.6727519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
2.1622 0.6797 0.6797 0.6768 0.6768 0.3897 0.3897 0.4095 0.4095 0.4074
0.3541 0.3541 0.2759 0.2759 0.1102 0.1102 0.1641 0.1641 0.0892 0.0892
0.0018 0.0147 0.0175 0.0807 0.0807 0.0446 0.0446 0.0326 0.0745 0.0365
0.0381 0.0697 0.0642 0.0625 0.0625 0.0578 0.0578 0.0473 0.0497 0.0562
0.0562
free energy = -0.516790116957E+02 energy without entropy= -0.503049736420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7989527E-01 (-0.1227646E-01)
number of electron 88.0000014 magnetization
augmentation part 1.7687639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
2.1715 0.7115 0.7115 0.6800 0.6800 0.3685 0.3685 0.3761 0.3761 0.3695
0.3695 0.3505 0.3505 0.3297 0.2109 0.2109 0.2399 0.1423 0.1423 0.0018
0.0696 0.0696 0.0163 0.0163 0.0826 0.0826 0.0375 0.0375 0.0356 0.0356
0.0410 0.0736 0.0653 0.0653 0.0690 0.0642 0.0469 0.0520 0.0520 0.0570
0.0570 0.0554
free energy = -0.515991164237E+02 energy without entropy= -0.502166299093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7893106E-02 (-0.5447793E-02)
number of electron 88.0000014 magnetization
augmentation part 1.8671685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
2.2079 0.6971 0.6971 0.7447 0.7447 0.4515 0.4515 0.3753 0.3753 0.4094
0.2688 0.2688 0.3270 0.3270 0.3217 0.2532 0.2532 0.2520 0.1625 0.1625
0.0028 0.0149 0.0171 0.0844 0.0844 0.0350 0.0350 0.0639 0.0639 0.0347
0.0361 0.0406 0.0738 0.0633 0.0633 0.0701 0.0470 0.0507 0.0635 0.0600
0.0600 0.0557 0.0557
free energy = -0.516070095301E+02 energy without entropy= -0.502592083418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 50) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2091219E-01 (-0.1381209E-02)
number of electron 88.0000013 magnetization
augmentation part 1.9163691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
2.2056 0.9031 0.9031 0.7517 0.7517 0.6328 0.6328 0.3725 0.3725 0.3966
0.3966 0.2024 0.2024 0.2997 0.2997 0.3251 0.2892 0.2892 0.1673 0.1563
0.1563 0.0001 0.0651 0.0651 0.0161 0.0161 0.0819 0.0819 0.0400 0.0400
0.0327 0.0364 0.0381 0.0725 0.0741 0.0469 0.0621 0.0621 0.0637 0.0506
0.0603 0.0603 0.0553 0.0553
free energy = -0.516279217188E+02 energy without entropy= -0.503090819755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 51) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2146325E-01 (-0.1013128E-01)
number of electron 88.0000013 magnetization
augmentation part 1.7144526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
2.1308 0.6761 0.6761 0.7945 0.7945 0.4844 0.4844 0.5011 0.3020 0.3020
0.3352 0.3352 0.1336 0.1336 0.1906 0.1906 0.1744 0.1159 0.1159 0.0929
0.0062 0.0195 0.0195 0.0120 0.0198 0.0306 0.0389 0.0389 0.0360 0.0549
0.0549 0.0739 0.0719 0.0658 0.0658 0.0632 0.0569 0.0509 0.0537 0.0537
free energy = -0.516493849661E+02 energy without entropy= -0.502447816076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1013634E-01 (-0.7506551E-02)
number of electron 88.0000017 magnetization
augmentation part 1.8500743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2484
2.1503 0.7743 0.7743 0.6520 0.6520 0.5851 0.5851 0.3889 0.3889 0.3071
0.3071 0.3212 0.3212 0.1738 0.1738 0.1594 0.1594 0.1371 0.1020 0.1020
0.0786 0.0786 0.0037 0.0120 0.0244 0.0244 0.0195 0.0195 0.0716 0.0682
0.0682 0.0380 0.0380 0.0360 0.0632 0.0632 0.0511 0.0511 0.0561 0.0540
0.0505
free energy = -0.516392486287E+02 energy without entropy= -0.502875406468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 53) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4749526E-02 (-0.1223801E-02)
number of electron 88.0000015 magnetization
augmentation part 1.8828555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
2.1346 0.9222 0.9222 0.6905 0.6905 0.5396 0.5396 0.5970 0.5970 0.2914
0.2914 0.3448 0.3110 0.3110 0.1676 0.1676 0.1240 0.1240 0.1514 0.1354
0.0048 0.0048 0.0913 0.0913 0.0109 0.0199 0.0199 0.0350 0.0350 0.0293
0.0358 0.0408 0.0692 0.0692 0.0515 0.0515 0.0711 0.0671 0.0600 0.0600
0.0530 0.0549
free energy = -0.516344991028E+02 energy without entropy= -0.502924466968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 54) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1771994E-01 (-0.2563574E-02)
number of electron 88.0000017 magnetization
augmentation part 1.7867598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
2.1048 1.4990 0.9100 0.9100 0.7395 0.7395 0.7179 0.4656 0.4656 0.4200
0.3433 0.2931 0.2931 0.3093 0.3093 0.1752 0.1752 0.1663 0.1290 0.1290
0.1146 0.0807 0.0807 0.0206 0.0206 0.0085 0.0124 0.0246 0.0325 0.0325
0.0321 0.0321 0.0739 0.0739 0.0712 0.0425 0.0516 0.0516 0.0631 0.0609
0.0609 0.0529 0.0552
free energy = -0.516522190471E+02 energy without entropy= -0.502683285597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 55) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1662754E-01 (-0.1462417E-02)
number of electron 88.0000013 magnetization
augmentation part 1.8399144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2966
2.0655 2.0655 0.9212 0.9212 0.7229 0.7229 0.4484 0.4484 0.4378 0.4378
0.3448 0.3448 0.3358 0.2931 0.2931 0.2919 0.2011 0.2011 0.1693 0.1383
0.0964 0.0964 0.0942 0.0942 0.0068 0.0240 0.0240 0.0136 0.0247 0.0281
0.0335 0.0335 0.0468 0.0468 0.0353 0.0407 0.0687 0.0687 0.0712 0.0673
0.0608 0.0608 0.0527 0.0546
free energy = -0.516355915061E+02 energy without entropy= -0.502635134722E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 56) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2768522E-02 (-0.6739531E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9637891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
2.2464 1.5079 0.8371 0.8371 0.5419 0.5419 0.5599 0.5599 0.3548 0.2762
0.2762 0.2935 0.1605 0.1605 0.2004 0.2004 0.1625 0.1024 0.1024 0.0044
0.0099 0.0180 0.0180 0.0256 0.0256 0.0860 0.0755 0.0755 0.0353 0.0402
0.0402 0.0532 0.0532 0.0690 0.0663 0.0434 0.0541 0.0541 0.0539 0.0539
free energy = -0.516383600276E+02 energy without entropy= -0.503356190467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 57) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1851214E-02 (-0.4477951E-03)
number of electron 88.0000012 magnetization
augmentation part 1.9648536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2733
2.2811 1.5179 0.8341 0.8341 0.5689 0.5689 0.5373 0.5373 0.3793 0.3354
0.3354 0.3003 0.1879 0.1879 0.1986 0.1986 0.1640 0.1184 0.1184 0.0041
0.0384 0.0384 0.0100 0.0822 0.0173 0.0173 0.0780 0.0291 0.0291 0.0365
0.0445 0.0445 0.0647 0.0647 0.0698 0.0675 0.0577 0.0564 0.0564 0.0504
0.0453
free energy = -0.516402112413E+02 energy without entropy= -0.503294409857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 58) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8299164E-03 (-0.1062699E-03)
number of electron 88.0000012 magnetization
augmentation part 1.9553668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2805
2.2834 1.5077 0.9008 0.9008 0.6023 0.6023 0.4943 0.4943 0.4372 0.4372
0.3839 0.2769 0.2769 0.3048 0.2244 0.1580 0.1580 0.1318 0.1318 0.0917
0.0039 0.0523 0.0523 0.0100 0.0172 0.0172 0.0269 0.0269 0.0787 0.0356
0.0421 0.0421 0.0652 0.0652 0.0716 0.0666 0.0412 0.0580 0.0558 0.0558
0.0502 0.0479
free energy = -0.516410411577E+02 energy without entropy= -0.503240677976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 59) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2044311E-02 (-0.3446535E-03)
number of electron 88.0000013 magnetization
augmentation part 1.9295892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2866
2.2761 1.4416 0.9300 0.9300 0.6728 0.6728 0.5641 0.5641 0.5010 0.5010
0.3626 0.3056 0.2686 0.2686 0.2020 0.2020 0.1320 0.1320 0.1518 0.1353
0.0883 0.0883 0.0065 0.0095 0.0758 0.0758 0.0140 0.0185 0.0268 0.0268
0.0532 0.0532 0.0356 0.0412 0.0412 0.0711 0.0406 0.0658 0.0496 0.0566
0.0566 0.0583 0.0548
free energy = -0.516389968469E+02 energy without entropy= -0.503111650407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 60) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1093797E-02 (-0.3295440E-04)
number of electron 88.0000012 magnetization
augmentation part 1.9285152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
2.2731 1.4430 0.9256 0.9256 0.7687 0.7687 0.6248 0.6248 0.4684 0.4684
0.4388 0.4388 0.3430 0.2404 0.2404 0.1558 0.1558 0.1889 0.1889 0.1770
0.1529 0.1081 0.0094 0.0094 0.0178 0.0178 0.0838 0.0193 0.0226 0.0711
0.0711 0.0715 0.0598 0.0598 0.0452 0.0452 0.0346 0.0396 0.0434 0.0434
0.0569 0.0569 0.0558 0.0558
free energy = -0.516400906441E+02 energy without entropy= -0.503094775040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 61) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4655355E-03 (-0.1921108E-03)
number of electron 88.0000013 magnetization
augmentation part 1.9048276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
2.0784 1.1756 1.0264 0.8367 0.8367 0.6137 0.6137 0.4016 0.2904 0.2904
0.2793 0.2793 0.2238 0.1305 0.1305 0.1617 0.1617 0.1332 0.1063 0.0713
0.0713 0.0881 0.0091 0.0091 0.0109 0.0184 0.0184 0.0227 0.0723 0.0693
0.0399 0.0399 0.0409 0.0607 0.0607 0.0498 0.0498 0.0516 0.0554 0.0562
free energy = -0.516405561796E+02 energy without entropy= -0.502996992712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 62) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2009136E-03 (-0.2972733E-04)
number of electron 88.0000013 magnetization
augmentation part 1.9094060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2859
2.0992 1.2254 1.2254 1.1824 0.6819 0.6189 0.6189 0.5411 0.3971 0.3066
0.3066 0.2556 0.2556 0.2098 0.2098 0.1992 0.1450 0.1063 0.0954 0.0954
0.0708 0.0708 0.0081 0.0081 0.0111 0.0201 0.0201 0.0178 0.0819 0.0391
0.0391 0.0389 0.0699 0.0500 0.0500 0.0604 0.0604 0.0652 0.0540 0.0540
0.0562
free energy = -0.516407570933E+02 energy without entropy= -0.503026777943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 63) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2171427E-03 (-0.2767866E-04)
number of electron 88.0000013 magnetization
augmentation part 1.9029699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
2.0954 1.3439 1.1557 1.1557 0.6630 0.6630 0.4605 0.4605 0.4834 0.3845
0.3252 0.3252 0.2979 0.2112 0.2112 0.1988 0.1396 0.1396 0.1335 0.1059
0.0937 0.0075 0.0092 0.0158 0.0158 0.0199 0.0199 0.0592 0.0592 0.0766
0.0319 0.0399 0.0399 0.0683 0.0496 0.0496 0.0623 0.0623 0.0603 0.0563
0.0543 0.0543
free energy = -0.516409742359E+02 energy without entropy= -0.502988741937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 64) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1180467E-03 (-0.1422483E-04)
number of electron 88.0000013 magnetization
augmentation part 1.8998449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
2.0959 1.2349 1.2349 1.0117 1.0117 0.6714 0.5255 0.5255 0.4885 0.4250
0.2995 0.2995 0.3173 0.2565 0.2298 0.1910 0.1910 0.1071 0.1071 0.1375
0.1081 0.0886 0.0886 0.0111 0.0111 0.0092 0.0171 0.0171 0.0384 0.0384
0.0300 0.0766 0.0716 0.0716 0.0384 0.0451 0.0451 0.0643 0.0545 0.0545
0.0568 0.0535 0.0535
free energy = -0.516410922826E+02 energy without entropy= -0.502980662639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 65) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1679525E-03 (-0.4870256E-05)
number of electron 88.0000013 magnetization
augmentation part 1.8998825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.2389 2.2389 1.1606 0.9892 0.9892 0.6684 0.5879 0.5879 0.5112 0.5112
0.4093 0.3307 0.3307 0.3091 0.2923 0.2014 0.2014 0.1246 0.1246 0.1387
0.1387 0.0973 0.0083 0.0110 0.0110 0.0227 0.0227 0.0192 0.0647 0.0647
0.0846 0.0786 0.0756 0.0295 0.0383 0.0385 0.0456 0.0456 0.0637 0.0577
0.0577 0.0543 0.0543 0.0566
free energy = -0.516412602351E+02 energy without entropy= -0.502983519115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 66) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1634955E-03 (-0.4862524E-05)
number of electron 88.0000013 magnetization
augmentation part 1.8997617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
1.6880 1.6880 1.0489 1.0489 0.7802 0.5885 0.5885 0.4236 0.3635 0.3079
0.3079 0.2694 0.2694 0.2002 0.2002 0.1950 0.1950 0.1387 0.1265 0.1265
0.0076 0.0076 0.0091 0.0160 0.0160 0.0818 0.0818 0.0321 0.0361 0.0361
0.0390 0.0472 0.0472 0.0623 0.0623 0.0697 0.0666 0.0550 0.0575 0.0575
free energy = -0.516414237306E+02 energy without entropy= -0.502984476322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 67) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1453617E-03 (-0.6321736E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9038045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
1.9711 1.6497 1.3145 0.8921 0.8921 0.5649 0.5649 0.4397 0.4189 0.3636
0.3058 0.3058 0.2735 0.2735 0.1902 0.1902 0.1948 0.1948 0.1431 0.1156
0.1093 0.0908 0.0084 0.0084 0.0089 0.0153 0.0158 0.0333 0.0346 0.0376
0.0376 0.0471 0.0471 0.0703 0.0678 0.0616 0.0616 0.0601 0.0569 0.0569
0.0542
free energy = -0.516415690923E+02 energy without entropy= -0.503004446339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 68) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5126710E-04 (-0.3878184E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9027010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3176
2.4362 1.6407 1.2389 0.9273 0.9273 0.7039 0.5776 0.5776 0.3169 0.3169
0.4164 0.3824 0.3118 0.3118 0.2894 0.2325 0.1947 0.1947 0.1409 0.1254
0.1165 0.1096 0.0071 0.0071 0.0091 0.0160 0.0183 0.0318 0.0327 0.0709
0.0687 0.0687 0.0385 0.0397 0.0488 0.0488 0.0581 0.0581 0.0540 0.0568
0.0568 0.0617
free energy = -0.516416203594E+02 energy without entropy= -0.502998733854E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 69) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5490296E-04 (-0.5784257E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9063238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
3.0482 1.6694 1.1698 0.9671 0.7235 0.7235 0.8082 0.6979 0.6979 0.3837
0.3837 0.2799 0.2799 0.3029 0.2724 0.2724 0.2181 0.1563 0.1387 0.1030
0.1030 0.1194 0.1102 0.0916 0.0077 0.0090 0.0162 0.0162 0.0162 0.0279
0.0374 0.0374 0.0709 0.0673 0.0355 0.0388 0.0623 0.0461 0.0579 0.0504
0.0547 0.0547 0.0533
free energy = -0.516416752623E+02 energy without entropy= -0.503016605013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 70) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1288432E-03 (-0.3535021E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9045481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3603
3.2680 1.6924 1.6924 0.9248 0.9248 0.7238 0.7238 0.7986 0.7098 0.5467
0.3817 0.3664 0.2991 0.2991 0.3125 0.2795 0.2175 0.0796 0.0796 0.1612
0.1564 0.1372 0.1196 0.0894 0.0081 0.0090 0.0141 0.0177 0.0177 0.0676
0.0676 0.0260 0.0437 0.0437 0.0363 0.0390 0.0715 0.0707 0.0663 0.0478
0.0583 0.0555 0.0555 0.0534
free energy = -0.516418041056E+02 energy without entropy= -0.503009919150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 71) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1603730E-03 (-0.1261321E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9055301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2978
2.5921 1.0866 1.0866 0.9174 0.6529 0.6042 0.6042 0.4746 0.4746 0.3864
0.3724 0.2883 0.2735 0.2735 0.2087 0.2087 0.0518 0.1537 0.1537 0.1309
0.1070 0.0072 0.0072 0.0085 0.0112 0.0155 0.0811 0.0287 0.0355 0.0355
0.0735 0.0375 0.0692 0.0643 0.0585 0.0585 0.0508 0.0508 0.0588 0.0561
free energy = -0.516419644785E+02 energy without entropy= -0.503015231227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 72) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1769856E-03 (-0.5724496E-06)
number of electron 88.0000013 magnetization
augmentation part 1.9069515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2999
2.5936 1.1940 1.1940 0.8336 0.6305 0.6305 0.6535 0.4678 0.3970 0.3970
0.3636 0.2862 0.2862 0.3004 0.2796 0.2085 0.2085 0.1550 0.0250 0.1410
0.0148 0.1174 0.1174 0.0093 0.0093 0.0133 0.0167 0.0787 0.0290 0.0350
0.0350 0.0373 0.0708 0.0483 0.0679 0.0573 0.0573 0.0539 0.0613 0.0613
0.0589
free energy = -0.516421414641E+02 energy without entropy= -0.503022335870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 73) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7138012E-04 (-0.8690399E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9083018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
2.6729 1.2469 1.2469 0.8245 0.8245 0.6770 0.6058 0.6058 0.4898 0.4466
0.3750 0.3028 0.3028 0.2678 0.2678 0.2042 0.2042 0.0818 0.0818 0.1553
0.1372 0.1166 0.1166 0.0074 0.0074 0.0116 0.0142 0.0243 0.0243 0.0804
0.0736 0.0356 0.0356 0.0374 0.0465 0.0557 0.0557 0.0603 0.0603 0.0610
0.0543 0.0549
free energy = -0.516422128442E+02 energy without entropy= -0.503029949237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 74) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.7128145E-04 (-0.3417038E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9084072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
2.7388 1.2560 1.2560 0.8163 0.8163 0.8349 0.6137 0.6137 0.4772 0.4311
0.4311 0.3797 0.2989 0.2989 0.2265 0.2265 0.1063 0.1063 0.2025 0.1558
0.1319 0.1023 0.1023 0.0082 0.0082 0.0099 0.0150 0.0878 0.0776 0.0776
0.0278 0.0278 0.0697 0.0697 0.0355 0.0375 0.0403 0.0473 0.0607 0.0607
0.0565 0.0544 0.0544
free energy = -0.516422841257E+02 energy without entropy= -0.503029188426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 75) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2204383E-03 (-0.1233004E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9069691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3611
3.0406 1.9875 1.2029 1.2029 1.1969 0.9255 0.5979 0.5979 0.4942 0.4524
0.4524 0.3278 0.3278 0.3818 0.3180 0.3087 0.2619 0.2067 0.1636 0.1636
0.1274 0.1139 0.1139 0.0091 0.0091 0.0082 0.0121 0.0152 0.0650 0.0650
0.0844 0.0294 0.0294 0.0368 0.0394 0.0394 0.0707 0.0707 0.0479 0.0617
0.0617 0.0531 0.0551 0.0574
free energy = -0.516425045640E+02 energy without entropy= -0.503024317846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 76) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.6633152E-04 (-0.3751759E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9086017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2902
1.5174 1.5174 0.9783 0.8229 0.8229 0.6646 0.5550 0.5550 0.4942 0.3869
0.3869 0.3441 0.2662 0.2662 0.2374 0.2374 0.1672 0.1672 0.1344 0.1344
0.1033 0.0082 0.0123 0.0123 0.0141 0.0892 0.0255 0.0713 0.0698 0.0698
0.0371 0.0431 0.0470 0.0508 0.0539 0.0559 0.0602 0.0611 0.0333 0.0332
free energy = -0.516424382324E+02 energy without entropy= -0.503030859903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 77) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1881744E-02 (-0.4566813E-03)
number of electron 88.0000013 magnetization
augmentation part 1.9029647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3102
2.1517 1.6264 0.9823 0.8805 0.7081 0.6972 0.6787 0.5143 0.4855 0.4855
0.4050 0.3740 0.3411 0.2778 0.2778 0.1817 0.1817 0.1547 0.1547 0.1303
0.0985 0.0985 0.0085 0.0122 0.0122 0.0146 0.0262 0.0748 0.0748 0.0679
0.0679 0.0330 0.0330 0.0370 0.0430 0.0470 0.0616 0.0600 0.0552 0.0521
0.0520
free energy = -0.516405564886E+02 energy without entropy= -0.503005022532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 78) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2376094E-02 (-0.7446469E-04)
number of electron 88.0000012 magnetization
augmentation part 1.9048206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
2.1366 1.2404 0.9679 0.7498 0.7498 0.7734 0.7227 0.6596 0.5058 0.4390
0.4390 0.3842 0.3362 0.3362 0.2626 0.2275 0.2275 0.1758 0.1758 0.1287
0.1287 0.1069 0.0084 0.0115 0.0115 0.0147 0.0266 0.0755 0.0727 0.0727
0.0327 0.0327 0.0369 0.0424 0.0686 0.0632 0.0632 0.0600 0.0464 0.0491
0.0545 0.0532
free energy = -0.516429325831E+02 energy without entropy= -0.503037156273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 79) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2238588E-03 (-0.3014155E-04)
number of electron 88.0000013 magnetization
augmentation part 1.9066255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.2959 1.1873 0.9751 0.8888 0.8888 0.7552 0.7202 0.6624 0.6624 0.4994
0.4994 0.4015 0.3544 0.3544 0.3355 0.2818 0.2187 0.2187 0.1625 0.1625
0.1310 0.1310 0.0083 0.0117 0.0117 0.0143 0.0884 0.0261 0.0762 0.0762
0.0316 0.0326 0.0363 0.0723 0.0441 0.0631 0.0631 0.0615 0.0578 0.0544
0.0526 0.0484 0.0475
free energy = -0.516431564418E+02 energy without entropy= -0.503043797041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 80) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1289130E-03 (-0.1478660E-04)
number of electron 88.0000013 magnetization
augmentation part 1.9048121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
2.5418 1.2066 0.9774 0.8991 0.8991 0.8330 0.7492 0.6625 0.6625 0.5062
0.5062 0.4593 0.4101 0.3477 0.3477 0.3374 0.2840 0.2338 0.2338 0.1737
0.1380 0.1380 0.1125 0.0909 0.0084 0.0122 0.0122 0.0136 0.0743 0.0743
0.0253 0.0308 0.0308 0.0373 0.0693 0.0427 0.0427 0.0483 0.0633 0.0612
0.0552 0.0552 0.0562 0.0542
free energy = -0.516432853548E+02 energy without entropy= -0.503035799976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 81) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1956967E-03 (-0.5878945E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9022961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
1.9498 0.9932 0.9251 0.9251 0.7278 0.7278 0.8025 0.6435 0.6435 0.4552
0.3718 0.3718 0.3447 0.2500 0.2500 0.1915 0.1698 0.1698 0.1495 0.1228
0.1228 0.1232 0.0087 0.0098 0.0159 0.0214 0.0275 0.0317 0.0379 0.0379
0.0771 0.0771 0.0716 0.0716 0.0454 0.0615 0.0581 0.0581 0.0549 0.0508
free energy = -0.516434810515E+02 energy without entropy= -0.503022540901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 82) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1708621E-03 (-0.8527513E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9033326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3301
2.9727 0.7416 0.7416 1.0024 0.9101 0.9101 0.8457 0.6542 0.6542 0.4559
0.3878 0.3498 0.3498 0.3495 0.2418 0.2059 0.1807 0.1807 0.1459 0.1262
0.1262 0.1310 0.0084 0.0099 0.0155 0.0241 0.0283 0.0283 0.0361 0.0361
0.0810 0.0795 0.0723 0.0723 0.0463 0.0463 0.0575 0.0575 0.0615 0.0585
0.0508
free energy = -0.516436519137E+02 energy without entropy= -0.503029325403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 83) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1750181E-03 (-0.5110857E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9032639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
3.2605 1.1400 0.9830 0.9830 0.8980 0.6953 0.6953 0.6385 0.6385 0.6020
0.4383 0.3893 0.3771 0.3239 0.3001 0.2592 0.2592 0.1825 0.1825 0.1372
0.1297 0.1297 0.0971 0.0090 0.0098 0.0155 0.0172 0.0265 0.0785 0.0785
0.0755 0.0329 0.0373 0.0395 0.0643 0.0581 0.0581 0.0506 0.0506 0.0584
0.0550 0.0504
free energy = -0.516438269317E+02 energy without entropy= -0.503031917773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 84) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1204075E-03 (-0.2069181E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9035114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
3.5134 1.3181 1.0303 0.8636 0.8636 0.8332 0.8332 0.5661 0.5661 0.4718
0.4718 0.4121 0.4121 0.4146 0.3286 0.2876 0.2433 0.2149 0.2149 0.1412
0.1344 0.1344 0.1087 0.1087 0.0090 0.0104 0.0136 0.0192 0.0830 0.0264
0.0753 0.0620 0.0620 0.0342 0.0328 0.0408 0.0653 0.0653 0.0594 0.0492
0.0563 0.0524 0.0524
free energy = -0.516439473393E+02 energy without entropy= -0.503037554006E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 85) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.6704359E-04 (-0.1448487E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9034931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3681
3.6672 1.2468 1.1097 0.9266 0.8401 0.8401 0.7657 0.6703 0.6703 0.6668
0.5768 0.4171 0.4015 0.4015 0.3575 0.3252 0.2510 0.2365 0.2365 0.1496
0.1496 0.1390 0.1144 0.1144 0.0089 0.0105 0.0128 0.0188 0.0826 0.0265
0.0348 0.0348 0.0325 0.0755 0.0460 0.0657 0.0657 0.0636 0.0636 0.0596
0.0596 0.0564 0.0526 0.0526
free energy = -0.516440143828E+02 energy without entropy= -0.503035322403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 86) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5023474E-04 (-0.1060287E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9037316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
1.8378 1.2881 1.0884 0.8851 0.7912 0.6168 0.6168 0.5456 0.5240 0.4073
0.4073 0.4002 0.3724 0.3555 0.3298 0.2944 0.2460 0.1778 0.1370 0.1370
0.1093 0.0094 0.0094 0.0137 0.0175 0.0860 0.0805 0.0308 0.0308 0.0713
0.0713 0.0344 0.0383 0.0652 0.0470 0.0470 0.0622 0.0556 0.0556 0.0530
free energy = -0.516440646176E+02 energy without entropy= -0.503036915288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4575166E-04 (-0.3263216E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9042805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3534
3.4942 1.3579 1.1056 0.8852 0.8051 0.6614 0.6614 0.5620 0.5055 0.4190
0.4190 0.4044 0.3943 0.3584 0.3377 0.3377 0.2442 0.1661 0.1503 0.1503
0.1158 0.0092 0.0092 0.0142 0.0169 0.0877 0.0877 0.0825 0.0755 0.0279
0.0335 0.0335 0.0340 0.0670 0.0435 0.0616 0.0597 0.0504 0.0504 0.0538
0.0538
free energy = -0.516441103693E+02 energy without entropy= -0.503044132078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 88) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.7520970E-04 (-0.6678439E-05)
number of electron 88.0000013 magnetization
augmentation part 1.9046849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3616
3.6830 1.4559 1.0928 0.8987 0.8466 0.5302 0.5302 0.6266 0.5436 0.5436
0.5166 0.4048 0.4048 0.3946 0.3803 0.3268 0.3268 0.2129 0.1495 0.1495
0.1329 0.1011 0.0093 0.0093 0.0141 0.0169 0.0870 0.0271 0.0331 0.0333
0.0341 0.0772 0.0705 0.0705 0.0717 0.0431 0.0518 0.0518 0.0602 0.0602
0.0556 0.0568
free energy = -0.516441855789E+02 energy without entropy= -0.503045609166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 89) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1509875E-04 (-0.7418244E-06)
number of electron 88.0000013 magnetization
augmentation part 1.9048499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
4.1268 1.5569 1.0331 1.0331 0.8386 0.7609 0.6647 0.6304 0.5475 0.5475
0.4675 0.3990 0.3919 0.3673 0.3514 0.3514 0.3019 0.3019 0.1521 0.1521
0.1308 0.0995 0.0995 0.0761 0.0761 0.0093 0.0093 0.0134 0.0170 0.0242
0.0797 0.0752 0.0313 0.0335 0.0692 0.0371 0.0437 0.0616 0.0600 0.0514
0.0514 0.0560 0.0541
free energy = -0.516442006777E+02 energy without entropy= -0.503045112709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5623862E-05 (-0.1716805E-06)
number of electron 88.0000013 magnetization
augmentation part 1.9048499 magnetization
free energy = -0.516442063016E+02 energy without entropy= -0.503045304468E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0810 2 -93.8125 3 -62.5986 4 -62.0927 5 -62.9388
6 -62.3806 7 -62.0779 8 -62.2556 9 -62.0951 10 -59.6837
11 -80.1696 12 -80.0493 13 -79.9328 14 -80.0172 15 -43.3611
16 -41.8935 17 -41.4899 18 -41.4905 19 -43.2445 20 -42.2290
21 -41.6953 22 -42.2920 23 -43.0982 24 -41.7658 25 -43.3702
26 -42.0876 27 -48.1458 28 -41.6782 29 -41.4684 30 -41.6372
31 -41.5238 32 -41.6075 33 -41.4913 34 -41.6169 35 -41.8027
36 -43.9003 37 -48.3228 38 -43.3616
E-fermi : -5.7958 XC(G=0): -2.0609 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7671 2.00000
2 -20.6788 2.00000
3 -20.6704 2.00000
4 -20.6471 2.00000
5 -16.3549 2.00000
6 -16.3496 2.00000
7 -16.3464 2.00000
8 -15.8588 2.00000
9 -15.5343 2.00000
10 -15.3686 2.00000
11 -15.2807 2.00000
12 -15.2737 2.00000
13 -14.2813 2.00000
14 -12.7277 2.00000
15 -10.7004 2.00000
16 -8.5302 2.00000
17 -8.0728 2.00000
18 -8.0670 2.00000
19 -8.0650 2.00000
20 -8.0496 2.00000
21 -8.0029 2.00000
22 -6.8114 2.00000
23 -6.1349 2.03747
24 -6.0849 2.05998
25 -6.0542 2.06964
26 -5.9652 2.00233
27 -5.9274 1.88885
28 -5.9244 1.87683
29 -5.9030 1.77865
30 -5.8927 1.72318
31 -5.8847 1.67651
32 -5.8824 1.66226
33 -5.8729 1.60183
34 -5.8591 1.50739
35 -5.8550 1.47774
36 -5.8490 1.43323
37 -5.8427 1.38538
38 -5.8403 1.36624
39 -5.8300 1.28473
40 -5.8252 1.24581
41 -5.8192 1.19688
42 -5.8068 1.09315
43 -5.8010 1.04438
44 -5.7920 0.96751
45 -5.7877 0.93170
46 -5.7761 0.83408
47 -5.7754 0.82840
48 -5.7593 0.69692
49 -5.7507 0.62912
50 -5.7447 0.58263
51 -5.7431 0.57050
52 -5.7374 0.52849
53 -5.7309 0.48137
54 -5.7225 0.42318
55 -5.7202 0.40822
56 -5.7192 0.40136
57 -5.7154 0.37650
58 -5.7143 0.36954
59 -5.7111 0.34929
60 -5.7049 0.31181
61 -5.7004 0.28573
62 -5.6933 0.24619
63 -5.6712 0.14003
64 -5.6702 0.13562
65 -5.6593 0.09262
66 -5.6259 -0.00327
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.892 0.000 0.000 0.000 0.000 0.000 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.207 0.001 0.001
0.000 0.000 0.001 4.398 0.000 0.001 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.207
0.000 0.001 8.207 0.001 0.001 15.326 0.002 0.002
0.000 0.001 0.001 8.209 0.000 0.002 15.329 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.520 0.188 -0.023 -0.004 0.006 0.004 0.003 -0.001
0.188 0.024 0.008 -0.005 -0.003 0.001 0.000 -0.000
-0.023 0.008 0.488 -0.032 -0.031 0.029 -0.001 -0.001
-0.004 -0.005 -0.032 0.438 -0.007 -0.001 0.028 -0.001
0.006 -0.003 -0.031 -0.007 0.506 -0.001 -0.001 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.001 0.028 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -195.63517 -202.07535 -127.17819 -112.51955 -123.75684 -25.19916
Hartree 782.31693 778.87205 767.63364 -80.41974 -48.06962 -29.90215
E(xc) -297.26230 -297.61009 -297.20626 -0.51859 -0.23503 0.26795
Local -1462.16452 -1448.75228 -1512.76271 197.89205 166.00359 48.92042
n-local -23.45295 -12.30072 -11.22636 2.74423 -3.10031 -4.18546
augment 10.90151 11.50075 11.77591 0.08572 -0.27706 0.47025
Kinetic 1176.48749 1154.72001 1157.82613 -0.71706 4.84882 9.89436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9027074 -9.7393220 -5.2315388 6.5470548 -4.5864505 0.2662047
in kB -0.9395257 -3.1523477 -1.6933036 2.1190995 -1.4845065 0.0861631
external PRESSURE = -1.9283923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.168E+01 -.918E+00 0.112E+02 -.169E+01 0.777E+00 -.113E+02 0.207E-01 0.197E+00 0.234E+00 0.344E-03 -.158E-02 0.395E-02
-.230E+01 -.568E+02 0.107E+03 0.112E+01 0.500E+02 -.952E+02 0.211E+01 0.119E+02 -.213E+02 -.149E-03 0.120E-02 -.119E-02
-.328E+01 0.339E+02 0.241E+01 0.361E+01 -.399E+02 -.223E+01 -.561E+00 0.723E+01 -.182E+00 0.478E-04 0.357E-02 0.267E-02
0.187E+02 -.172E+02 0.991E+01 -.289E+02 0.305E+02 -.153E+02 0.102E+02 -.133E+02 0.540E+01 -.968E-03 -.448E-03 0.288E-03
-.550E+01 -.236E+01 0.649E+01 0.558E+01 0.210E+01 -.643E+01 -.123E+00 0.410E+00 -.814E-01 -.241E-02 -.100E-02 0.214E-02
0.141E+02 -.475E+01 0.101E+02 -.200E+02 0.703E+01 -.217E+02 0.718E+01 -.290E+01 0.143E+02 0.835E-04 -.181E-03 0.241E-02
0.161E+02 -.164E+02 0.185E+02 -.288E+02 0.241E+02 -.278E+02 0.126E+02 -.768E+01 0.922E+01 0.133E-02 -.278E-02 0.775E-03
0.319E+01 -.196E+01 0.216E+02 -.138E+01 0.314E+01 -.354E+02 -.215E+01 -.142E+01 0.164E+02 -.195E-02 0.878E-03 0.727E-03
-.195E+02 0.378E+01 -.227E+01 0.348E+02 -.558E+01 -.642E+01 -.154E+02 0.184E+01 0.874E+01 0.217E-02 -.209E-02 -.391E-03
0.159E+02 0.463E+02 -.822E+02 -.166E+02 -.503E+02 0.895E+02 -.531E-01 -.102E+01 0.186E+01 0.836E-03 0.465E-03 -.162E-03
-.306E+02 -.470E+01 0.210E+02 0.330E+02 0.347E+01 -.225E+02 -.348E+01 0.162E+01 0.252E+01 -.143E-02 0.161E-02 0.137E-02
-.698E+01 0.363E+02 -.186E+02 0.725E+01 -.365E+02 0.185E+02 -.267E+00 0.280E+00 0.605E-01 0.138E-02 0.323E-02 0.579E-03
0.136E+01 -.102E+01 0.217E+01 -.142E+01 0.156E+01 -.130E+01 -.788E-01 -.580E+00 -.100E+01 -.120E-02 -.242E-02 -.579E-02
0.186E+01 -.164E+02 -.233E+02 -.194E+01 0.161E+02 0.229E+02 0.175E+00 0.382E+00 0.380E+00 -.630E-03 -.250E-03 -.681E-02
0.325E+02 -.312E+01 -.210E+02 -.368E+02 0.364E+01 0.235E+02 0.445E+01 -.565E+00 -.254E+01 0.972E-03 -.668E-03 -.336E-03
-.283E+01 -.339E+01 -.151E+01 0.272E+01 0.323E+01 0.152E+01 0.486E-02 0.212E-01 0.412E-02 0.839E-03 0.137E-02 -.565E-03
0.162E+01 0.196E+01 -.694E+00 -.166E+01 -.199E+01 0.696E+00 0.692E-02 0.107E-01 0.236E-01 0.327E-04 -.174E-03 -.609E-03
0.153E+01 -.101E+01 -.261E+01 -.154E+01 0.956E+00 0.255E+01 0.234E-01 -.132E-02 -.223E-01 -.184E-03 -.695E-04 0.247E-04
0.154E+02 -.135E+02 -.280E+01 -.156E+02 0.133E+02 0.293E+01 0.189E+01 -.155E+01 -.615E+00 0.197E-03 -.399E-03 0.667E-03
0.628E+01 -.703E+01 -.985E+01 -.566E+01 0.688E+01 0.880E+01 -.809E-02 0.757E-01 -.177E+00 0.110E-02 -.553E-03 -.341E-03
-.157E+01 -.469E+01 -.265E+01 0.157E+01 0.465E+01 0.264E+01 -.109E-01 0.143E-01 -.649E-02 0.896E-04 -.179E-03 -.235E-03
0.583E+01 0.349E+01 -.310E+02 -.595E+01 -.355E+01 0.318E+02 0.437E+00 0.300E+00 -.345E+01 -.437E-03 0.132E-03 0.193E-02
-.118E+02 -.960E+01 0.580E+01 0.124E+02 0.973E+01 -.593E+01 -.202E+01 0.347E+00 0.616E+00 0.107E-03 -.119E-02 0.574E-03
0.667E+01 0.304E+01 -.147E+01 -.644E+01 -.299E+01 0.144E+01 -.295E-01 -.141E-01 -.208E-01 -.293E-03 -.224E-03 -.819E-03
-.276E+02 0.162E+02 -.201E+02 0.315E+02 -.187E+02 0.230E+02 -.374E+01 0.248E+01 -.290E+01 0.767E-03 -.115E-02 0.598E-03
-.122E+02 0.382E+01 -.280E+02 0.123E+02 -.385E+01 0.282E+02 -.150E+01 0.570E+00 -.284E+01 -.313E-02 0.929E-03 -.594E-02
0.220E+02 0.626E+01 0.118E+02 -.549E+02 -.157E+02 -.155E+02 0.928E+01 0.267E+01 0.125E+01 -.505E-03 -.671E-04 -.458E-03
0.102E+01 -.412E+00 0.216E+01 -.995E+00 0.340E+00 -.210E+01 -.154E-02 -.963E-02 0.940E-02 0.422E-03 0.481E-03 -.502E-03
0.132E+01 -.990E-01 0.175E+01 -.133E+01 0.118E+00 -.174E+01 0.406E-02 0.116E-01 0.106E-01 -.868E-04 -.446E-03 0.249E-03
-.540E+00 -.213E+01 -.180E+01 0.496E+00 0.205E+01 0.179E+01 0.176E-01 0.151E-01 -.305E-01 -.257E-03 -.190E-03 -.987E-04
0.364E+01 0.409E+00 -.493E+00 -.352E+01 -.352E+00 0.461E+00 0.364E-01 0.153E-01 -.155E-01 0.918E-03 0.428E-03 -.273E-03
-.266E+01 -.114E+01 0.368E+01 0.278E+01 0.842E+00 -.341E+01 -.896E-03 -.309E-01 0.250E-01 -.104E-02 -.455E-03 0.142E-02
-.599E+00 -.270E+00 0.389E+01 0.641E+00 0.224E+00 -.380E+01 -.636E-02 0.788E-02 0.309E-01 -.158E-03 -.270E-03 0.605E-04
0.226E+01 -.291E+01 -.109E+01 -.226E+01 0.290E+01 0.108E+01 -.197E-02 -.371E-02 -.121E-01 -.213E-03 0.171E-03 -.630E-03
-.252E+01 -.414E+01 0.313E+01 0.235E+01 0.435E+01 -.329E+01 -.329E-01 0.192E-01 -.730E-01 -.533E-04 -.174E-02 0.159E-02
-.458E+01 -.347E+01 -.130E+02 0.524E+01 0.307E+01 0.143E+02 -.598E-01 -.177E-01 -.621E+00 0.373E-03 -.230E-03 -.342E-04
-.234E+02 -.893E+01 0.955E+01 0.559E+02 0.185E+02 -.735E+01 -.905E+01 -.272E+01 -.245E-01 0.212E-03 -.253E-04 -.652E-03
-.212E+02 0.302E+02 -.114E+02 0.242E+02 -.341E+02 0.130E+02 -.302E+01 0.398E+01 -.165E+01 -.688E-03 0.651E-03 -.501E-03
-----------------------------------------------------------------------------------------------
-.686E+01 -.254E+01 -.235E+02 0.107E-13 -.568E-13 0.444E-13 0.689E+01 0.255E+01 0.235E+02 -.355E-02 -.366E-02 -.432E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.005190 0.054308 0.081019
20.39123 2.93663 6.73984 0.933813 5.061553 -9.099611
8.39356 2.37042 10.67214 -0.234561 1.311971 0.002952
21.92365 7.84113 1.24357 0.019302 0.004375 0.013490
2.49139 15.17118 7.48378 -0.048570 0.147552 -0.024478
3.46409 11.98721 10.77512 1.305283 -0.621385 2.655422
15.01625 11.69274 9.29382 -0.073133 0.021517 -0.095570
0.76572 10.33656 5.61945 -0.345311 -0.244777 2.657636
11.67493 4.86248 3.09507 -0.086411 0.039341 0.051102
20.26986 2.22968 8.02376 -0.789330 -5.022657 9.153339
16.27230 5.23043 12.69258 -1.137411 0.394685 0.952425
14.80885 2.56101 0.35743 -0.001994 0.120503 -0.047947
8.73961 8.13662 12.83065 -0.148470 -0.035798 -0.130792
7.73917 10.69248 16.44504 0.087434 0.120649 0.006311
10.68665 4.98827 3.66346 0.099209 -0.040104 -0.085009
9.94386 13.84808 1.06511 -0.098370 -0.141008 0.016115
6.06072 3.79471 2.15167 -0.040035 -0.011375 0.024720
3.36742 3.13859 10.66369 0.012419 -0.057660 -0.083547
7.71446 4.51455 10.82258 1.650698 -1.774275 -0.477698
14.50591 5.82642 14.20904 0.615269 -0.073758 -1.235210
16.70764 9.50239 14.68601 -0.014033 -0.025239 -0.012590
0.60618 10.22405 6.90344 0.315602 0.238086 -2.652831
8.48462 3.93535 10.59154 -1.459048 0.473732 0.483442
5.09052 7.62530 13.59053 0.204121 0.032164 -0.046795
15.81399 11.16723 9.91109 0.092890 0.039079 0.009710
4.07508 11.75712 11.93579 -1.389845 0.542521 -2.631987
12.04673 7.12755 11.65427 -23.610834 -6.800043 -2.457568
15.09487 15.01267 6.80702 0.018258 -0.081487 0.066518
17.90035 8.92868 6.55313 -0.003728 0.029678 0.022930
-0.13037 6.16214 9.27427 -0.028164 -0.071161 -0.045098
0.39648 9.60036 11.99183 0.158019 0.072372 -0.047535
6.88328 13.64922 8.72097 0.121338 -0.333778 0.299007
2.30406 2.09207 3.64377 0.034553 -0.038782 0.123953
2.25427 12.66824 0.62052 -0.001722 -0.011532 -0.021536
8.20064 11.26320 10.56020 -0.208334 0.225084 -0.236247
12.71095 7.18286 12.89456 0.606434 -0.427045 0.676971
12.52286 7.26625 11.70243 23.460020 6.850216 2.177062
0.57853 6.97722 1.60257 -0.020545 0.032479 -0.042072
-----------------------------------------------------------------------------------
total drift: 0.031212 0.011708 0.011243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -51.6442063016 eV
energy without entropy= -50.3045304468 energy(sigma->0) = -51.19764768
d Force = 0.3589924E+00[ 0.104E+01,-0.319E+00] d Energy = 0.3657701E+00-0.678E-02
d Force = 0.1731560E+02[ 0.149E+02, 0.197E+02] d Ewald = 0.1722705E+02 0.885E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.714E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 38.0210
eigenvalue spectrum of G is248.5044118.5537118.5537 32.6019 25.3059 11.9559 6.5668 2.3877 1.5483 1.1626
1.0919 0.5571 0.5571 0.3878 0.5798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1093085E+01 (-0.6406634E+02)
number of electron 87.9999998 magnetization
augmentation part 1.7206537 magnetization
free energy = -0.505511151893E+02 energy without entropy= -0.493213447501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5813701E+02 (-0.2989893E+02)
number of electron 87.9999979 magnetization
augmentation part 1.7403140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
0.1985
free energy = -0.108688124445E+03 energy without entropy= -0.108726560007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2171408E+02 (-0.6993862E+01)
number of electron 88.0000008 magnetization
augmentation part 2.3820940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1751
0.2030 0.1473
free energy = -0.869740421200E+02 energy without entropy= -0.870800326600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1988677E+02 (-0.1205839E+01)
number of electron 88.0000010 magnetization
augmentation part 3.2644013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
0.1912 0.1912 0.1210
free energy = -0.670872688686E+02 energy without entropy= -0.668031223255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6278013E+01 (-0.2596261E+01)
number of electron 88.0000021 magnetization
augmentation part 2.1387024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1409
0.1949 0.1949 0.1136 0.0600
free energy = -0.608092559290E+02 energy without entropy= -0.607353239789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2525685E+01 (-0.7185188E+00)
number of electron 87.9999981 magnetization
augmentation part 2.3014939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1458
0.2429 0.2429 0.1012 0.1012 0.0408
free energy = -0.582835714132E+02 energy without entropy= -0.578702117903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9640029E+00 (-0.9439864E+00)
number of electron 88.0000000 magnetization
augmentation part 2.1620439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1491
0.2932 0.2932 0.1146 0.1034 0.0450 0.0450
free energy = -0.573195685533E+02 energy without entropy= -0.568770636340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1930898E+01 (-0.4726217E+00)
number of electron 88.0000020 magnetization
augmentation part 2.9521582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1443
0.3120 0.3120 0.1404 0.1126 0.0465 0.0465 0.0399
free energy = -0.553886708770E+02 energy without entropy= -0.551238284963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1135578E+01 (-0.1697878E+00)
number of electron 88.0000009 magnetization
augmentation part 2.3636718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
0.3508 0.3508 0.1443 0.1443 0.0568 0.0568 0.0440 0.0380
free energy = -0.542530924213E+02 energy without entropy= -0.534934808253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3260752E+00 (-0.1708673E+00)
number of electron 88.0000009 magnetization
augmentation part 1.5241783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1504
0.3426 0.3426 0.1832 0.1832 0.1223 0.0557 0.0469 0.0469 0.0303
free energy = -0.539270172629E+02 energy without entropy= -0.528793373883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3468444E+00 (-0.5414922E+00)
number of electron 88.0000026 magnetization
augmentation part 2.5028166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1455
0.3470 0.3470 0.2196 0.1478 0.1478 0.0789 0.0471 0.0471 0.0439 0.0282
free energy = -0.542738616284E+02 energy without entropy= -0.537406281088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6733689E+00 (-0.4235476E+00)
number of electron 87.9999998 magnetization
augmentation part 1.9670913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1515
0.3806 0.3806 0.2411 0.2411 0.0956 0.0956 0.0703 0.0465 0.0465 0.0411
0.0278
free energy = -0.536004927194E+02 energy without entropy= -0.526826698434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2427274E+00 (-0.1348625E+00)
number of electron 88.0000000 magnetization
augmentation part 2.2908430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1831
0.5602 0.5602 0.2725 0.2725 0.1155 0.1155 0.0808 0.0596 0.0465 0.0465
0.0398 0.0279
free energy = -0.533577652923E+02 energy without entropy= -0.524521523724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3673808E+00 (-0.8108050E-01)
number of electron 88.0000030 magnetization
augmentation part 1.8660312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
0.6858 0.6858 0.2969 0.2969 0.1215 0.1215 0.0724 0.0724 0.0466 0.0466
0.0420 0.0280 0.0370
free energy = -0.529903844538E+02 energy without entropy= -0.518411366922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3600436E-01 (-0.1698875E+00)
number of electron 88.0000014 magnetization
augmentation part 1.1253374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1893
0.6958 0.6958 0.3130 0.3130 0.1214 0.1214 0.0754 0.0669 0.0471 0.0471
0.0428 0.0428 0.0399 0.0279
free energy = -0.529543800896E+02 energy without entropy= -0.516144815473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3423681E+00 (-0.2429388E+00)
number of electron 88.0000025 magnetization
augmentation part 1.4758247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1780
0.6503 0.6503 0.3214 0.3214 0.1240 0.1240 0.0770 0.0770 0.0776 0.0563
0.0465 0.0465 0.0393 0.0280 0.0305
free energy = -0.526120119795E+02 energy without entropy= -0.513368704426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1387269E-01 (-0.2639707E+00)
number of electron 88.0000020 magnetization
augmentation part 2.1760753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.6638 0.6638 0.3023 0.3023 0.1423 0.1423 0.0997 0.0997 0.0842 0.0628
0.0464 0.0464 0.0526 0.0389 0.0280 0.0292
free energy = -0.526258846739E+02 energy without entropy= -0.516153169575E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1403323E+00 (-0.2088900E+00)
number of electron 88.0000036 magnetization
augmentation part 1.6149393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.6448 0.6448 0.3025 0.3025 0.1363 0.1363 0.1122 0.1122 0.0786 0.0648
0.0464 0.0464 0.0413 0.0392 0.0392 0.0278 0.0263
free energy = -0.527662169828E+02 energy without entropy= -0.516189373228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1902957E+00 (-0.4821851E-01)
number of electron 88.0000021 magnetization
augmentation part 1.9481203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1747
0.6364 0.6364 0.3116 0.3116 0.2471 0.2471 0.1469 0.1100 0.0813 0.0813
0.0463 0.0463 0.0591 0.0545 0.0391 0.0334 0.0277 0.0277
free energy = -0.525759212639E+02 energy without entropy= -0.513399227655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1256908E+00 (-0.9546431E-01)
number of electron 88.0000004 magnetization
augmentation part 1.9592535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1880
0.7066 0.7066 0.3800 0.3800 0.2858 0.2858 0.1554 0.0977 0.0801 0.0801
0.0707 0.0707 0.0463 0.0463 0.0518 0.0390 0.0331 0.0276 0.0276
free energy = -0.527016120170E+02 energy without entropy= -0.515983768265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2540873E+00 (-0.1258551E+00)
number of electron 87.9999989 magnetization
augmentation part 1.6078601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1991
0.8499 0.8499 0.4052 0.4052 0.2756 0.2756 0.1360 0.1360 0.1022 0.0802
0.0802 0.0667 0.0463 0.0463 0.0495 0.0495 0.0394 0.0333 0.0277 0.0277
free energy = -0.529556992918E+02 energy without entropy= -0.518387472597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2310052E+00 (-0.9476189E-01)
number of electron 88.0000003 magnetization
augmentation part 1.2951867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2094
0.9633 0.9633 0.4231 0.4231 0.2930 0.2930 0.1588 0.1588 0.0932 0.0847
0.0847 0.0738 0.0463 0.0463 0.0583 0.0583 0.0485 0.0392 0.0329 0.0276
0.0276
free energy = -0.527246940764E+02 energy without entropy= -0.513800327804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1849691E-01 (-0.1090542E+00)
number of electron 88.0000032 magnetization
augmentation part 1.8389276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2031
0.9561 0.9561 0.4336 0.4336 0.2975 0.2975 0.1636 0.1636 0.0929 0.0929
0.0745 0.0745 0.0684 0.0463 0.0463 0.0542 0.0542 0.0391 0.0350 0.0340
0.0277 0.0277
free energy = -0.527431909825E+02 energy without entropy= -0.515518996460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5770033E-02 (-0.2311367E-01)
number of electron 88.0000032 magnetization
augmentation part 1.8851335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1989
0.9372 0.9372 0.4469 0.4469 0.2977 0.2977 0.1688 0.1688 0.0930 0.0930
0.0759 0.0759 0.0904 0.0463 0.0463 0.0614 0.0590 0.0590 0.0466 0.0392
0.0330 0.0276 0.0276
free energy = -0.527374209496E+02 energy without entropy= -0.515812147665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1172126E-01 (-0.1674489E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8991520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1954
0.9237 0.9237 0.4563 0.4563 0.2944 0.2944 0.1735 0.1735 0.1176 0.1176
0.0970 0.0850 0.0850 0.0700 0.0463 0.0463 0.0577 0.0577 0.0486 0.0390
0.0383 0.0330 0.0276 0.0276
free energy = -0.527256996862E+02 energy without entropy= -0.515246250761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7969300E-01 (-0.1697692E-01)
number of electron 88.0000026 magnetization
augmentation part 1.7937645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
1.0205 1.0205 0.4974 0.4974 0.2821 0.2821 0.2357 0.2357 0.1912 0.1912
0.1019 0.1019 0.0799 0.0799 0.0683 0.0463 0.0463 0.0574 0.0574 0.0500
0.0433 0.0393 0.0330 0.0276 0.0276
free energy = -0.526460066876E+02 energy without entropy= -0.513512130281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1457905E-03 (-0.2107031E-01)
number of electron 88.0000018 magnetization
augmentation part 1.8326191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
1.1395 1.1395 0.5200 0.5200 0.3108 0.3108 0.2643 0.2643 0.1758 0.1758
0.1165 0.1165 0.0884 0.0795 0.0795 0.0463 0.0463 0.0641 0.0573 0.0573
0.0491 0.0393 0.0428 0.0330 0.0276 0.0276
free energy = -0.526461524782E+02 energy without entropy= -0.513522349897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 28) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8620345E-01 (-0.3460886E-01)
number of electron 88.0000021 magnetization
augmentation part 1.5008782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2368
1.2728 1.2728 0.5490 0.5490 0.3468 0.3468 0.3131 0.3131 0.1711 0.1711
0.1579 0.1055 0.1055 0.0802 0.0802 0.0463 0.0463 0.0654 0.0654 0.0571
0.0571 0.0494 0.0393 0.0429 0.0330 0.0276 0.0276
free energy = -0.527323559300E+02 energy without entropy= -0.513330785441E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2483055E-01 (-0.4677351E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8265666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
1.5389 1.1953 0.5646 0.5646 0.3839 0.3839 0.3263 0.3263 0.1713 0.1713
0.1691 0.1087 0.1087 0.0803 0.0803 0.0877 0.0674 0.0463 0.0463 0.0579
0.0579 0.0544 0.0492 0.0429 0.0393 0.0330 0.0276 0.0276
free energy = -0.527571864774E+02 energy without entropy= -0.515415698182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8710726E-01 (-0.2180268E-01)
number of electron 88.0000021 magnetization
augmentation part 1.8597064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
1.7691 1.0653 0.5920 0.5920 0.3970 0.3970 0.3101 0.3101 0.1682 0.1682
0.1604 0.1604 0.1010 0.1010 0.0798 0.0798 0.0818 0.0463 0.0463 0.0642
0.0575 0.0575 0.0545 0.0491 0.0429 0.0393 0.0330 0.0276 0.0276
free energy = -0.526700792168E+02 energy without entropy= -0.514654836529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1599540E-01 (-0.2438773E-01)
number of electron 88.0000019 magnetization
augmentation part 1.5710270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2499
1.9125 1.0045 0.6353 0.6353 0.4215 0.4215 0.3038 0.3038 0.2126 0.2126
0.1769 0.1769 0.1085 0.1085 0.0938 0.0799 0.0799 0.0463 0.0463 0.0669
0.0590 0.0590 0.0553 0.0553 0.0491 0.0429 0.0393 0.0330 0.0276 0.0276
free energy = -0.526860746191E+02 energy without entropy= -0.513176471484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3207934E-01 (-0.6861584E-02)
number of electron 88.0000018 magnetization
augmentation part 1.4406991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2482
1.9087 0.9995 0.6616 0.6616 0.4357 0.4357 0.3094 0.3094 0.2309 0.2309
0.1787 0.1787 0.1096 0.1096 0.0970 0.0801 0.0801 0.0463 0.0463 0.0670
0.0670 0.0645 0.0571 0.0571 0.0276 0.0276 0.0330 0.0393 0.0429 0.0533
0.0490
free energy = -0.527181539619E+02 energy without entropy= -0.513019174840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8952158E-01 (-0.7027619E-02)
number of electron 88.0000014 magnetization
augmentation part 1.6004151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
1.8849 1.0075 0.6720 0.6720 0.4466 0.4466 0.3153 0.3153 0.2542 0.2542
0.1722 0.1722 0.1331 0.1331 0.1021 0.1021 0.0801 0.0801 0.0816 0.0463
0.0463 0.0660 0.0276 0.0276 0.0581 0.0581 0.0330 0.0393 0.0575 0.0429
0.0536 0.0491
free energy = -0.526286323839E+02 energy without entropy= -0.512337528259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2426025E-01 (-0.7196812E-02)
number of electron 88.0000009 magnetization
augmentation part 1.7475777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2556
1.9932 1.0067 0.6967 0.6967 0.4580 0.4580 0.3371 0.3371 0.3057 0.3057
0.1704 0.1704 0.1769 0.1769 0.1073 0.1073 0.0932 0.0800 0.0800 0.0463
0.0463 0.0705 0.0651 0.0579 0.0579 0.0595 0.0276 0.0276 0.0330 0.0393
0.0429 0.0534 0.0491
free energy = -0.526043721306E+02 energy without entropy= -0.512574220382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2267663E-01 (-0.3786180E-02)
number of electron 88.0000012 magnetization
augmentation part 1.8068154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
2.0625 1.0024 0.7339 0.7339 0.4752 0.4752 0.3700 0.3700 0.3165 0.3165
0.2234 0.1869 0.1718 0.1718 0.1081 0.1081 0.0978 0.0801 0.0801 0.0463
0.0463 0.0700 0.0700 0.0276 0.0276 0.0330 0.0393 0.0647 0.0580 0.0580
0.0429 0.0575 0.0491 0.0535
free energy = -0.526270487593E+02 energy without entropy= -0.513045576694E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2163849E-01 (-0.5154494E-02)
number of electron 88.0000008 magnetization
augmentation part 1.6417289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2675
2.0844 0.9973 0.8470 0.8470 0.5001 0.5001 0.4132 0.4132 0.3223 0.3223
0.2747 0.1950 0.1733 0.1733 0.1125 0.1046 0.1046 0.0801 0.0801 0.0787
0.0787 0.0463 0.0463 0.0276 0.0276 0.0330 0.0393 0.0655 0.0429 0.0584
0.0584 0.0490 0.0560 0.0560 0.0528
free energy = -0.526486872457E+02 energy without entropy= -0.512569220248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2247313E-01 (-0.3158264E-02)
number of electron 88.0000011 magnetization
augmentation part 1.5521743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
2.0862 0.9797 0.9797 0.9960 0.5134 0.5134 0.4395 0.4395 0.3238 0.3238
0.2941 0.2006 0.1739 0.1739 0.1134 0.1036 0.1036 0.0800 0.0800 0.0870
0.0870 0.0463 0.0463 0.0276 0.0276 0.0330 0.0393 0.0645 0.0645 0.0645
0.0429 0.0576 0.0576 0.0490 0.0539 0.0539
free energy = -0.526711603741E+02 energy without entropy= -0.512513238448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3188629E-01 (-0.3325340E-02)
number of electron 88.0000013 magnetization
augmentation part 1.6384186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2892
2.2469 1.1161 1.1161 0.9180 0.6191 0.6191 0.4477 0.4477 0.3265 0.3265
0.2820 0.2820 0.1731 0.1731 0.1652 0.1652 0.1068 0.1068 0.0801 0.0801
0.0897 0.0834 0.0463 0.0463 0.0276 0.0276 0.0330 0.0703 0.0393 0.0656
0.0429 0.0580 0.0580 0.0593 0.0490 0.0535 0.0535
free energy = -0.526392740846E+02 energy without entropy= -0.512401286346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3133490E-01 (-0.6620695E-02)
number of electron 88.0000011 magnetization
augmentation part 1.8822337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.2491 1.0290 1.0290 0.9082 0.7236 0.7236 0.4482 0.4482 0.3288 0.3288
0.3215 0.3215 0.1728 0.1728 0.1750 0.1750 0.1343 0.1060 0.1060 0.0801
0.0801 0.0866 0.0866 0.0463 0.0463 0.0276 0.0276 0.0330 0.0699 0.0393
0.0658 0.0429 0.0580 0.0580 0.0592 0.0490 0.0535 0.0535
free energy = -0.526079391845E+02 energy without entropy= -0.513024914706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1187353E-01 (-0.5437312E-02)
number of electron 88.0000005 magnetization
augmentation part 1.7781823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
2.2972 1.0267 1.0267 0.7827 0.7827 0.8238 0.4475 0.4475 0.3304 0.3304
0.3462 0.3462 0.1931 0.1931 0.1731 0.1731 0.1235 0.1235 0.1072 0.1072
0.0801 0.0801 0.0886 0.0850 0.0463 0.0463 0.0276 0.0276 0.0330 0.0703
0.0393 0.0657 0.0429 0.0580 0.0580 0.0591 0.0490 0.0536 0.0534
free energy = -0.526198127115E+02 energy without entropy= -0.512744354430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3547563E-02 (-0.7991519E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8369380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
2.3678 1.1269 1.1269 0.7701 0.7701 0.7118 0.4459 0.4459 0.3634 0.3634
0.3304 0.3304 0.2952 0.1958 0.1733 0.1733 0.1456 0.1456 0.1067 0.1067
0.0801 0.0801 0.0871 0.0864 0.0463 0.0463 0.0276 0.0276 0.0330 0.0702
0.0393 0.0429 0.0657 0.0580 0.0580 0.0490 0.0591 0.0611 0.0535 0.0534
free energy = -0.526233602746E+02 energy without entropy= -0.513020899500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 42) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1764377E-02 (-0.7268043E-03)
number of electron 88.0000007 magnetization
augmentation part 1.8487578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
2.4110 1.1365 1.1365 0.7576 0.7576 0.6844 0.4471 0.4471 0.4644 0.4644
0.3807 0.3280 0.3280 0.2797 0.1871 0.1731 0.1731 0.1328 0.1328 0.1064
0.1064 0.0801 0.0801 0.0866 0.0866 0.0463 0.0463 0.0276 0.0276 0.0330
0.0702 0.0393 0.0658 0.0429 0.0580 0.0580 0.0490 0.0534 0.0536 0.0592
0.0580
free energy = -0.526251246514E+02 energy without entropy= -0.513041935612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6885690E-03 (-0.9674554E-03)
number of electron 88.0000006 magnetization
augmentation part 1.8587357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
2.4138 1.1848 1.1848 0.7776 0.7507 0.7507 0.5184 0.5184 0.4501 0.4501
0.3282 0.3282 0.3287 0.3287 0.1731 0.1731 0.1844 0.1504 0.1293 0.1293
0.1065 0.1065 0.0801 0.0801 0.0867 0.0867 0.0463 0.0463 0.0276 0.0276
0.0330 0.0702 0.0393 0.0658 0.0429 0.0580 0.0580 0.0490 0.0534 0.0536
0.0592 0.0579
free energy = -0.526258132203E+02 energy without entropy= -0.513079937398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 44) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1746234E-02 (-0.3789583E-03)
number of electron 88.0000007 magnetization
augmentation part 1.8524476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
2.4150 1.1890 1.1890 0.8080 0.7274 0.7274 0.5418 0.5418 0.4536 0.4536
0.3290 0.3290 0.3132 0.3132 0.2482 0.2482 0.1732 0.1732 0.1884 0.1321
0.1321 0.1064 0.1064 0.0801 0.0801 0.0866 0.0866 0.0463 0.0463 0.0276
0.0276 0.0330 0.0702 0.0393 0.0429 0.0658 0.0580 0.0580 0.0490 0.0534
0.0536 0.0592 0.0579
free energy = -0.526240669860E+02 energy without entropy= -0.513064794805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3669594E-03 (-0.1169082E-03)
number of electron 88.0000007 magnetization
augmentation part 1.8701250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3042
2.4150 1.1645 1.1645 0.8038 0.6547 0.6547 0.6324 0.6324 0.4491 0.4491
0.3792 0.3792 0.3296 0.3296 0.3212 0.3212 0.1731 0.1731 0.1808 0.1808
0.1318 0.1318 0.1064 0.1064 0.0801 0.0801 0.0866 0.0866 0.0463 0.0463
0.0276 0.0276 0.0330 0.0702 0.0393 0.0658 0.0429 0.0580 0.0580 0.0490
0.0534 0.0536 0.0592 0.0579
free energy = -0.526244339454E+02 energy without entropy= -0.513180645949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1064504E-02 (-0.9131027E-04)
number of electron 88.0000006 magnetization
augmentation part 1.8788726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.2891 1.2973 1.2973 1.1462 1.1462 0.6633 0.6633 0.5411 0.5411 0.3852
0.3852 0.3203 0.2883 0.1765 0.1765 0.1430 0.1430 0.1172 0.0118 0.0118
0.0972 0.0547 0.0547 0.0222 0.0900 0.0264 0.0308 0.0348 0.0825 0.0783
0.0449 0.0708 0.0618 0.0618 0.0642 0.0619 0.0518 0.0580 0.0564 0.0538
free energy = -0.526254984491E+02 energy without entropy= -0.513227123283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9376796E-03 (-0.4106201E-03)
number of electron 88.0000009 magnetization
augmentation part 1.8841590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3505
2.3142 1.7863 1.7863 1.0115 1.0115 0.9327 0.5401 0.5401 0.5588 0.5588
0.3789 0.3789 0.3349 0.2689 0.1903 0.1903 0.1421 0.1421 0.1172 0.0113
0.0126 0.0976 0.0573 0.0573 0.0207 0.0896 0.0264 0.0308 0.0347 0.0824
0.0785 0.0449 0.0709 0.0624 0.0624 0.0644 0.0620 0.0519 0.0579 0.0563
0.0538
free energy = -0.526245607694E+02 energy without entropy= -0.513172168642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 48) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1199508E-02 (-0.1326136E-03)
number of electron 88.0000008 magnetization
augmentation part 1.8836865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3784
2.3183 1.9634 1.9634 1.6467 1.0076 1.0076 0.6079 0.6079 0.5427 0.5427
0.4017 0.3840 0.3840 0.3120 0.2679 0.1734 0.1734 0.1444 0.1444 0.1182
0.0115 0.0115 0.0975 0.0556 0.0556 0.0209 0.0265 0.0308 0.0894 0.0348
0.0824 0.0782 0.0449 0.0709 0.0621 0.0621 0.0646 0.0616 0.0519 0.0568
0.0579 0.0538
free energy = -0.526257602771E+02 energy without entropy= -0.513228012718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2484389E-03 (-0.5416467E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8940787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3855
2.3938 2.0022 2.0022 1.8206 1.0093 1.0093 0.5851 0.5851 0.5372 0.5372
0.4189 0.4189 0.3634 0.3634 0.3143 0.2073 0.2073 0.2192 0.1391 0.1391
0.1190 0.1000 0.0115 0.0115 0.0568 0.0568 0.0209 0.0908 0.0258 0.0308
0.0347 0.0824 0.0776 0.0450 0.0708 0.0610 0.0610 0.0653 0.0518 0.0607
0.0579 0.0567 0.0538
free energy = -0.526260087160E+02 energy without entropy= -0.513285616392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 50) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7210969E-04 (-0.7658917E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9048470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3877
2.3944 2.0033 2.0033 1.7659 1.0059 1.0059 0.6154 0.6154 0.5629 0.5629
0.4198 0.4198 0.4036 0.4036 0.3170 0.3029 0.3029 0.1825 0.1825 0.1470
0.1470 0.1163 0.1003 0.0117 0.0113 0.0182 0.0542 0.0542 0.0912 0.0268
0.0308 0.0347 0.0816 0.0781 0.0447 0.0609 0.0609 0.0702 0.0658 0.0518
0.0606 0.0567 0.0577 0.0538
free energy = -0.526259366063E+02 energy without entropy= -0.513314125882E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 51) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2632138E-03 (-0.2190396E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9050347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
2.3071 2.3071 1.4178 0.9692 0.9692 0.5621 0.5621 0.4308 0.4308 0.4886
0.4886 0.4503 0.3152 0.3152 0.3326 0.2057 0.1452 0.1230 0.1118 0.0096
0.0118 0.0125 0.0255 0.0304 0.0366 0.0366 0.0558 0.0558 0.0932 0.0785
0.0785 0.0844 0.0802 0.0674 0.0454 0.0608 0.0523 0.0552 0.0552 0.0580
free energy = -0.526261998201E+02 energy without entropy= -0.513304779618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 52) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.7947210E-04 (-0.2093751E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9032476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3777
2.2455 2.2455 1.6567 1.0574 1.0574 1.0410 0.6676 0.6676 0.6823 0.4352
0.4352 0.4488 0.3701 0.3701 0.3334 0.2097 0.1462 0.1315 0.1213 0.0095
0.0114 0.0150 0.0545 0.0545 0.0949 0.0949 0.0281 0.0281 0.0335 0.0335
0.0754 0.0754 0.0842 0.0783 0.0453 0.0668 0.0607 0.0581 0.0526 0.0560
0.0544
free energy = -0.526262792922E+02 energy without entropy= -0.513289797076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 53) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.9750583E-04 (-0.2641653E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9043438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
2.2605 1.9708 1.9708 1.6397 0.9464 0.9464 0.7566 0.6867 0.6867 0.5079
0.4165 0.4165 0.4175 0.3479 0.3479 0.3437 0.2082 0.1396 0.1261 0.1261
0.0554 0.0554 0.0095 0.0111 0.0145 0.0261 0.0305 0.0340 0.0340 0.0907
0.0892 0.0761 0.0761 0.0810 0.0447 0.0669 0.0638 0.0529 0.0550 0.0583
0.0577 0.0559
free energy = -0.526263767981E+02 energy without entropy= -0.513296040215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2522362E-04 (-0.2155441E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9030743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
2.2732 2.2732 2.0856 1.4508 0.8930 0.8930 0.8917 0.6567 0.6567 0.4317
0.4317 0.5056 0.4407 0.3583 0.3583 0.3443 0.3343 0.2103 0.1359 0.1174
0.1131 0.0796 0.0796 0.0091 0.0105 0.0171 0.0216 0.0342 0.0342 0.0304
0.0885 0.0885 0.0759 0.0682 0.0682 0.0668 0.0428 0.0453 0.0492 0.0535
0.0563 0.0580 0.0586
free energy = -0.526264020217E+02 energy without entropy= -0.513294179845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2625908E-04 (-0.2514846E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9011625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4046
2.4695 2.4695 2.0793 1.4473 0.8945 0.8945 0.8126 0.6530 0.6530 0.5276
0.5276 0.5225 0.4476 0.4476 0.3304 0.3304 0.3315 0.2926 0.2086 0.1343
0.1175 0.1175 0.0446 0.0446 0.0094 0.0110 0.0919 0.0154 0.0267 0.0267
0.0304 0.0877 0.0382 0.0648 0.0648 0.0728 0.0728 0.0446 0.0668 0.0521
0.0536 0.0565 0.0588 0.0588
free energy = -0.526264282808E+02 energy without entropy= -0.513275911612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 56) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.6313348E-04 (-0.2484749E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9011152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
2.2725 1.8544 0.8800 0.8320 0.8320 0.4885 0.6821 0.6821 0.5415 0.5415
0.4254 0.3507 0.3507 0.3167 0.2682 0.2682 0.1569 0.1406 0.1121 0.1121
0.0931 0.0883 0.0883 0.0091 0.0106 0.0141 0.0281 0.0281 0.0268 0.0435
0.0435 0.0412 0.0680 0.0615 0.0615 0.0652 0.0531 0.0531 0.0572 0.0582
free energy = -0.526264914142E+02 energy without entropy= -0.513273267867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2639247E-04 (-0.2741422E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9010895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
2.4179 1.8513 0.8261 0.8261 0.8516 0.7073 0.7073 0.2636 0.5582 0.5060
0.5060 0.3675 0.3428 0.3428 0.3166 0.2232 0.2055 0.1478 0.1478 0.1359
0.0987 0.0987 0.0290 0.0290 0.0090 0.0102 0.0148 0.0892 0.0268 0.0289
0.0814 0.0400 0.0449 0.0449 0.0667 0.0644 0.0644 0.0578 0.0578 0.0533
0.0533
free energy = -0.526265178067E+02 energy without entropy= -0.513271892311E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 58) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2692927E-04 (-0.2965660E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9011815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
2.4476 1.8724 0.8379 0.7427 0.7427 0.6629 0.6629 0.3512 0.5044 0.5044
0.5733 0.4428 0.4428 0.4113 0.3739 0.3236 0.3236 0.1989 0.1989 0.1541
0.1352 0.0970 0.0949 0.0949 0.0090 0.0103 0.0131 0.0170 0.0478 0.0478
0.0796 0.0283 0.0391 0.0391 0.0400 0.0666 0.0656 0.0514 0.0544 0.0574
0.0574 0.0579
free energy = -0.526265447360E+02 energy without entropy= -0.513267482109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 59) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3482760E-04 (-0.3058781E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9010658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.4557 1.8372 0.9366 0.6633 0.6633 0.7382 0.7382 0.6507 0.6507 0.5689
0.4820 0.4820 0.4427 0.4427 0.3639 0.3265 0.3265 0.0461 0.1691 0.1430
0.1430 0.1315 0.1031 0.0898 0.0898 0.0087 0.0107 0.0107 0.0182 0.0505
0.0505 0.0783 0.0278 0.0326 0.0404 0.0404 0.0666 0.0661 0.0516 0.0548
0.0574 0.0574 0.0579
free energy = -0.526265795636E+02 energy without entropy= -0.513263573484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3602182E-04 (-0.3238152E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9000752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3516
2.2752 1.9419 0.8920 0.8920 1.0127 0.7586 0.7586 0.6332 0.6332 0.5450
0.5450 0.5813 0.4935 0.4935 0.3814 0.3431 0.3431 0.3208 0.0422 0.1568
0.1568 0.1335 0.1084 0.0087 0.0097 0.0130 0.0174 0.0921 0.0890 0.0283
0.0505 0.0505 0.0401 0.0401 0.0422 0.0422 0.0772 0.0735 0.0665 0.0532
0.0609 0.0573 0.0573 0.0570
free energy = -0.526266155854E+02 energy without entropy= -0.513251774636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 61) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.5779056E-04 (-0.3332795E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8998885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
2.0600 1.4472 1.0358 1.0358 0.8180 0.6570 0.6570 0.6391 0.4611 0.4611
0.4108 0.3659 0.3422 0.3222 0.0593 0.2272 0.1883 0.1883 0.1408 0.1297
0.0107 0.0097 0.0090 0.0195 0.0847 0.0847 0.0905 0.0860 0.0281 0.0725
0.0725 0.0341 0.0390 0.0443 0.0627 0.0627 0.0500 0.0500 0.0568 0.0540
free energy = -0.526266733760E+02 energy without entropy= -0.513246904189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4719691E-04 (-0.3461225E-04)
number of electron 88.0000008 magnetization
augmentation part 1.9000873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
2.0665 1.4609 1.4609 1.0620 1.0620 0.7261 0.6477 0.6477 0.5524 0.5524
0.3821 0.3821 0.3711 0.3711 0.3195 0.2499 0.1956 0.1956 0.0528 0.1338
0.1128 0.0085 0.0095 0.0107 0.0929 0.0188 0.0227 0.0856 0.0333 0.0363
0.0756 0.0467 0.0467 0.0467 0.0695 0.0662 0.0662 0.0532 0.0552 0.0583
0.0614
free energy = -0.526267205729E+02 energy without entropy= -0.513243152891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 63) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4682075E-04 (-0.3578360E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8996739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3732
2.4657 2.4657 1.4075 1.0652 1.0652 0.7013 0.7013 0.7381 0.5398 0.5398
0.3992 0.3992 0.3553 0.3553 0.3379 0.3379 0.2081 0.2081 0.0509 0.1394
0.1394 0.1063 0.0944 0.0085 0.0095 0.0106 0.0854 0.0186 0.0237 0.0735
0.0700 0.0344 0.0362 0.0438 0.0438 0.0649 0.0468 0.0506 0.0615 0.0583
0.0565 0.0565
free energy = -0.526267673936E+02 energy without entropy= -0.513238571469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4672796E-04 (-0.3669802E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8999656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3855
2.4238 2.4238 1.6084 1.1956 1.1956 0.8555 0.6919 0.6919 0.4936 0.4936
0.4932 0.4932 0.3823 0.3823 0.3713 0.3713 0.3219 0.2111 0.0496 0.1642
0.1416 0.1089 0.0945 0.0901 0.0105 0.0097 0.0084 0.0186 0.0774 0.0237
0.0339 0.0339 0.0366 0.0701 0.0685 0.0461 0.0461 0.0638 0.0507 0.0580
0.0580 0.0540 0.0588
free energy = -0.526268141216E+02 energy without entropy= -0.513237039880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4115621E-04 (-0.3687811E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8998513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
2.4352 2.4352 1.6806 1.2469 1.2469 0.8839 0.6583 0.6583 0.5738 0.5738
0.3361 0.3361 0.3757 0.3757 0.4325 0.4325 0.3995 0.3375 0.3230 0.0369
0.1489 0.1373 0.1038 0.0941 0.0913 0.0079 0.0098 0.0106 0.0186 0.0792
0.0257 0.0321 0.0321 0.0406 0.0672 0.0595 0.0595 0.0636 0.0478 0.0478
0.0588 0.0572 0.0540 0.0490
free energy = -0.526268552778E+02 energy without entropy= -0.513233969267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3973245E-04 (-0.3724930E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8996378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
2.1893 2.1893 0.9837 0.9837 0.9445 0.4841 0.7788 0.5828 0.5828 0.5725
0.5725 0.4382 0.4382 0.3892 0.3316 0.3157 0.2398 0.1808 0.0352 0.1289
0.1289 0.0923 0.0923 0.0084 0.0100 0.0104 0.0183 0.0308 0.0308 0.0347
0.0406 0.0729 0.0682 0.0682 0.0641 0.0472 0.0500 0.0516 0.0574 0.0610
free energy = -0.526268950102E+02 energy without entropy= -0.513230529230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 67) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3271696E-04 (-0.3762040E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8996776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
2.3641 2.3641 0.9994 0.9994 0.9172 0.4527 0.7754 0.6682 0.6682 0.6082
0.6082 0.4426 0.4426 0.3880 0.3267 0.3267 0.3161 0.1787 0.0310 0.1272
0.1272 0.0083 0.0107 0.0100 0.0183 0.0930 0.0930 0.0305 0.0305 0.0345
0.0375 0.0772 0.0694 0.0694 0.0465 0.0500 0.0514 0.0573 0.0650 0.0650
0.0618
free energy = -0.526269277272E+02 energy without entropy= -0.513228237000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 68) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3613142E-04 (-0.3736704E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8996118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3617
2.4999 2.1827 0.9835 0.9835 0.9070 0.6274 0.6274 0.7622 0.6757 0.6757
0.2566 0.4610 0.4610 0.4203 0.3773 0.3236 0.3236 0.2665 0.1648 0.0302
0.1181 0.1181 0.0945 0.0076 0.0103 0.0097 0.0182 0.0238 0.0835 0.0312
0.0380 0.0380 0.0395 0.0669 0.0669 0.0701 0.0655 0.0655 0.0472 0.0525
0.0570 0.0602
free energy = -0.526269638586E+02 energy without entropy= -0.513225457884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3523787E-04 (-0.3729112E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8994602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
2.6108 2.1360 1.0070 1.0070 0.8810 0.6253 0.6253 0.7558 0.7039 0.7039
0.2308 0.4985 0.4391 0.4391 0.3866 0.3604 0.3200 0.2748 0.1986 0.0296
0.1421 0.1247 0.0972 0.0972 0.0071 0.0092 0.0104 0.0181 0.0284 0.0284
0.0349 0.0349 0.0369 0.0684 0.0684 0.0729 0.0663 0.0663 0.0466 0.0509
0.0599 0.0566 0.0566
free energy = -0.526269990965E+02 energy without entropy= -0.513221625559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 70) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3532052E-04 (-0.3664730E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8993901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3811
2.7584 2.0751 1.2053 1.2053 0.9034 0.8855 0.7370 0.7370 0.7102 0.7102
0.3837 0.5029 0.5029 0.4292 0.3835 0.3697 0.1355 0.3231 0.2643 0.2134
0.1489 0.1412 0.0295 0.0973 0.0956 0.0076 0.0101 0.0101 0.0179 0.0275
0.0275 0.0736 0.0679 0.0679 0.0362 0.0379 0.0449 0.0449 0.0493 0.0654
0.0617 0.0561 0.0561 0.0591
free energy = -0.526270344170E+02 energy without entropy= -0.513219048521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 71) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3822522E-04 (-0.3609251E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8994584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3289
2.7537 1.4504 0.9107 0.9107 0.8622 0.5586 0.5586 0.2976 0.5960 0.4568
0.4568 0.4577 0.3796 0.3546 0.3546 0.3065 0.1290 0.1780 0.1780 0.1245
0.0194 0.0907 0.0907 0.0349 0.0349 0.0077 0.0091 0.0135 0.0248 0.0248
0.0763 0.0300 0.0359 0.0366 0.0659 0.0622 0.0622 0.0588 0.0499 0.0536
free energy = -0.526270726422E+02 energy without entropy= -0.513216331815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 72) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3177197E-04 (-0.3548778E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8993160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
2.7737 1.4486 0.8669 0.8669 0.9263 0.8843 0.5172 0.5172 0.5248 0.5248
0.4245 0.4245 0.1783 0.1783 0.3793 0.3205 0.3362 0.1784 0.1784 0.1234
0.1052 0.0347 0.0347 0.0910 0.0049 0.0049 0.0090 0.0142 0.0763 0.0274
0.0274 0.0326 0.0360 0.0370 0.0678 0.0647 0.0472 0.0614 0.0594 0.0571
0.0519
free energy = -0.526271044142E+02 energy without entropy= -0.513213571230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 73) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3058907E-04 (-0.3457233E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8992392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3528
3.1314 1.3914 1.3914 0.8877 0.8877 0.7828 0.4578 0.4578 0.4985 0.4985
0.4928 0.4928 0.4448 0.4032 0.3782 0.3407 0.3241 0.1827 0.1827 0.0498
0.0498 0.1185 0.1017 0.1017 0.0796 0.0776 0.0081 0.0091 0.0109 0.0164
0.0262 0.0262 0.0680 0.0351 0.0357 0.0632 0.0439 0.0472 0.0527 0.0527
0.0576 0.0596
free energy = -0.526271350033E+02 energy without entropy= -0.513211193227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3892399E-04 (-0.3360850E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8992454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
3.3949 1.5233 1.2923 1.2923 0.9340 0.7775 0.6088 0.5024 0.5024 0.5016
0.5016 0.2623 0.2623 0.4204 0.3952 0.3540 0.3540 0.3228 0.0827 0.0827
0.1977 0.1701 0.1120 0.1120 0.0081 0.0092 0.0108 0.0174 0.0825 0.0264
0.0264 0.0321 0.0360 0.0374 0.0758 0.0687 0.0681 0.0681 0.0598 0.0576
0.0526 0.0526 0.0487
free energy = -0.526271739273E+02 energy without entropy= -0.513209796511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 75) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3238282E-04 (-0.3235845E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8991586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
3.4633 1.9604 1.2965 1.2965 0.9657 0.7951 0.7951 0.8380 0.5820 0.5820
0.3788 0.3788 0.4378 0.4378 0.3874 0.3317 0.3265 0.1082 0.1082 0.1810
0.1069 0.1069 0.1253 0.1253 0.0951 0.0951 0.0909 0.0079 0.0092 0.0113
0.0177 0.0264 0.0264 0.0324 0.0348 0.0422 0.0427 0.0694 0.0656 0.0656
0.0589 0.0576 0.0526 0.0537
free energy = -0.526272063101E+02 energy without entropy= -0.513207137943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3070554E-04 (-0.3119709E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8991940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
3.1577 1.7494 1.1159 1.1159 0.8934 0.8934 0.6683 0.5577 0.5577 0.2431
0.2431 0.4560 0.4328 0.3662 0.3357 0.3094 0.2377 0.1423 0.1423 0.1269
0.1197 0.0709 0.0709 0.0090 0.0108 0.0138 0.0138 0.0722 0.0722 0.0253
0.0288 0.0288 0.0622 0.0355 0.0512 0.0512 0.0433 0.0546 0.0546 0.0501
free energy = -0.526272370156E+02 energy without entropy= -0.513204924833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 77) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2273816E-04 (-0.3029020E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8990794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
3.1749 1.6855 1.1849 1.1849 0.8707 0.8707 0.7129 0.5959 0.5959 0.3396
0.4962 0.4304 0.3910 0.3717 0.3355 0.1035 0.2235 0.2235 0.1449 0.1449
0.1429 0.1429 0.1069 0.0094 0.0094 0.0112 0.0138 0.0731 0.0731 0.0191
0.0290 0.0290 0.0705 0.0352 0.0415 0.0615 0.0490 0.0490 0.0544 0.0544
0.0508
free energy = -0.526272597538E+02 energy without entropy= -0.513202505808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 78) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2437397E-04 (-0.2886559E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8990539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3710
3.1695 1.6311 1.2118 1.2118 0.8631 0.8631 0.6746 0.6746 0.7109 0.5093
0.2573 0.2573 0.4275 0.4275 0.3849 0.3332 0.2707 0.2707 0.1650 0.1650
0.1291 0.1291 0.1074 0.0113 0.0331 0.0331 0.0097 0.0097 0.0128 0.0199
0.0291 0.0291 0.0709 0.0351 0.0648 0.0648 0.0600 0.0450 0.0560 0.0494
0.0494 0.0524
free energy = -0.526272841277E+02 energy without entropy= -0.513200639741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 79) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2341654E-04 (-0.2762262E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8990253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
3.2685 1.7330 1.2078 1.2078 0.9836 0.9186 0.9186 0.7511 0.7511 0.5244
0.3851 0.3851 0.4304 0.4304 0.3861 0.3336 0.2782 0.2782 0.1939 0.1522
0.1341 0.1341 0.0241 0.1071 0.0222 0.0222 0.0098 0.0098 0.0127 0.0195
0.0710 0.0678 0.0678 0.0280 0.0316 0.0351 0.0600 0.0448 0.0497 0.0497
0.0535 0.0535 0.0548
free energy = -0.526273075443E+02 energy without entropy= -0.513198667869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 80) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2204745E-04 (-0.2618012E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8989353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
3.2853 1.8063 1.8063 1.0639 1.0639 0.8548 0.8548 0.6881 0.6881 0.3776
0.3776 0.5293 0.4719 0.4719 0.3860 0.3233 0.3233 0.3330 0.0874 0.1919
0.1516 0.1516 0.1284 0.1284 0.0860 0.0082 0.0109 0.0109 0.0124 0.0193
0.0193 0.0300 0.0300 0.0701 0.0664 0.0664 0.0352 0.0432 0.0513 0.0513
0.0598 0.0573 0.0511 0.0535
free energy = -0.526273295917E+02 energy without entropy= -0.513197045307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 81) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2206923E-04 (-0.2484980E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8988624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
2.2717 1.6433 1.2677 1.1776 1.1776 0.9520 0.7869 0.3324 0.4980 0.4020
0.4020 0.4339 0.3886 0.3595 0.3322 0.2306 0.2063 0.1643 0.1237 0.1237
0.0194 0.0899 0.0822 0.0045 0.0091 0.0135 0.0680 0.0680 0.0195 0.0323
0.0323 0.0287 0.0337 0.0398 0.0663 0.0598 0.0485 0.0506 0.0515 0.0536
free energy = -0.526273516610E+02 energy without entropy= -0.513195776826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 82) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2317777E-04 (-0.2346136E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8988583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3711
2.9223 1.6670 1.4069 1.1230 1.1230 0.9343 0.7739 0.4951 0.5362 0.4463
0.4463 0.4552 0.3884 0.3538 0.3316 0.2307 0.1988 0.1742 0.1291 0.1291
0.0213 0.1017 0.0908 0.0042 0.0092 0.0134 0.0695 0.0695 0.0655 0.0655
0.0196 0.0294 0.0294 0.0278 0.0331 0.0399 0.0591 0.0448 0.0544 0.0514
0.0514
free energy = -0.526273748387E+02 energy without entropy= -0.513194085561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 83) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1609452E-04 (-0.2235480E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8988152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
2.7730 1.6008 1.2824 1.2824 1.3527 1.0310 1.0310 0.7752 0.4353 0.4353
0.4733 0.4616 0.3903 0.3490 0.3332 0.2030 0.2030 0.0569 0.0569 0.2002
0.1848 0.1207 0.0959 0.0049 0.0089 0.0131 0.0164 0.0738 0.0738 0.0718
0.0718 0.0246 0.0297 0.0321 0.0357 0.0630 0.0601 0.0445 0.0445 0.0477
0.0530 0.0518
free energy = -0.526273909333E+02 energy without entropy= -0.513192701598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 84) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1614384E-04 (-0.2098554E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
3.0449 1.7811 1.5479 1.5479 1.1048 1.0762 1.0762 0.7557 0.4571 0.4571
0.5029 0.4526 0.3749 0.3522 0.3522 0.3194 0.2211 0.2022 0.1298 0.1298
0.0446 0.0446 0.0872 0.0872 0.0946 0.0082 0.0076 0.0102 0.0102 0.0201
0.0661 0.0661 0.0638 0.0595 0.0595 0.0298 0.0333 0.0369 0.0369 0.0438
0.0536 0.0536 0.0531
free energy = -0.526274070771E+02 energy without entropy= -0.513191474758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 85) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1875099E-04 (-0.1967670E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3977
2.7665 2.1367 1.6561 1.4044 1.1591 1.0863 1.0863 0.8178 0.5511 0.4200
0.4200 0.4528 0.4212 0.3636 0.3636 0.3355 0.3355 0.2026 0.1423 0.1423
0.1562 0.1158 0.1158 0.0216 0.0413 0.0413 0.0028 0.0089 0.0140 0.0140
0.0703 0.0703 0.0638 0.0628 0.0628 0.0298 0.0298 0.0332 0.0357 0.0429
0.0429 0.0539 0.0539 0.0530
free energy = -0.526274258281E+02 energy without entropy= -0.513190173079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 86) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1470879E-04 (-0.1844916E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3994
3.2123 3.2123 1.2643 1.0296 1.0296 0.9456 0.8458 0.5096 0.3652 0.3652
0.3871 0.3871 0.3541 0.3541 0.2174 0.1935 0.1935 0.1187 0.1187 0.0242
0.0138 0.0138 0.0923 0.0393 0.0393 0.0100 0.0192 0.0192 0.0303 0.0331
0.0331 0.0619 0.0619 0.0407 0.0655 0.0595 0.0595 0.0493 0.0523 0.0523
free energy = -0.526274405369E+02 energy without entropy= -0.513189118325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 87) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1492483E-04 (-0.1738783E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
3.2180 3.2180 1.2799 1.0311 1.0311 0.9466 0.8403 0.4982 0.4982 0.3722
0.3722 0.3725 0.3437 0.2772 0.2772 0.1991 0.1991 0.1143 0.1143 0.0204
0.1061 0.0121 0.0121 0.0488 0.0488 0.0100 0.0189 0.0189 0.0302 0.0329
0.0329 0.0670 0.0670 0.0671 0.0412 0.0615 0.0567 0.0567 0.0489 0.0515
0.0515
free energy = -0.526274554617E+02 energy without entropy= -0.513187984079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 88) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1244060E-04 (-0.1623853E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8986952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
3.0816 3.0816 1.2424 1.0662 1.0662 0.8953 0.8044 0.8044 0.4928 0.3860
0.3860 0.3713 0.3713 0.3469 0.2628 0.2628 0.1846 0.1846 0.0535 0.0535
0.0197 0.1156 0.1156 0.0041 0.0130 0.0130 0.0203 0.0826 0.0318 0.0318
0.0334 0.0504 0.0504 0.0661 0.0641 0.0641 0.0432 0.0561 0.0561 0.0492
0.0554 0.0527
free energy = -0.526274679023E+02 energy without entropy= -0.513187008368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 89) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1162908E-04 (-0.1525984E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4046
3.1272 3.1272 1.3800 1.1181 1.1181 0.9110 0.7974 0.7974 0.5308 0.3924
0.3924 0.2727 0.2727 0.3894 0.3894 0.3485 0.2729 0.2303 0.2303 0.1819
0.1174 0.1174 0.0148 0.0027 0.0103 0.0103 0.0712 0.0712 0.0180 0.0228
0.0716 0.0322 0.0367 0.0367 0.0386 0.0630 0.0630 0.0553 0.0553 0.0489
0.0489 0.0573 0.0536
free energy = -0.526274795314E+02 energy without entropy= -0.513186422010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1361691E-04 (-0.1419209E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8986682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4048
3.4082 2.5256 1.3301 1.2395 1.2395 0.8666 0.8081 0.8081 0.2950 0.4808
0.4808 0.4711 0.3316 0.3316 0.3662 0.3553 0.3553 0.2869 0.2869 0.2193
0.1842 0.0150 0.1218 0.1218 0.0007 0.0124 0.0140 0.0230 0.0230 0.0263
0.0744 0.0744 0.0335 0.0372 0.0611 0.0611 0.0679 0.0452 0.0479 0.0590
0.0558 0.0558 0.0536 0.0536
free energy = -0.526274931483E+02 energy without entropy= -0.513185457317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 91) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1050875E-04 (-0.1329375E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8986489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
2.3907 2.1837 1.0534 0.9716 0.9716 0.6889 0.6053 0.4846 0.4846 0.4349
0.4349 0.4200 0.3066 0.3066 0.2171 0.1868 0.1696 0.0950 0.0950 0.0074
0.0074 0.1001 0.0903 0.0455 0.0455 0.0198 0.0198 0.0207 0.0269 0.0715
0.0715 0.0347 0.0367 0.0657 0.0439 0.0590 0.0590 0.0561 0.0528 0.0528
free energy = -0.526275036570E+02 energy without entropy= -0.513184692908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 92) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1621926E-05 (-0.1272818E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8981255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
2.7050 2.1906 1.1239 1.1239 0.9418 0.9418 0.6419 0.6406 0.4610 0.4610
0.4282 0.4282 0.3850 0.3177 0.3177 0.2164 0.1844 0.1426 0.0097 0.0097
0.1000 0.0933 0.0176 0.0176 0.0457 0.0457 0.0186 0.0300 0.0300 0.0690
0.0690 0.0341 0.0365 0.0424 0.0668 0.0668 0.0650 0.0540 0.0540 0.0557
0.0537
free energy = -0.526275020351E+02 energy without entropy= -0.513183135632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 93) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1930443E-04 (-0.1159409E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8986907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3858
3.5639 2.5060 1.1389 1.1389 0.6586 0.8955 0.8955 0.6633 0.4635 0.4635
0.4263 0.4263 0.3912 0.3912 0.3182 0.2627 0.2119 0.1820 0.0624 0.0624
0.1177 0.0070 0.0070 0.0983 0.0136 0.0185 0.0273 0.0273 0.0751 0.0751
0.0332 0.0355 0.0355 0.0436 0.0647 0.0647 0.0613 0.0613 0.0487 0.0533
0.0557 0.0557
free energy = -0.526275213395E+02 energy without entropy= -0.513185279877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 94) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9663856E-05 (-0.1065520E-04)
number of electron 88.0000008 magnetization
augmentation part 1.8987193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4139
3.9736 2.6306 1.0733 1.2201 1.2201 0.8068 0.8068 0.6609 0.6015 0.6015
0.5505 0.3722 0.3722 0.3877 0.3593 0.2449 0.2298 0.2298 0.1125 0.1125
0.1625 0.1395 0.0071 0.0023 0.0879 0.0154 0.0176 0.0243 0.0243 0.0739
0.0739 0.0313 0.0348 0.0429 0.0429 0.0674 0.0458 0.0519 0.0519 0.0578
0.0578 0.0565 0.0605
free energy = -0.526275310034E+02 energy without entropy= -0.513185149329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 95) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9927390E-05 (-0.9863393E-05)
number of electron 88.0000008 magnetization
augmentation part 1.8987193 magnetization
free energy = -0.526275409308E+02 energy without entropy= -0.513185041240E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0814 2 -93.8435 3 -62.7963 4 -62.0673 5 -62.9587
6 -62.3964 7 -62.0681 8 -62.1643 9 -62.0624 10 -59.6992
11 -80.1669 12 -80.0315 13 -79.9724 14 -80.0229 15 -43.4700
16 -41.9071 17 -41.4796 18 -41.4728 19 -42.7755 20 -42.2459
21 -41.6838 22 -42.5873 23 -42.5842 24 -41.8016 25 -43.3402
26 -42.0267 27 -47.3706 28 -41.6635 29 -41.4624 30 -41.6147
31 -41.5291 32 -41.5082 33 -41.4901 34 -41.6175 35 -41.7801
36 -44.0266 37 -47.6339 38 -43.4709
E-fermi : -5.7906 XC(G=0): -2.0728 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7717 2.00000
2 -20.6698 2.00000
3 -20.6689 2.00000
4 -20.6590 2.00000
5 -16.4181 2.00000
6 -16.4142 2.00000
7 -16.3337 2.00000
8 -15.8076 2.00000
9 -15.7824 2.00000
10 -15.3144 2.00000
11 -15.2924 2.00000
12 -14.7512 2.00000
13 -14.2784 2.00000
14 -12.7231 2.00000
15 -10.6225 2.00000
16 -8.5859 2.00000
17 -8.0729 2.00000
18 -8.0651 2.00000
19 -8.0575 2.00000
20 -8.0568 2.00000
21 -7.9846 2.00000
22 -6.9020 2.00000
23 -6.0794 2.06013
24 -6.0480 2.06982
25 -6.0062 2.06289
26 -5.9890 2.04856
27 -5.9364 1.93925
28 -5.9136 1.85328
29 -5.9071 1.82390
30 -5.8947 1.76250
31 -5.8908 1.74148
32 -5.8812 1.68618
33 -5.8678 1.60265
34 -5.8483 1.46684
35 -5.8460 1.44920
36 -5.8428 1.42575
37 -5.8393 1.39925
38 -5.8293 1.32044
39 -5.8227 1.26755
40 -5.8175 1.22546
41 -5.8143 1.19909
42 -5.8007 1.08502
43 -5.7909 1.00260
44 -5.7870 0.96978
45 -5.7801 0.91152
46 -5.7737 0.85742
47 -5.7657 0.79146
48 -5.7529 0.68751
49 -5.7450 0.62477
50 -5.7394 0.58205
51 -5.7346 0.54638
52 -5.7268 0.48903
53 -5.7204 0.44463
54 -5.7199 0.44146
55 -5.7145 0.40474
56 -5.7130 0.39523
57 -5.7113 0.38374
58 -5.7092 0.37057
59 -5.7044 0.34051
60 -5.6961 0.29057
61 -5.6938 0.27756
62 -5.6896 0.25459
63 -5.6811 0.20984
64 -5.6698 0.15640
65 -5.6506 0.08025
66 -5.6214 -0.00186
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.892 0.000 0.000 0.000 0.001 0.001 0.000
27.892 38.933 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.398 0.001 0.000 8.207 0.001 0.001
0.000 0.000 0.001 4.398 0.000 0.001 8.209 0.000
0.000 0.000 0.000 0.000 4.397 0.001 0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.326 0.002 0.002
0.001 0.001 0.001 8.209 0.000 0.002 15.329 0.000
0.000 0.000 0.001 0.000 8.206 0.002 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.022 -0.007 0.006 0.004 0.004 -0.001
0.190 0.025 0.007 -0.005 -0.003 0.001 0.000 -0.000
-0.022 0.007 0.485 -0.032 -0.029 0.029 -0.002 -0.001
-0.007 -0.005 -0.032 0.434 -0.007 -0.002 0.027 -0.001
0.006 -0.003 -0.029 -0.007 0.506 -0.001 -0.001 0.031
0.004 0.001 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.004 0.000 -0.002 0.027 -0.001 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.001 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -205.99924 -217.66822 -115.31629 -110.82190 -111.75542 -15.42674
Hartree 774.65037 773.89233 767.30407 -78.65217 -45.70312 -24.13523
E(xc) -296.99703 -297.37591 -296.81068 -0.47000 -0.23482 0.28710
Local -1447.31831 -1429.12036 -1521.77070 194.07364 156.03100 35.71503
n-local -22.46215 -13.09130 -11.92461 2.55675 -2.10376 -4.64533
augment 10.91499 11.41194 11.67669 0.05543 -0.29228 0.49948
Kinetic 1172.89314 1155.93608 1156.44224 -0.66423 1.70706 10.33066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4119374 -10.1091464 -4.4929930 6.0775095 -2.3513404 2.6249809
in kB -2.7227102 -3.2720495 -1.4542569 1.9671208 -0.7610635 0.8496333
external PRESSURE = -2.4830055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+01 -.723E+00 0.114E+02 -.128E+01 0.593E+00 -.116E+02 0.239E-01 0.205E+00 0.284E+00 0.291E-01 -.172E-01 -.102E-01
-.105E+00 -.483E+02 0.107E+03 -.870E+00 0.425E+02 -.951E+02 0.173E+01 0.931E+01 -.202E+02 -.361E-01 0.510E-01 -.863E-01
-.409E+01 0.271E+02 0.266E+01 0.432E+01 -.304E+02 -.248E+01 -.386E+00 0.426E+01 -.209E+00 0.250E-01 0.237E-01 0.111E-01
0.193E+02 -.177E+02 0.100E+02 -.297E+02 0.313E+02 -.154E+02 0.102E+02 -.133E+02 0.526E+01 -.902E-02 -.660E-03 -.127E-01
-.681E+01 -.991E+00 0.555E+01 0.694E+01 0.645E+00 -.534E+01 -.278E+00 0.534E+00 -.307E+00 0.373E-01 0.284E-02 -.425E-02
0.146E+02 -.513E+01 0.111E+02 -.204E+02 0.720E+01 -.226E+02 0.720E+01 -.262E+01 0.142E+02 0.156E-01 -.201E-01 0.232E-01
0.164E+02 -.165E+02 0.187E+02 -.290E+02 0.240E+02 -.279E+02 0.127E+02 -.759E+01 0.924E+01 -.145E-01 -.596E-02 0.469E-02
0.242E+01 -.351E+01 0.231E+02 -.333E+00 0.549E+01 -.378E+02 -.237E+01 -.226E+01 0.167E+02 -.605E-02 -.143E-01 -.250E-01
-.200E+02 0.311E+01 -.140E+01 0.356E+02 -.478E+01 -.742E+01 -.154E+02 0.167E+01 0.872E+01 0.106E-02 -.986E-03 -.122E-01
0.154E+02 0.389E+02 -.836E+02 -.160E+02 -.419E+02 0.903E+02 0.526E-01 -.652E+00 0.123E+01 -.529E-01 0.117E-01 0.378E-02
-.298E+02 -.270E+01 0.196E+02 0.326E+02 0.141E+01 -.216E+02 -.402E+01 0.173E+01 0.303E+01 -.560E-01 0.269E-02 0.329E-01
-.772E+01 0.338E+02 -.162E+02 0.800E+01 -.339E+02 0.161E+02 -.263E+00 0.179E+00 0.930E-01 -.318E-01 0.218E-01 -.105E-01
-.131E+01 0.212E+01 0.324E+01 0.142E+01 -.167E+01 -.237E+01 -.384E+00 -.366E+00 -.110E+01 0.364E-01 -.422E-01 0.483E-01
0.135E+01 -.167E+02 -.252E+02 -.154E+01 0.163E+02 0.248E+02 0.277E+00 0.493E+00 0.360E+00 0.399E-01 -.116E-01 0.357E-02
0.330E+02 -.296E+01 -.211E+02 -.378E+02 0.350E+01 0.238E+02 0.461E+01 -.540E+00 -.262E+01 0.150E-01 -.112E-02 -.102E-01
-.314E+01 -.374E+01 -.162E+01 0.301E+01 0.355E+01 0.163E+01 0.289E-02 0.179E-01 0.421E-02 0.234E-02 -.133E-02 0.763E-03
0.152E+01 0.191E+01 -.676E+00 -.157E+01 -.193E+01 0.678E+00 0.762E-02 0.113E-01 0.231E-01 0.885E-02 0.254E-02 -.274E-02
0.182E+01 -.812E+00 -.257E+01 -.184E+01 0.759E+00 0.251E+01 0.238E-01 -.365E-03 -.212E-01 0.102E-01 0.645E-02 0.767E-02
0.143E+02 -.116E+02 -.289E+01 -.139E+02 0.111E+02 0.282E+01 0.190E+01 -.157E+01 -.643E+00 0.844E-02 -.504E-02 0.153E-02
0.693E+01 -.642E+01 -.109E+02 -.616E+01 0.625E+01 0.978E+01 0.156E-01 0.656E-01 -.199E+00 0.134E-02 -.455E-02 -.437E-02
-.156E+01 -.468E+01 -.275E+01 0.156E+01 0.464E+01 0.275E+01 -.123E-01 0.139E-01 -.666E-02 -.678E-02 -.305E-02 -.102E-02
0.625E+01 0.506E+01 -.329E+02 -.653E+01 -.531E+01 0.349E+02 0.543E+00 0.535E+00 -.396E+01 -.558E-02 -.684E-02 0.125E-01
-.115E+02 -.401E+01 0.529E+01 0.113E+02 0.418E+01 -.518E+01 -.198E+01 0.957E+00 0.597E+00 0.505E-02 -.917E-02 0.246E-02
0.706E+01 0.345E+01 -.167E+01 -.677E+01 -.338E+01 0.162E+01 -.259E-01 -.145E-01 -.199E-01 0.847E-02 -.344E-02 0.444E-02
-.279E+02 0.156E+02 -.199E+02 0.317E+02 -.179E+02 0.228E+02 -.377E+01 0.239E+01 -.287E+01 -.140E-01 0.320E-02 -.449E-02
-.118E+02 0.294E+01 -.275E+02 0.118E+02 -.293E+01 0.275E+02 -.146E+01 0.491E+00 -.276E+01 0.190E-01 -.798E-02 0.382E-01
0.193E+02 0.921E+01 0.180E+02 -.410E+02 -.197E+02 -.281E+02 0.722E+01 0.350E+01 0.348E+01 0.354E-02 -.214E-02 0.695E-02
0.110E+01 -.166E-01 0.175E+01 -.108E+01 -.249E-01 -.172E+01 -.360E-02 -.628E-02 0.803E-02 -.872E-02 -.176E-02 -.754E-03
0.136E+01 -.794E-01 0.177E+01 -.136E+01 0.973E-01 -.175E+01 0.418E-02 0.118E-01 0.108E-01 -.984E-02 0.105E-02 -.113E-03
-.145E+00 -.127E+01 -.150E+01 0.121E+00 0.124E+01 0.152E+01 0.203E-01 0.223E-01 -.234E-01 -.922E-03 0.543E-02 0.598E-02
0.370E+01 0.304E+00 -.520E+00 -.358E+01 -.267E+00 0.463E+00 0.355E-01 0.132E-01 -.167E-01 -.591E-02 -.482E-02 0.639E-02
-.249E+01 -.648E+00 0.376E+01 0.254E+01 0.487E+00 -.355E+01 -.340E-02 -.121E-01 0.206E-01 0.131E-01 0.783E-02 -.323E-02
-.759E+00 -.382E+00 0.428E+01 0.786E+00 0.309E+00 -.411E+01 -.841E-02 0.592E-02 0.371E-01 0.800E-02 0.316E-02 -.127E-01
0.232E+01 -.292E+01 -.101E+01 -.232E+01 0.291E+01 0.999E+00 -.205E-02 -.308E-02 -.115E-01 0.249E-02 -.153E-02 0.149E-02
-.253E+01 -.505E+01 0.411E+01 0.241E+01 0.506E+01 -.412E+01 -.228E-01 0.266E-02 -.641E-01 0.103E-01 -.424E-02 0.464E-02
-.297E+01 -.325E+01 -.142E+02 0.362E+01 0.282E+01 0.157E+02 -.504E-01 0.357E-01 -.874E+00 0.177E-02 -.343E-02 0.188E-02
-.191E+02 -.121E+02 0.394E+01 0.405E+02 0.228E+02 0.441E+01 -.712E+01 -.362E+01 -.209E+01 0.113E-02 -.381E-02 0.731E-02
-.215E+02 0.307E+02 -.112E+02 0.247E+02 -.351E+02 0.129E+02 -.312E+01 0.414E+01 -.166E+01 -.149E-02 0.259E-02 -.460E-02
-----------------------------------------------------------------------------------------------
-.583E+01 0.203E+01 -.237E+02 0.142E-13 -.213E-13 0.586E-13 0.582E+01 -.201E+01 0.237E+02 0.439E-01 -.314E-01 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.007042 0.057965 0.096987
20.36245 2.81212 6.62494 0.721119 3.625250 -7.894660
8.40209 2.19372 10.64709 -0.139394 0.916587 -0.021192
21.92849 7.83820 1.25362 -0.169587 0.257367 -0.085600
2.42071 15.36506 7.42856 -0.109461 0.190870 -0.106775
3.49124 11.95760 10.78176 1.378634 -0.572231 2.770560
15.01450 11.63224 9.33652 -0.009362 -0.019616 -0.045038
0.75600 10.27840 5.62217 -0.286100 -0.284536 1.985742
11.67094 4.86752 3.09957 0.203262 0.007086 -0.115826
20.25397 2.18774 7.97916 -0.542175 -3.668397 7.929058
16.25124 5.30804 12.65587 -1.276490 0.442781 1.093105
14.78767 2.46580 0.43400 -0.010623 0.076665 -0.024592
8.55240 8.25663 12.83586 -0.237629 0.041275 -0.171811
7.72209 10.76385 16.37423 0.124348 0.154990 -0.006524
10.69140 4.98247 3.65969 -0.188558 -0.008402 0.081181
9.91884 13.81437 1.06777 -0.127928 -0.177899 0.016457
6.06342 3.79574 2.15059 -0.034383 -0.008439 0.022431
3.47883 3.14902 10.79144 0.016170 -0.046937 -0.075515
7.70444 4.59920 10.82743 2.292161 -2.072069 -0.711853
14.55823 5.84577 14.16657 0.787264 -0.112055 -1.363439
16.70766 9.50116 14.68555 -0.014917 -0.027289 -0.014608
0.59166 10.11322 6.84216 0.251297 0.275727 -1.981367
8.47042 3.99153 10.58839 -2.221625 1.123591 0.708533
5.06070 7.59997 13.58682 0.266157 0.053784 -0.064290
15.82445 11.11988 9.95346 0.031653 0.050160 -0.016156
4.11056 11.75138 11.95726 -1.447033 0.491793 -2.736956
12.14855 7.05762 11.56814 -14.455918 -6.948620 -6.633086
15.08813 15.11939 6.72328 0.012508 -0.049344 0.041252
17.89668 8.92933 6.55389 -0.003274 0.030898 0.023639
-0.10008 6.33449 9.38316 -0.005932 0.002557 0.001264
0.40738 9.59565 11.98371 0.151988 0.045420 -0.067606
6.86069 13.75568 8.69519 0.062159 -0.164663 0.223675
2.29829 2.07584 3.68104 0.026285 -0.063893 0.191413
2.22723 12.67680 0.65855 -0.001245 -0.010254 -0.018962
8.24370 11.14630 10.63007 -0.133390 0.007659 -0.073378
12.73559 7.16770 12.88591 0.593256 -0.402361 0.710189
12.59925 7.27699 11.77333 14.319554 7.003663 6.273143
0.57588 6.97939 1.59840 0.170166 -0.219084 0.060604
-----------------------------------------------------------------------------------
total drift: 0.027346 -0.009563 0.022378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -52.6275409308 eV
energy without entropy= -51.3185041240 energy(sigma->0) = -52.19119533
d Force = 0.8596994E+00[ 0.142E+01, 0.298E+00] d Energy = 0.9833346E+00-0.124E+00
d Force = 0.1398281E+02[ 0.129E+02, 0.150E+02] d Ewald = 0.1409512E+02-0.112E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.386E+02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 54.4974
eigenvalue spectrum of G is391.4388163.1458163.1458 31.4866 31.4866 13.8789 13.8789 2.7081 1.2660 1.2660
0.4875 0.4862 0.4862 1.1564 1.1435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2906963E+02 (-0.3640826E+03)
number of electron 88.0000033 magnetization
augmentation part 1.3452219 magnetization
free energy = -0.235579058643E+02 energy without entropy= -0.230449863059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.2125306E+03 (-0.1593590E+03)
number of electron 87.9999907 magnetization
augmentation part 1.3648440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
0.4651
free energy = -0.236088489704E+03 energy without entropy= -0.236138097227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1037734E+03 (-0.3852596E+02)
number of electron 87.9999867 magnetization
augmentation part 3.5351287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.3713 0.3713
free energy = -0.132315086248E+03 energy without entropy= -0.132292219067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2906356E+02 (-0.1311826E+02)
number of electron 87.9999863 magnetization
augmentation part 3.5638863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2899
0.3284 0.3284 0.2129
free energy = -0.103251526011E+03 energy without entropy= -0.103096917094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1470734E+02 (-0.1468007E+01)
number of electron 87.9999883 magnetization
augmentation part 2.3176512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2547
0.3599 0.3599 0.2319 0.0671
free energy = -0.885441839503E+02 energy without entropy= -0.885614022211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2327631E+01 (-0.2228098E+01)
number of electron 87.9999891 magnetization
augmentation part 2.4474903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
0.4825 0.4825 0.1881 0.1881 0.0469
free energy = -0.862165527439E+02 energy without entropy= -0.858591952868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1066943E+02 (-0.1139336E+01)
number of electron 87.9999857 magnetization
augmentation part 2.4705835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
0.5780 0.5780 0.1922 0.1922 0.1263 0.0447
free energy = -0.755471264174E+02 energy without entropy= -0.752452747184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.5837688E+01 (-0.1626532E+01)
number of electron 87.9999911 magnetization
augmentation part 3.1504674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3002
0.6496 0.6496 0.3566 0.1612 0.1612 0.0791 0.0443
free energy = -0.697094381936E+02 energy without entropy= -0.695871611049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4059510E+01 (-0.2242154E+01)
number of electron 87.9999965 magnetization
augmentation part 1.6637981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2737
0.6239 0.6239 0.4094 0.1692 0.1692 0.0449 0.0744 0.0744
free energy = -0.656499284198E+02 energy without entropy= -0.653163370385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7260058E+00 (-0.4497233E-01)
number of electron 87.9999908 magnetization
augmentation part 2.5251666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
0.7016 0.7016 0.4292 0.1934 0.1934 0.0986 0.0986 0.0727 0.0444
free energy = -0.649239226409E+02 energy without entropy= -0.643013121206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2996238E+00 (-0.7115902E+00)
number of electron 87.9999902 magnetization
augmentation part 1.9100316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
0.8122 0.8122 0.3594 0.3594 0.1866 0.1171 0.1171 0.0701 0.0701 0.0441
free energy = -0.646242987980E+02 energy without entropy= -0.643177910397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.4283763E+01 (-0.7143560E+00)
number of electron 87.9999989 magnetization
augmentation part 1.1237021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
0.7769 0.7769 0.3592 0.3592 0.1724 0.1266 0.1266 0.0857 0.0645 0.0645
0.0439
free energy = -0.603405358082E+02 energy without entropy= -0.600511927007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4625909E+00 (-0.5626850E+00)
number of electron 87.9999965 magnetization
augmentation part 1.6133326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2603
0.7683 0.7683 0.3895 0.3895 0.1855 0.1545 0.1545 0.0712 0.0712 0.0733
0.0440 0.0535
free energy = -0.608031267085E+02 energy without entropy= -0.604610650251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1949376E+01 (-0.6850311E+00)
number of electron 87.9999955 magnetization
augmentation part 2.3000568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
0.7942 0.7942 0.4064 0.4064 0.2574 0.1504 0.1504 0.0794 0.0794 0.0745
0.0745 0.0438 0.0501
free energy = -0.588537511950E+02 energy without entropy= -0.583775159895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5303653E-01 (-0.4746825E+00)
number of electron 87.9999906 magnetization
augmentation part 2.5669736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
0.8379 0.8379 0.4542 0.4542 0.3040 0.1359 0.1359 0.1073 0.0973 0.0760
0.0760 0.0439 0.0523 0.0523
free energy = -0.589067877230E+02 energy without entropy= -0.582606129481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5657746E+00 (-0.2786094E+00)
number of electron 87.9999913 magnetization
augmentation part 2.7121333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
0.9267 0.9267 0.4888 0.4888 0.3035 0.1534 0.1534 0.1377 0.0955 0.0755
0.0755 0.0612 0.0612 0.0435 0.0459
free energy = -0.583410130747E+02 energy without entropy= -0.577547621830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 17) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2180493E+00 (-0.2942530E+00)
number of electron 87.9999902 magnetization
augmentation part 1.9611732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2731
0.9897 0.9897 0.5602 0.5602 0.2136 0.2136 0.1546 0.1546 0.0695 0.0695
0.0912 0.0912 0.0791 0.0475 0.0439 0.0408
free energy = -0.581229637256E+02 energy without entropy= -0.574976186163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 18) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1008065E+00 (-0.5793318E+00)
number of electron 88.0000038 magnetization
augmentation part 1.3582509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2698
1.0081 1.0081 0.5839 0.5839 0.2699 0.2699 0.1469 0.1469 0.0969 0.0699
0.0699 0.0832 0.0768 0.0441 0.0458 0.0458 0.0363
free energy = -0.582237702125E+02 energy without entropy= -0.575467353735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 19) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1048246E+01 (-0.4602659E+00)
number of electron 87.9999907 magnetization
augmentation part 2.7642214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
1.1374 1.1374 0.5948 0.5948 0.3208 0.3208 0.1461 0.1461 0.1224 0.0853
0.0731 0.0731 0.0707 0.0553 0.0444 0.0427 0.0428 0.0428
free energy = -0.571755243086E+02 energy without entropy= -0.566606715392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1700881E+00 (-0.3367936E+00)
number of electron 87.9999959 magnetization
augmentation part 2.0316918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2820
1.2034 1.2034 0.6045 0.6045 0.3499 0.3499 0.1535 0.1535 0.1333 0.0847
0.0847 0.0739 0.0739 0.0593 0.0593 0.0447 0.0422 0.0422 0.0374
free energy = -0.570054362479E+02 energy without entropy= -0.560534899397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1783927E+00 (-0.1857595E+00)
number of electron 87.9999942 magnetization
augmentation part 1.8244232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2902
1.3021 1.3021 0.6237 0.6237 0.3761 0.3761 0.2163 0.1564 0.1564 0.0914
0.0914 0.0659 0.0659 0.0716 0.0716 0.0474 0.0441 0.0426 0.0395 0.0395
free energy = -0.571838289686E+02 energy without entropy= -0.560900000768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1518058E+01 (-0.3743999E+00)
number of electron 87.9999995 magnetization
augmentation part 1.5181156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2919
1.3402 1.3402 0.6701 0.6701 0.3739 0.3739 0.2302 0.1720 0.1720 0.1148
0.1148 0.0821 0.0685 0.0685 0.0643 0.0643 0.0441 0.0448 0.0448 0.0381
0.0381
free energy = -0.587018870487E+02 energy without entropy= -0.576515487257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 23) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.2073571E+01 (-0.3557114E+00)
number of electron 88.0000047 magnetization
augmentation part 0.2688602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2896
1.3651 1.3651 0.6668 0.6668 0.4218 0.4218 0.2190 0.2190 0.1516 0.1516
0.1061 0.0885 0.0688 0.0688 0.0611 0.0611 0.0589 0.0496 0.0438 0.0387
0.0387 0.0385
free energy = -0.607754583217E+02 energy without entropy= -0.596470983865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 24) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.1460619E+01 (-0.4449466E+00)
number of electron 88.0000005 magnetization
augmentation part 1.5122745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
1.3682 1.3682 0.6629 0.6629 0.4296 0.4296 0.2348 0.2348 0.1509 0.1509
0.0958 0.0958 0.0689 0.0689 0.0608 0.0608 0.0649 0.0534 0.0403 0.0403
0.0441 0.0407 0.0347
free energy = -0.593148391216E+02 energy without entropy= -0.581776242295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 25) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3821151E+00 (-0.9192447E-01)
number of electron 87.9999995 magnetization
augmentation part 1.2798519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
1.3821 1.3821 0.6671 0.6671 0.4453 0.4453 0.2549 0.2549 0.1516 0.1333
0.1333 0.1025 0.1025 0.0688 0.0688 0.0712 0.0712 0.0552 0.0552 0.0475
0.0435 0.0405 0.0405 0.0380
free energy = -0.589327240320E+02 energy without entropy= -0.577296223609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 26) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1563531E+01 (-0.3594002E+00)
number of electron 88.0000020 magnetization
augmentation part 1.7000400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2731
1.3858 1.3858 0.6614 0.6614 0.4377 0.4377 0.2715 0.2715 0.1725 0.1422
0.1422 0.1135 0.1135 0.0686 0.0686 0.0685 0.0675 0.0675 0.0533 0.0468
0.0435 0.0403 0.0403 0.0376 0.0272
free energy = -0.604962546136E+02 energy without entropy= -0.596352554634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2384445E+00 (-0.1472849E-01)
number of electron 88.0000023 magnetization
augmentation part 1.6353561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
1.3890 1.3890 0.6411 0.6411 0.5363 0.5363 0.3406 0.3406 0.2111 0.1649
0.1649 0.1156 0.1156 0.0682 0.0682 0.0778 0.0681 0.0681 0.0686 0.0410
0.0410 0.0471 0.0471 0.0472 0.0434 0.0388
free energy = -0.602578100922E+02 energy without entropy= -0.593077551617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2421891E-02 (-0.3535821E-01)
number of electron 88.0000039 magnetization
augmentation part 1.4540761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
1.3917 1.3917 0.6355 0.6355 0.6015 0.6015 0.3491 0.3491 0.2170 0.1681
0.1681 0.1195 0.1195 0.0681 0.0681 0.0746 0.0746 0.0725 0.0725 0.0544
0.0544 0.0407 0.0407 0.0467 0.0435 0.0389 0.0389
free energy = -0.602553882009E+02 energy without entropy= -0.593678460639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 29) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.7034825E+00 (-0.3134736E-01)
number of electron 88.0000027 magnetization
augmentation part 1.5496807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
1.3884 1.3884 0.8158 0.8158 0.6507 0.6507 0.3765 0.3765 0.2147 0.2147
0.1567 0.1567 0.1142 0.0962 0.0962 0.0683 0.0683 0.0703 0.0703 0.0637
0.0637 0.0409 0.0409 0.0470 0.0453 0.0453 0.0428 0.0393
free energy = -0.595519056791E+02 energy without entropy= -0.585478508831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 30) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4992289E+00 (-0.7573866E-01)
number of electron 88.0000028 magnetization
augmentation part 1.5374799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
1.4270 1.4270 0.9646 0.9646 0.6591 0.6591 0.4090 0.4090 0.2433 0.2433
0.1549 0.1549 0.1539 0.1049 0.1049 0.0683 0.0683 0.0831 0.0695 0.0695
0.0654 0.0409 0.0409 0.0494 0.0462 0.0462 0.0441 0.0417 0.0395
free energy = -0.590526768261E+02 energy without entropy= -0.580344059234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 31) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) :-0.1600676E+01 (-0.1998487E+00)
number of electron 88.0000047 magnetization
augmentation part 1.3114783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
1.4573 1.4573 1.0621 1.0621 0.6565 0.6565 0.4351 0.4351 0.2561 0.2561
0.2047 0.1575 0.1575 0.1047 0.1047 0.0860 0.0683 0.0683 0.0704 0.0704
0.0632 0.0565 0.0409 0.0409 0.0470 0.0470 0.0440 0.0409 0.0409 0.0389
free energy = -0.606533529917E+02 energy without entropy= -0.599455802242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 32) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5363178E+00 (-0.9910702E-01)
number of electron 88.0000062 magnetization
augmentation part 1.1905630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
1.5006 1.5006 1.0541 1.0541 0.6685 0.6685 0.4520 0.4520 0.2609 0.2609
0.2469 0.1574 0.1574 0.1053 0.1053 0.0683 0.0683 0.0820 0.0716 0.0716
0.0652 0.0593 0.0593 0.0409 0.0409 0.0468 0.0468 0.0473 0.0396 0.0437
0.0413
free energy = -0.611896707593E+02 energy without entropy= -0.604278792317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 33) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1878321E+01 (-0.6529756E-01)
number of electron 88.0000059 magnetization
augmentation part 1.1006196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
1.5581 1.5581 1.0269 1.0269 0.6914 0.6914 0.4590 0.4590 0.2823 0.2823
0.2574 0.1581 0.1581 0.1275 0.1275 0.1012 0.1012 0.0855 0.0683 0.0683
0.0698 0.0698 0.0634 0.0565 0.0409 0.0409 0.0470 0.0470 0.0444 0.0395
0.0422 0.0422
free energy = -0.593113495324E+02 energy without entropy= -0.584695041421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 34) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1718321E+01 (-0.4777129E-01)
number of electron 88.0000057 magnetization
augmentation part 1.1827782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3130
1.5371 1.5371 1.0698 1.0698 0.6975 0.6975 0.4931 0.4931 0.3309 0.3309
0.3242 0.1575 0.1575 0.1699 0.1580 0.1026 0.1026 0.0683 0.0683 0.0868
0.0701 0.0701 0.0722 0.0628 0.0573 0.0409 0.0409 0.0470 0.0470 0.0395
0.0445 0.0422 0.0425
free energy = -0.575930284646E+02 energy without entropy= -0.566435461936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1446648E+00 (-0.7561331E-01)
number of electron 88.0000056 magnetization
augmentation part 0.8636717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
1.5274 1.5274 1.0890 1.0890 0.6975 0.6975 0.5146 0.5146 0.3418 0.3418
0.2930 0.1772 0.1772 0.1579 0.1579 0.1031 0.1031 0.0864 0.0683 0.0683
0.0707 0.0707 0.0654 0.0654 0.0548 0.0548 0.0409 0.0409 0.0470 0.0470
0.0395 0.0443 0.0423 0.0423
free energy = -0.574483636342E+02 energy without entropy= -0.563909307121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4087832E+00 (-0.2381681E-01)
number of electron 88.0000062 magnetization
augmentation part 0.8423803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
1.6600 1.3985 1.0883 1.0883 0.7151 0.7151 0.5274 0.5274 0.3330 0.3330
0.2538 0.2917 0.1997 0.1575 0.1575 0.1363 0.1026 0.1026 0.0683 0.0683
0.0891 0.0700 0.0700 0.0706 0.0706 0.0579 0.0579 0.0409 0.0409 0.0470
0.0470 0.0395 0.0445 0.0423 0.0423
free energy = -0.578571468428E+02 energy without entropy= -0.568408345807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5527171E+00 (-0.4529064E-02)
number of electron 88.0000061 magnetization
augmentation part 0.8541208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3056
1.7614 1.3194 1.0931 1.0931 0.7195 0.7195 0.5342 0.5342 0.3915 0.3318
0.3318 0.2979 0.2039 0.1575 0.1575 0.1392 0.1027 0.1027 0.0683 0.0683
0.0885 0.0697 0.0697 0.0707 0.0707 0.0583 0.0583 0.0409 0.0409 0.0470
0.0470 0.0395 0.0442 0.0417 0.0430 0.0430
free energy = -0.584098639202E+02 energy without entropy= -0.573876531925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 38) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1826269E+00 (-0.1061950E-02)
number of electron 88.0000061 magnetization
augmentation part 0.8506939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3070
1.9422 1.1922 1.0952 1.0952 0.7119 0.7119 0.5330 0.5330 0.3543 0.3543
0.3273 0.3273 0.2957 0.2045 0.1574 0.1574 0.1285 0.1026 0.1026 0.0902
0.0683 0.0683 0.0743 0.0743 0.0695 0.0695 0.0616 0.0563 0.0563 0.0409
0.0409 0.0470 0.0470 0.0395 0.0445 0.0423 0.0423
free energy = -0.585924907928E+02 energy without entropy= -0.575501213810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 39) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1846655E+00 (-0.7515225E-02)
number of electron 88.0000060 magnetization
augmentation part 0.8284828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
1.9979 1.1643 1.0918 1.0918 0.7072 0.7072 0.5294 0.5294 0.3728 0.3291
0.3291 0.2939 0.2262 0.2262 0.2016 0.1575 0.1575 0.1241 0.1024 0.1024
0.0916 0.0683 0.0683 0.0744 0.0744 0.0697 0.0697 0.0615 0.0567 0.0567
0.0409 0.0409 0.0470 0.0470 0.0395 0.0445 0.0423 0.0423
free energy = -0.584078252532E+02 energy without entropy= -0.573282640824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1867975E+00 (-0.5431008E-03)
number of electron 88.0000060 magnetization
augmentation part 0.8478273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2939
1.9979 1.1644 1.0919 1.0919 0.7072 0.7072 0.5295 0.5295 0.3616 0.3292
0.3292 0.2938 0.2223 0.2223 0.2016 0.1575 0.1575 0.1241 0.1024 0.1024
0.0042 0.0916 0.0683 0.0683 0.0744 0.0744 0.0697 0.0697 0.0615 0.0567
0.0567 0.0409 0.0409 0.0470 0.0470 0.0395 0.0445 0.0423 0.0423
free energy = -0.585946227231E+02 energy without entropy= -0.575012494654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 41) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4208592E+00 (-0.1491387E-02)
number of electron 88.0000060 magnetization
augmentation part 0.8761806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3152
2.0121 1.1585 1.1138 1.1138 0.7078 0.7078 0.6896 0.6896 0.5389 0.5389
0.3328 0.3328 0.3029 0.2183 0.2183 0.1901 0.1574 0.1574 0.1182 0.1022
0.1022 0.0924 0.0683 0.0683 0.0764 0.0764 0.0698 0.0698 0.0644 0.0596
0.0572 0.0572 0.0409 0.0409 0.0470 0.0470 0.0395 0.0445 0.0423 0.0423
free energy = -0.581737635254E+02 energy without entropy= -0.571068052329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 42) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.9926969E+00 (-0.4816215E-02)
number of electron 88.0000037 magnetization
augmentation part 1.0936899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
2.0327 1.1221 1.1221 1.1471 0.6937 0.6937 0.5299 0.5299 0.5335 0.5335
0.3612 0.3287 0.3287 0.3139 0.2022 0.2022 0.1838 0.1574 0.1574 0.1170
0.1021 0.1021 0.0929 0.0683 0.0683 0.0769 0.0769 0.0698 0.0698 0.0663
0.0603 0.0572 0.0572 0.0409 0.0409 0.0470 0.0470 0.0395 0.0445 0.0423
0.0423
free energy = -0.571810666705E+02 energy without entropy= -0.559695610978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 43) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2612884E-01 (-0.3827385E-03)
number of electron 88.0000034 magnetization
augmentation part 1.1220537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3354
2.0552 1.1153 1.1153 1.1336 1.1045 1.1045 0.7385 0.7385 0.5591 0.5591
0.3279 0.3179 0.3179 0.3180 0.3180 0.1709 0.1737 0.1737 0.1574 0.1574
0.1188 0.1020 0.1020 0.0683 0.0683 0.0929 0.0698 0.0698 0.0785 0.0754
0.0671 0.0605 0.0572 0.0572 0.0409 0.0409 0.0470 0.0470 0.0395 0.0445
0.0423 0.0423
free energy = -0.572071955072E+02 energy without entropy= -0.559848655654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 44) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2058963E+00 (-0.3223360E+00)
number of electron 87.9999960 magnetization
augmentation part 1.7541648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3514
2.0994 1.5598 1.5598 1.1215 0.9929 0.9929 0.7587 0.7587 0.5436 0.5436
0.4103 0.4103 0.3529 0.3030 0.3030 0.1788 0.1788 0.1748 0.1574 0.1574
0.1211 0.1211 0.1019 0.1019 0.0683 0.0683 0.0923 0.0791 0.0698 0.0698
0.0745 0.0672 0.0605 0.0572 0.0572 0.0409 0.0409 0.0470 0.0470 0.0395
0.0445 0.0423 0.0423
free energy = -0.574130918425E+02 energy without entropy= -0.562758216393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6338631E-01 (-0.4405062E-01)
number of electron 87.9999945 magnetization
augmentation part 1.6956557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
2.1520 1.5423 1.5423 1.1064 0.9771 0.9771 0.7686 0.7686 0.5641 0.5641
0.4311 0.4311 0.3034 0.3034 0.2853 0.2475 0.2475 0.1657 0.1577 0.1577
0.1452 0.1452 0.1226 0.1019 0.1019 0.0683 0.0683 0.0926 0.0789 0.0698
0.0698 0.0748 0.0672 0.0605 0.0572 0.0572 0.0409 0.0409 0.0470 0.0470
0.0395 0.0445 0.0423 0.0423
free energy = -0.574764781512E+02 energy without entropy= -0.561217407120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2402719E+00 (-0.1996571E-01)
number of electron 87.9999949 magnetization
augmentation part 1.8258260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
2.3702 1.2497 1.2497 0.8614 0.8614 0.8913 0.4988 0.4988 0.4009 0.4009
0.3268 0.3268 0.2428 0.2428 0.2338 0.2338 0.1512 0.1272 0.1157 0.0915
0.0915 0.0207 0.0207 0.0394 0.0394 0.0595 0.0595 0.0301 0.0821 0.0764
0.0764 0.0354 0.0428 0.0654 0.0539 0.0539 0.0531 0.0531 0.0572 0.0603
free energy = -0.572362062111E+02 energy without entropy= -0.559512134128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 47) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5882710E+00 (-0.9275696E-01)
number of electron 87.9999917 magnetization
augmentation part 2.1733304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3376
2.3908 1.6220 1.6220 0.8621 0.8621 0.8058 0.8058 0.5828 0.5828 0.3526
0.3526 0.3430 0.3430 0.2459 0.2459 0.1695 0.1478 0.1289 0.1025 0.1025
0.0780 0.0780 0.0217 0.0217 0.0400 0.0400 0.0306 0.0306 0.0869 0.0738
0.0738 0.0407 0.0759 0.0759 0.0563 0.0563 0.0656 0.0531 0.0531 0.0576
0.0604
free energy = -0.578244771789E+02 energy without entropy= -0.566059888429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2603182E+00 (-0.7388929E-01)
number of electron 87.9999936 magnetization
augmentation part 1.7870606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3400
2.3872 1.4921 1.4921 0.8911 0.8911 0.9366 0.9366 0.6048 0.6048 0.3781
0.3781 0.3363 0.3363 0.2833 0.2833 0.1870 0.1608 0.1608 0.1481 0.1319
0.1100 0.0889 0.0889 0.0171 0.0599 0.0599 0.0224 0.0294 0.0335 0.0335
0.0826 0.0759 0.0759 0.0397 0.0438 0.0659 0.0523 0.0523 0.0570 0.0570
0.0546 0.0604
free energy = -0.575641589530E+02 energy without entropy= -0.561977118563E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3070111E-01 (-0.2779683E-01)
number of electron 87.9999921 magnetization
augmentation part 2.1045789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3553
2.3935 1.5438 1.5438 1.0880 1.0880 0.9675 0.9675 0.6105 0.6105 0.4098
0.4098 0.3509 0.3509 0.3270 0.3270 0.2249 0.2249 0.1535 0.1411 0.1411
0.1347 0.0915 0.0915 0.0279 0.0279 0.0257 0.0257 0.0872 0.0872 0.0300
0.0443 0.0443 0.0397 0.0810 0.0696 0.0696 0.0596 0.0596 0.0702 0.0702
0.0509 0.0603 0.0562
free energy = -0.575334578445E+02 energy without entropy= -0.562559446091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 50) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3297476E+00 (-0.1943988E-01)
number of electron 87.9999939 magnetization
augmentation part 1.8959925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
2.4091 1.5676 1.5676 1.2495 1.2495 0.9339 0.9339 0.5974 0.5974 0.4914
0.4914 0.3546 0.3546 0.3433 0.3433 0.2340 0.2340 0.2358 0.1333 0.1333
0.1468 0.1329 0.0635 0.0635 0.0945 0.0945 0.0880 0.0880 0.0220 0.0220
0.0365 0.0365 0.0291 0.0818 0.0376 0.0420 0.0713 0.0557 0.0557 0.0509
0.0628 0.0579 0.0579 0.0606
free energy = -0.572037102068E+02 energy without entropy= -0.559010725021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 51) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1507291E+00 (-0.2511567E-02)
number of electron 87.9999941 magnetization
augmentation part 1.8883830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3477
2.3978 1.3382 1.3382 1.1561 1.1561 0.9138 0.9138 0.5422 0.5422 0.4160
0.4160 0.3624 0.3624 0.2548 0.2548 0.1434 0.1202 0.1202 0.0793 0.0793
0.1010 0.0128 0.0128 0.0875 0.0287 0.0287 0.0782 0.0274 0.0274 0.0321
0.0394 0.0689 0.0652 0.0620 0.0620 0.0500 0.0570 0.0570 0.0578 0.0447
free energy = -0.570529810857E+02 energy without entropy= -0.557539194022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1894294E+00 (-0.4801549E-01)
number of electron 87.9999915 magnetization
augmentation part 2.1940431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3507
2.4001 1.3403 1.3403 1.1195 1.1195 0.9893 0.9893 0.6053 0.6053 0.4097
0.4097 0.3654 0.3654 0.3145 0.3145 0.2016 0.1434 0.1207 0.1013 0.0950
0.0950 0.0124 0.0124 0.0660 0.0660 0.0222 0.0311 0.0311 0.0280 0.0280
0.0786 0.0390 0.0687 0.0471 0.0471 0.0591 0.0591 0.0600 0.0600 0.0536
0.0628
free energy = -0.568635517305E+02 energy without entropy= -0.556502702502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 53) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1702705E+00 (-0.5290377E-02)
number of electron 87.9999918 magnetization
augmentation part 2.1842764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
2.3971 1.3473 1.3473 1.1747 1.1747 0.9670 0.9670 0.6179 0.6179 0.4231
0.4231 0.3282 0.3282 0.3529 0.2488 0.2488 0.1008 0.1008 0.1382 0.1056
0.1056 0.0954 0.0954 0.0112 0.0112 0.0475 0.0475 0.0216 0.0278 0.0278
0.0293 0.0786 0.0406 0.0462 0.0462 0.0684 0.0624 0.0624 0.0536 0.0578
0.0578 0.0626
free energy = -0.566932812035E+02 energy without entropy= -0.554983402277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 54) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3750399E+00 ( 0.1118464E-02)
number of electron 87.9999938 magnetization
augmentation part 2.0275531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
2.4130 1.3774 1.3774 1.1094 1.1094 0.9928 0.9928 0.6789 0.6789 0.5693
0.4758 0.4758 0.3385 0.3385 0.3458 0.3458 0.2759 0.2188 0.1425 0.1068
0.1068 0.0121 0.0121 0.0922 0.0922 0.0693 0.0693 0.0239 0.0278 0.0278
0.0323 0.0323 0.0789 0.0373 0.0457 0.0481 0.0681 0.0551 0.0551 0.0622
0.0622 0.0608 0.0608
free energy = -0.563182413236E+02 energy without entropy= -0.549898728111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 55) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5535908E-01 (-0.2237874E-01)
number of electron 87.9999971 magnetization
augmentation part 1.7815996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
2.4336 1.4764 1.4764 1.2724 1.2724 0.9921 0.9921 0.6580 0.6328 0.6328
0.5600 0.5600 0.3115 0.3115 0.3432 0.3315 0.2584 0.2584 0.2172 0.1456
0.1208 0.1208 0.0122 0.0122 0.0913 0.0913 0.0676 0.0676 0.0791 0.0245
0.0275 0.0275 0.0320 0.0320 0.0366 0.0681 0.0643 0.0643 0.0449 0.0491
0.0551 0.0551 0.0607 0.0607
free energy = -0.563736004011E+02 energy without entropy= -0.549751820259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 56) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4157353E-01 (-0.1987886E-01)
number of electron 87.9999936 magnetization
augmentation part 2.0915898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
2.1391 1.2220 1.2220 1.0117 1.0117 0.6344 0.6344 0.5586 0.5586 0.5127
0.2845 0.2845 0.3129 0.3129 0.2838 0.1959 0.1207 0.1207 0.0845 0.0845
0.0870 0.0122 0.0122 0.0444 0.0444 0.0197 0.0233 0.0280 0.0337 0.0337
0.0331 0.0751 0.0751 0.0437 0.0646 0.0646 0.0587 0.0587 0.0531 0.0531
free energy = -0.563320268725E+02 energy without entropy= -0.550404171989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 57) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4439231E+00 (-0.7161378E-01)
number of electron 87.9999916 magnetization
augmentation part 2.1877748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
2.0708 1.1536 1.1536 0.9975 0.9975 0.8126 0.8126 0.7147 0.5633 0.5633
0.3622 0.3622 0.3286 0.3286 0.2350 0.2169 0.2169 0.1371 0.1212 0.0801
0.0801 0.0825 0.0825 0.0762 0.0133 0.0133 0.0282 0.0282 0.0231 0.0231
0.0261 0.0314 0.0366 0.0366 0.0439 0.0671 0.0496 0.0609 0.0609 0.0577
0.0577
free energy = -0.567759499407E+02 energy without entropy= -0.555817817362E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 58) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2729221E+00 (-0.1967765E-02)
number of electron 87.9999917 magnetization
augmentation part 2.1602394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3367
2.1800 1.0012 1.0012 1.2712 0.9493 0.9493 0.8915 0.8915 0.5659 0.5659
0.4560 0.4560 0.4917 0.2819 0.2819 0.1957 0.1957 0.1878 0.1494 0.0967
0.0967 0.0244 0.0244 0.0149 0.0167 0.0167 0.0859 0.0859 0.0231 0.0279
0.0332 0.0335 0.0434 0.0434 0.0733 0.0696 0.0696 0.0621 0.0621 0.0541
0.0621 0.0606
free energy = -0.565030278888E+02 energy without entropy= -0.553326291329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 59) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1913773E+00 (-0.1769463E-02)
number of electron 87.9999941 magnetization
augmentation part 1.9646221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
2.1780 1.3480 1.0446 1.0446 0.8956 0.8956 0.9500 0.8528 0.5647 0.5647
0.4932 0.4354 0.4354 0.2748 0.2748 0.1591 0.1591 0.2279 0.2279 0.1338
0.1234 0.0910 0.0910 0.0815 0.0815 0.0149 0.0166 0.0166 0.0309 0.0309
0.0307 0.0307 0.0286 0.0318 0.0416 0.0416 0.0502 0.0710 0.0665 0.0665
0.0584 0.0584 0.0599
free energy = -0.563116506105E+02 energy without entropy= -0.549658671454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 60) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1642542E-01 (-0.5438781E-02)
number of electron 87.9999953 magnetization
augmentation part 1.8657800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
2.1688 1.3561 1.0750 1.0750 0.9823 0.9823 0.9592 0.4046 0.4046 0.5264
0.5264 0.5429 0.5429 0.4334 0.4334 0.3061 0.3061 0.2588 0.2588 0.2180
0.1364 0.1212 0.0817 0.0817 0.0144 0.0159 0.0159 0.0288 0.0288 0.0832
0.0794 0.0743 0.0263 0.0310 0.0327 0.0327 0.0425 0.0425 0.0679 0.0507
0.0585 0.0585 0.0610 0.0610
free energy = -0.563280760319E+02 energy without entropy= -0.549310420895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 61) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1332078E-01 (-0.6471895E-03)
number of electron 87.9999957 magnetization
augmentation part 1.8411724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3030
1.7766 1.1427 1.1427 1.1659 0.7625 0.7625 0.6954 0.6954 0.5147 0.5147
0.2879 0.2409 0.2409 0.2436 0.2436 0.1907 0.1907 0.1329 0.1144 0.1144
0.0884 0.0884 0.0902 0.0117 0.0117 0.0183 0.0183 0.0457 0.0457 0.0276
0.0279 0.0321 0.0324 0.0470 0.0470 0.0709 0.0583 0.0583 0.0638 0.0638
free energy = -0.563413968089E+02 energy without entropy= -0.549315723176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 62) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1019020E-01 (-0.3462041E-02)
number of electron 87.9999947 magnetization
augmentation part 1.9369813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
2.0180 1.0788 1.0788 1.1672 1.0408 0.7284 0.7284 0.7011 0.5551 0.5551
0.4683 0.2386 0.2386 0.2640 0.1891 0.1891 0.2213 0.2213 0.1623 0.1147
0.0844 0.0844 0.0902 0.0122 0.0122 0.0170 0.0170 0.0451 0.0451 0.0286
0.0286 0.0302 0.0324 0.0445 0.0445 0.0734 0.0573 0.0573 0.0667 0.0646
0.0646
free energy = -0.563312066050E+02 energy without entropy= -0.549569082414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 63) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4277798E-02 (-0.1950700E-03)
number of electron 87.9999949 magnetization
augmentation part 1.9223992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3327
2.0070 1.2279 1.1385 1.1385 1.0115 1.0115 0.9274 0.6836 0.5476 0.5476
0.5299 0.3933 0.2638 0.2638 0.2697 0.2553 0.1658 0.1658 0.1790 0.1618
0.1131 0.0868 0.0094 0.0094 0.0692 0.0692 0.0187 0.0187 0.0489 0.0489
0.0738 0.0686 0.0686 0.0280 0.0280 0.0304 0.0337 0.0605 0.0578 0.0506
0.0459 0.0459
free energy = -0.563354844034E+02 energy without entropy= -0.549576041643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 64) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5575186E-02 (-0.2717655E-02)
number of electron 87.9999941 magnetization
augmentation part 1.9983955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
2.0036 1.1800 1.1800 1.0680 1.0680 1.0118 1.0118 0.6226 0.6226 0.5428
0.5428 0.4677 0.2985 0.2985 0.3170 0.2663 0.2663 0.1675 0.1675 0.1614
0.1614 0.1114 0.0107 0.0107 0.0868 0.0729 0.0729 0.0192 0.0198 0.0272
0.0272 0.0295 0.0295 0.0689 0.0689 0.0476 0.0476 0.0605 0.0577 0.0464
0.0464 0.0507 0.0728
free energy = -0.563410595895E+02 energy without entropy= -0.549977622883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 65) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5463266E-02 (-0.1270512E-02)
number of electron 87.9999946 magnetization
augmentation part 1.9607997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
2.0847 1.4138 1.1097 1.1097 1.0398 1.0398 0.9163 0.9163 0.7511 0.5497
0.5497 0.4546 0.4546 0.2869 0.2869 0.2968 0.2968 0.2557 0.1715 0.1715
0.1589 0.1589 0.1080 0.0095 0.0095 0.0867 0.0704 0.0704 0.0190 0.0190
0.0263 0.0297 0.0297 0.0300 0.0754 0.0456 0.0456 0.0674 0.0674 0.0463
0.0463 0.0536 0.0536 0.0609
free energy = -0.563355963233E+02 energy without entropy= -0.549742752784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 66) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4993161E-02 (-0.5196820E-03)
number of electron 87.9999942 magnetization
augmentation part 1.9898683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2952
1.6538 1.1265 1.1265 0.9531 0.6821 0.6821 0.6911 0.5462 0.4552 0.4552
0.4587 0.4587 0.3004 0.2388 0.2388 0.1575 0.1575 0.1861 0.1453 0.0964
0.0964 0.1057 0.0908 0.0084 0.0115 0.0415 0.0415 0.0206 0.0342 0.0342
0.0735 0.0649 0.0649 0.0597 0.0597 0.0503 0.0292 0.0312 0.0360 0.0427
free energy = -0.563405894840E+02 energy without entropy= -0.549952837077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 67) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4042919E-02 (-0.3821192E-03)
number of electron 87.9999945 magnetization
augmentation part 1.9661462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3203
1.8455 1.1173 1.1173 1.1134 1.1134 1.0073 0.6577 0.5378 0.4613 0.4613
0.4553 0.4553 0.3156 0.3156 0.2157 0.2157 0.2351 0.1618 0.1462 0.0910
0.0910 0.0643 0.0643 0.1044 0.0910 0.0910 0.0079 0.0127 0.0626 0.0626
0.0634 0.0634 0.0175 0.0516 0.0516 0.0375 0.0375 0.0368 0.0294 0.0247
0.0274
free energy = -0.563365465650E+02 energy without entropy= -0.549787401499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 68) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1919104E-02 (-0.3734032E-04)
number of electron 87.9999944 magnetization
augmentation part 1.9761529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
1.6630 1.6630 1.0538 1.0538 1.0519 0.9790 0.9790 0.6236 0.5127 0.5127
0.3908 0.3908 0.3359 0.3359 0.2459 0.2459 0.2318 0.1237 0.1237 0.1633
0.1434 0.1036 0.1036 0.0997 0.0997 0.0895 0.0080 0.0142 0.0142 0.0227
0.0298 0.0298 0.0327 0.0327 0.0437 0.0437 0.0643 0.0643 0.0587 0.0587
0.0550 0.0550
free energy = -0.563384656686E+02 energy without entropy= -0.549853959449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 69) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1234574E-02 (-0.6895929E-03)
number of electron 87.9999948 magnetization
augmentation part 1.9351018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
1.9976 1.3434 1.2058 0.9587 0.9587 0.9290 0.9290 0.7783 0.6001 0.6001
0.4368 0.4368 0.4468 0.4468 0.3241 0.2333 0.2333 0.1430 0.1430 0.1615
0.1435 0.1071 0.1071 0.0976 0.0943 0.0779 0.0779 0.0067 0.0136 0.0136
0.0237 0.0298 0.0298 0.0323 0.0323 0.0644 0.0644 0.0431 0.0626 0.0595
0.0575 0.0498 0.0498
free energy = -0.563372310945E+02 energy without entropy= -0.549629943876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 70) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1206502E-02 (-0.2772756E-03)
number of electron 87.9999946 magnetization
augmentation part 1.9556300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
2.1013 1.3077 1.3077 1.1149 1.1149 0.9557 0.9557 0.9011 0.5711 0.5711
0.5799 0.3725 0.3725 0.4149 0.4149 0.3258 0.2351 0.2351 0.1313 0.1313
0.1460 0.1460 0.1105 0.1105 0.1003 0.1003 0.0848 0.0074 0.0150 0.0150
0.0240 0.0298 0.0298 0.0330 0.0330 0.0690 0.0690 0.0622 0.0622 0.0587
0.0563 0.0431 0.0480 0.0480
free energy = -0.563384375964E+02 energy without entropy= -0.549732279542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 71) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9159030E-04 (-0.9349774E-05)
number of electron 87.9999946 magnetization
augmentation part 1.9593261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2869
1.6542 1.3669 0.8960 0.8960 0.9096 0.7125 0.5334 0.5334 0.4181 0.4181
0.3230 0.3151 0.3151 0.1110 0.1110 0.1866 0.1866 0.1868 0.1975 0.1014
0.1014 0.1147 0.1064 0.0798 0.0798 0.0750 0.0083 0.0131 0.0705 0.0657
0.0582 0.0582 0.0216 0.0216 0.0507 0.0407 0.0407 0.0285 0.0320 0.0367
free energy = -0.563385291867E+02 energy without entropy= -0.549751890897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 72) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1836762E-03 (-0.1960896E-04)
number of electron 87.9999946 magnetization
augmentation part 1.9491261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
2.1192 1.3870 0.9109 0.7781 0.7781 0.7536 0.7536 0.5093 0.5093 0.5202
0.3166 0.3157 0.3157 0.1161 0.1161 0.2056 0.2056 0.2149 0.1887 0.1226
0.1022 0.1022 0.1075 0.0760 0.0760 0.0081 0.0131 0.0199 0.0727 0.0727
0.0698 0.0255 0.0272 0.0319 0.0417 0.0417 0.0372 0.0482 0.0574 0.0574
0.0601
free energy = -0.563383455105E+02 energy without entropy= -0.549708762390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 73) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1311358E-03 (-0.2869776E-04)
number of electron 87.9999947 magnetization
augmentation part 1.9399594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3283
2.7365 1.3841 0.9467 0.9467 0.9148 0.7993 0.7993 0.6179 0.5261 0.5261
0.1733 0.3353 0.3180 0.3180 0.3097 0.2043 0.2043 0.0763 0.2097 0.1794
0.1353 0.1128 0.1128 0.0789 0.0789 0.0081 0.0133 0.0834 0.0185 0.0749
0.0271 0.0271 0.0318 0.0318 0.0403 0.0403 0.0630 0.0630 0.0590 0.0590
0.0550 0.0494
free energy = -0.563384766462E+02 energy without entropy= -0.549667542677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 74) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.2051991E-03 (-0.6028774E-05)
number of electron 87.9999947 magnetization
augmentation part 1.9452756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.5943 1.5701 1.3707 0.9071 0.8202 0.8202 0.6990 0.6990 0.5156 0.1997
0.4395 0.4395 0.3493 0.3253 0.3158 0.3158 0.2315 0.2315 0.0768 0.1770
0.1531 0.1139 0.1139 0.0921 0.0818 0.0818 0.0866 0.0081 0.0129 0.0194
0.0705 0.0660 0.0660 0.0268 0.0268 0.0320 0.0343 0.0343 0.0406 0.0406
0.0547 0.0547 0.0550
free energy = -0.563386818454E+02 energy without entropy= -0.549690791070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 75) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4092003E-04 (-0.5923033E-05)
number of electron 87.9999947 magnetization
augmentation part 1.9421850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3696
3.5750 1.6244 1.4114 0.8699 0.8021 0.8021 0.7605 0.7605 0.6238 0.5442
0.5442 0.4412 0.3419 0.3419 0.3259 0.3259 0.1044 0.1044 0.2223 0.2223
0.1682 0.1451 0.1216 0.1216 0.0081 0.0133 0.0861 0.0794 0.0794 0.0195
0.0264 0.0270 0.0327 0.0327 0.0405 0.0405 0.0380 0.0711 0.0664 0.0664
0.0603 0.0603 0.0545 0.0545
free energy = -0.563387227654E+02 energy without entropy= -0.549678397167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 76) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1817039E-03 (-0.1883023E-04)
number of electron 87.9999947 magnetization
augmentation part 1.9471250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
2.2358 0.9736 0.9736 0.9107 0.9107 0.7804 0.7804 0.5991 0.5991 0.4969
0.3459 0.3459 0.3275 0.2839 0.2839 0.2310 0.1943 0.0835 0.0835 0.1254
0.1166 0.1166 0.0920 0.0873 0.0776 0.0776 0.0085 0.0693 0.0562 0.0562
0.0567 0.0129 0.0188 0.0396 0.0396 0.0408 0.0249 0.0300 0.0300 0.0331
free energy = -0.563389044694E+02 energy without entropy= -0.549705088989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 77) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3419073E-04 (-0.1886349E-04)
number of electron 87.9999947 magnetization
augmentation part 1.9407912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3568
3.5076 1.0383 1.0383 0.8646 0.8646 0.8760 0.8760 0.7085 0.7085 0.5513
0.3891 0.3573 0.3573 0.2844 0.2844 0.2342 0.2342 0.0898 0.0898 0.1481
0.1114 0.1114 0.0941 0.0941 0.0802 0.0802 0.0082 0.0636 0.0607 0.0575
0.0575 0.0540 0.0135 0.0176 0.0251 0.0280 0.0280 0.0351 0.0351 0.0367
0.0360
free energy = -0.563388702786E+02 energy without entropy= -0.549673701279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 78) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.6324762E-04 (-0.1957435E-05)
number of electron 87.9999947 magnetization
augmentation part 1.9396325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
4.1968 1.1107 0.8627 0.8627 0.9531 0.9531 0.8574 0.7285 0.7285 0.6299
0.4195 0.3779 0.3779 0.3534 0.3487 0.2470 0.1056 0.1056 0.1951 0.1951
0.1013 0.1013 0.1067 0.1067 0.0884 0.0080 0.0749 0.0132 0.0169 0.0696
0.0634 0.0582 0.0582 0.0584 0.0514 0.0241 0.0289 0.0289 0.0381 0.0352
0.0352 0.0329
free energy = -0.563389335262E+02 energy without entropy= -0.549674139281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 79) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5810989E-04 (-0.1953940E-05)
number of electron 87.9999948 magnetization
augmentation part 1.9369609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4038
4.9237 1.5808 0.8649 0.8649 0.9576 0.9576 0.8534 0.8067 0.6701 0.6058
0.5186 0.3828 0.3828 0.3431 0.3431 0.3243 0.1183 0.1183 0.2456 0.1979
0.1216 0.1033 0.1033 0.1051 0.1051 0.0079 0.0132 0.0161 0.0234 0.0297
0.0297 0.0348 0.0348 0.0331 0.0384 0.0753 0.0753 0.0676 0.0514 0.0577
0.0577 0.0614 0.0582
free energy = -0.563389916361E+02 energy without entropy= -0.549656442938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 80) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3708273E-05 (-0.9384442E-06)
number of electron 87.9999948 magnetization
augmentation part 1.9369609 magnetization
free energy = -0.563389879279E+02 energy without entropy= -0.549666048302E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1039 2 -94.2100 3 -62.4678 4 -62.0833 5 -62.9553
6 -61.9093 7 -62.0611 8 -61.8231 9 -62.0401 10 -59.9714
11 -80.2244 12 -80.0516 13 -79.9512 14 -79.9873 15 -43.7923
16 -41.8770 17 -41.5100 18 -41.4405 19 -44.0162 20 -42.3776
21 -41.7009 22 -44.7985 23 -44.0615 24 -41.8129 25 -43.5367
26 -44.3622 27 -43.4093 28 -41.6867 29 -41.4897 30 -41.6674
31 -41.5148 32 -41.7254 33 -41.4898 34 -41.5960 35 -41.8471
36 -43.0829 37 -43.4373 38 -43.5816
E-fermi : -5.8035 XC(G=0): -2.0620 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8247 2.00000
2 -20.6849 2.00000
3 -20.6668 2.00000
4 -20.6624 2.00000
5 -17.1342 2.00000
6 -16.9053 2.00000
7 -16.6222 2.00000
8 -16.4961 2.00000
9 -16.4647 2.00000
10 -16.0166 2.00000
11 -15.5986 2.00000
12 -14.2590 2.00000
13 -12.7415 2.00000
14 -12.4904 2.00000
15 -11.0341 2.00000
16 -9.0003 2.00000
17 -8.0819 2.00000
18 -8.0730 2.00000
19 -8.0694 2.00000
20 -8.0618 2.00000
21 -8.0574 2.00000
22 -7.1982 2.00000
23 -6.2192 2.01230
24 -6.0248 2.06588
25 -6.0186 2.06258
26 -5.9492 1.93887
27 -5.9386 1.90224
28 -5.9371 1.89645
29 -5.9036 1.74109
30 -5.8978 1.70820
31 -5.8873 1.64494
32 -5.8839 1.62350
33 -5.8783 1.58659
34 -5.8663 1.50378
35 -5.8584 1.44569
36 -5.8555 1.42394
37 -5.8515 1.39368
38 -5.8490 1.37458
39 -5.8483 1.36861
40 -5.8316 1.23551
41 -5.8296 1.21863
42 -5.8135 1.08469
43 -5.8111 1.06426
44 -5.7972 0.94720
45 -5.7931 0.91225
46 -5.7897 0.88383
47 -5.7869 0.86043
48 -5.7648 0.67967
49 -5.7610 0.64911
50 -5.7561 0.61123
51 -5.7473 0.54491
52 -5.7458 0.53360
53 -5.7342 0.45081
54 -5.7298 0.42124
55 -5.7279 0.40847
56 -5.7277 0.40723
57 -5.7240 0.38277
58 -5.7215 0.36635
59 -5.7193 0.35281
60 -5.7120 0.30817
61 -5.7101 0.29711
62 -5.6997 0.23955
63 -5.6953 0.21667
64 -5.6870 0.17603
65 -5.6702 0.10472
66 -5.6036 -0.05014
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.987 27.895 0.000 0.000 0.000 0.001 0.000 0.000
27.895 38.938 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.001 0.001
0.000 0.000 0.000 4.399 0.000 0.001 8.209 0.000
0.000 0.000 0.001 0.000 4.398 0.001 0.000 8.207
0.001 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 0.000 0.001 15.330 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.511 0.191 -0.028 0.005 0.004 0.004 0.001 -0.001
0.191 0.025 0.010 -0.006 -0.003 0.001 -0.000 -0.000
-0.028 0.010 0.487 -0.023 -0.036 0.030 -0.001 -0.001
0.005 -0.006 -0.023 0.431 0.000 -0.001 0.028 -0.000
0.004 -0.003 -0.036 0.000 0.506 -0.001 -0.000 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -217.07631 -240.02239 -72.43229 -110.59999 -82.35207 -23.89329
Hartree 766.62872 757.94883 798.04369 -62.38664 -48.15613 -25.09015
E(xc) -297.78258 -297.99185 -297.53302 -0.57303 -0.14232 0.14247
Local -1424.98238 -1391.77076 -1596.96382 169.92572 133.21550 40.29400
n-local -24.33782 -18.77287 -19.80455 3.12872 0.47042 -4.38900
augment 10.95321 11.64625 11.39299 0.27430 -0.17969 0.70516
Kinetic 1169.12234 1160.92754 1169.75172 1.16964 -3.17543 14.98796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5685150 -12.1289452 -1.6389829 0.9387289 -0.3197097 2.7571529
in kB -3.7444066 -3.9258022 -0.5304932 0.3038404 -0.1034811 0.8924137
external PRESSURE = -2.7335673 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.273E+01 -.823E+00 0.831E+01 -.276E+01 0.638E+00 -.835E+01 0.364E-01 0.239E+00 0.959E-01 0.552E-02 0.152E-01 -.150E-01
-.103E+01 -.159E+02 0.945E+02 0.253E+00 0.141E+02 -.854E+02 0.102E+01 0.236E+01 -.111E+02 -.633E-06 0.130E-02 -.739E-02
-.415E+01 0.402E+02 0.531E+00 0.500E+01 -.480E+02 -.224E+00 -.120E+01 0.863E+01 -.291E+00 0.127E-02 -.278E-02 0.408E-02
0.181E+02 -.187E+02 0.122E+02 -.286E+02 0.323E+02 -.183E+02 0.101E+02 -.131E+02 0.590E+01 0.971E-02 0.436E-02 0.407E-03
-.321E+01 -.302E+01 0.774E+01 0.311E+01 0.255E+01 -.831E+01 0.151E+00 0.708E+00 0.910E+00 0.846E-02 -.427E-02 -.272E-02
0.190E+02 -.322E+01 0.208E+02 -.277E+02 0.540E+01 -.388E+02 0.713E+01 -.188E+01 0.150E+02 0.116E-01 -.541E-02 0.477E-02
0.144E+02 -.185E+02 0.195E+02 -.257E+02 0.277E+02 -.299E+02 0.110E+02 -.901E+01 0.101E+02 -.923E-02 -.311E-02 0.564E-04
0.308E+01 0.576E+01 0.348E+02 -.218E+01 -.115E+02 -.553E+02 -.772E+00 0.440E+01 0.161E+02 0.100E-01 0.142E-02 -.496E-02
-.219E+02 0.688E+01 0.160E+00 0.380E+02 -.962E+01 -.972E+01 -.151E+02 0.258E+01 0.898E+01 -.133E-01 0.142E-01 -.342E-02
0.120E+02 0.175E+02 -.740E+02 -.124E+02 -.187E+02 0.788E+02 0.351E+00 0.864E+00 -.276E+01 -.110E-03 -.267E-03 0.216E-03
-.310E+02 -.403E+01 0.212E+02 0.353E+02 0.198E+01 -.245E+02 -.623E+01 0.281E+01 0.498E+01 -.737E-02 0.563E-02 -.204E-02
-.694E+01 0.359E+02 -.176E+02 0.717E+01 -.360E+02 0.175E+02 -.219E+00 0.211E+00 0.748E-01 -.115E-01 -.744E-02 0.554E-02
0.625E+01 -.665E+01 -.153E+00 -.600E+01 0.719E+01 0.905E+00 -.507E+00 -.647E+00 -.897E+00 -.391E-02 0.334E-01 0.497E-01
0.506E+00 -.163E+02 -.151E+02 -.523E+00 0.163E+02 0.147E+02 0.342E-01 0.197E-01 0.524E+00 -.449E-02 -.163E-02 -.111E-01
0.333E+02 -.440E+01 -.224E+02 -.392E+02 0.543E+01 0.259E+02 0.495E+01 -.886E+00 -.295E+01 -.107E-01 0.596E-02 0.287E-02
-.120E+01 -.267E+01 -.444E+00 0.117E+01 0.258E+01 0.469E+00 0.637E-03 0.257E-01 -.240E-02 -.707E-02 -.134E-01 0.398E-02
0.189E+01 0.229E+01 -.491E+00 -.195E+01 -.232E+01 0.496E+00 0.542E-02 0.780E-02 0.236E-01 0.246E-02 0.206E-02 -.562E-03
0.168E+01 -.198E+01 -.393E+01 -.174E+01 0.174E+01 0.364E+01 0.153E-01 -.231E-01 -.532E-01 0.146E-02 0.838E-03 0.130E-02
0.184E+02 -.171E+02 -.315E+01 -.208E+02 0.183E+02 0.394E+01 0.273E+01 -.209E+01 -.810E+00 -.907E-03 0.744E-02 0.257E-02
0.103E+02 -.869E+01 -.127E+02 -.884E+01 0.810E+01 0.112E+02 0.202E+00 -.246E-01 -.282E+00 -.576E-02 0.303E-02 0.275E-02
-.168E+01 -.475E+01 -.253E+01 0.168E+01 0.471E+01 0.252E+01 -.118E-01 0.112E-01 -.726E-02 -.206E-02 0.107E-02 0.673E-03
0.300E+01 -.116E+02 -.404E+02 -.345E+01 0.148E+02 0.521E+02 0.262E+00 -.199E+01 -.726E+01 0.197E-02 0.832E-03 0.149E-02
-.135E+02 -.117E+02 0.688E+01 0.164E+02 0.113E+02 -.774E+01 -.288E+01 0.454E+00 0.889E+00 0.458E-03 0.936E-02 0.112E-02
0.732E+01 0.163E+01 -.177E+01 -.699E+01 -.159E+01 0.172E+01 -.245E-01 -.108E-01 -.219E-01 0.763E-02 0.460E-02 0.402E-02
-.244E+02 0.191E+02 -.224E+02 0.282E+02 -.223E+02 0.260E+02 -.339E+01 0.298E+01 -.330E+01 -.136E-02 -.911E-03 0.639E-03
-.173E+02 0.432E+01 -.391E+02 0.219E+02 -.551E+01 0.483E+02 -.311E+01 0.857E+00 -.622E+01 0.494E-02 -.179E-02 0.501E-02
0.172E+02 -.162E+01 0.502E+01 -.221E+02 0.187E+01 -.432E+01 0.472E+01 -.212E+00 -.629E+00 -.619E-02 0.318E-02 0.182E-02
0.964E+00 -.226E+00 0.192E+01 -.944E+00 0.177E+00 -.188E+01 0.284E-02 -.274E-02 0.597E-02 -.185E-02 -.889E-03 -.728E-03
0.147E+01 -.279E+00 0.172E+01 -.145E+01 0.299E+00 -.171E+01 0.640E-02 0.145E-01 0.125E-01 -.111E-02 0.435E-03 -.338E-03
-.644E+00 -.227E+01 -.202E+01 0.567E+00 0.212E+01 0.197E+01 0.165E-01 0.113E-01 -.325E-01 0.116E-02 0.874E-03 0.938E-04
0.318E+01 0.356E+00 -.961E+00 -.307E+01 -.283E+00 0.912E+00 0.385E-01 0.181E-01 -.178E-01 0.208E-02 0.116E-03 0.786E-03
-.280E+01 -.105E+01 0.323E+01 0.297E+01 0.688E+00 -.289E+01 0.194E-02 -.416E-01 0.362E-01 0.170E-02 -.266E-02 -.169E-02
-.357E+00 0.546E+00 0.353E+01 0.401E+00 -.549E+00 -.349E+01 -.679E-02 0.109E-01 0.241E-01 0.216E-02 -.976E-03 -.106E-02
0.138E+01 -.256E+01 -.107E+01 -.139E+01 0.256E+01 0.107E+01 0.279E-03 -.397E-02 -.104E-01 0.541E-02 -.187E-02 0.114E-02
-.232E+01 -.337E+01 0.144E+01 0.210E+01 0.369E+01 -.171E+01 -.397E-01 0.279E-01 -.743E-01 0.718E-03 -.243E-02 0.400E-02
-.300E+01 -.443E+01 -.920E+01 0.325E+01 0.427E+01 0.943E+01 -.299E-04 -.500E-01 -.298E+00 -.678E-02 0.350E-02 0.185E-02
-.199E+02 -.717E+00 0.125E+02 0.247E+02 0.452E+00 -.134E+02 -.464E+01 0.252E+00 0.103E+01 -.473E-02 0.257E-02 0.346E-03
-.220E+02 0.302E+02 -.124E+02 0.255E+02 -.348E+02 0.145E+02 -.321E+01 0.418E+01 -.192E+01 0.395E-02 -.268E-03 0.658E-03
-----------------------------------------------------------------------------------------------
-.146E+01 -.178E+01 -.258E+02 -.320E-13 0.426E-13 0.870E-13 0.147E+01 0.171E+01 0.258E+02 -.157E-01 0.711E-01 0.509E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.009144 0.069644 0.038936
20.26081 2.79422 6.63013 0.244065 0.479219 -2.012523
8.40084 2.51011 10.72324 -0.341346 0.838060 0.020477
21.92808 7.82101 1.23386 -0.333160 0.456070 -0.204307
2.85136 15.63969 7.83649 0.051234 0.231383 0.338209
3.20445 12.08936 10.45287 -1.575677 0.300209 -2.973260
15.09088 11.71782 9.25327 -0.346280 0.253508 -0.359461
0.63936 9.85159 5.69893 0.135515 -1.286677 -4.473353
11.64004 4.84495 3.10328 0.966314 -0.144367 -0.582010
20.12957 2.47349 8.23767 -0.086940 -0.337557 2.082900
16.24496 5.21751 12.75826 -1.964816 0.758805 1.692295
14.81759 2.46333 0.41800 0.004765 0.084252 -0.035283
8.62882 8.04601 12.94729 -0.258337 -0.079289 -0.095482
8.40955 10.31518 17.34874 0.013089 0.047725 0.030989
10.70578 5.01122 3.66392 -0.959676 0.148113 0.547672
9.99256 13.90944 1.06583 -0.033275 -0.077400 0.026967
6.06160 3.79442 2.14814 -0.047589 -0.015776 0.027340
3.57966 2.91898 10.65140 -0.034404 -0.261567 -0.339479
7.76268 4.43302 10.80291 0.322412 -0.894286 -0.025887
14.72475 5.78940 14.09307 1.691587 -0.608494 -1.755169
16.70674 9.50837 14.68847 -0.015399 -0.026300 -0.013514
0.60471 10.12063 6.67528 -0.184966 1.256509 4.493234
8.45258 3.96132 10.60759 -0.029192 0.071169 0.036396
5.14960 7.65902 13.58836 0.312070 0.032108 -0.062764
15.77172 11.12244 9.91490 0.366641 -0.221252 0.293933
3.66656 11.96493 11.37711 1.479281 -0.338385 2.969536
11.88446 7.21635 11.64813 -0.163973 0.044422 0.068168
15.08722 15.07757 6.75721 0.021286 -0.052875 0.046446
17.91039 8.92461 6.54878 0.015811 0.034461 0.024435
-0.38444 6.28054 9.12565 -0.059628 -0.137423 -0.084781
0.36569 9.61647 11.98463 0.151799 0.090484 -0.065613
6.85190 13.58103 8.66236 0.167661 -0.408386 0.369376
2.31429 2.12669 3.56797 0.039300 0.007571 0.060336
2.26356 12.66791 0.63002 -0.003926 -0.009262 -0.012258
8.16554 11.38864 10.49769 -0.263753 0.340625 -0.343170
12.67277 7.27774 13.05268 0.246958 -0.211213 -0.068715
12.64543 7.18055 11.52253 0.131395 -0.010517 0.162366
0.56927 6.98723 1.61619 0.332008 -0.423309 0.177017
-----------------------------------------------------------------------------------
total drift: -0.004421 -0.000726 0.008485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.3389879279 eV
energy without entropy= -54.9666048302 energy(sigma->0) = -55.88152690
d Force = 0.2292574E+01[ 0.392E+00, 0.419E+01] d Energy = 0.3711447E+01-0.142E+01
d Force =-0.1208636E+02[-0.222E+02,-0.196E+01] d Ewald =-0.9452764E+01-0.263E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.460E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 48.7777
eigenvalue spectrum of G is210.2680180.3137180.3137 78.7936 28.9390 28.9390 13.0442 3.7610 2.8995 1.1976
0.7721 0.7721 1.0305 0.1949 0.4264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.9425141E+00 (-0.6233840E+02)
number of electron 88.0000090 magnetization
augmentation part 2.2215327 magnetization
free energy = -0.572815057226E+02 energy without entropy= -0.566419597650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1200447E+03 (-0.3909195E+02)
number of electron 88.0000017 magnetization
augmentation part 0.9641117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
0.2191
free energy = -0.177326170818E+03 energy without entropy= -0.177284481365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1066483E+03 (-0.7268570E+01)
number of electron 88.0000024 magnetization
augmentation part 0.7006862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
0.1428 0.1428
free energy = -0.706778731651E+02 energy without entropy= -0.706533412350E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1311497E+01 (-0.8641343E+01)
number of electron 88.0000094 magnetization
augmentation part 2.8485610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1573
0.1875 0.1875 0.0970
free energy = -0.693663759793E+02 energy without entropy= -0.695075692500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1090289E+01 (-0.5180549E+01)
number of electron 87.9999997 magnetization
augmentation part 0.7409038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1627
0.2545 0.2545 0.0709 0.0709
free energy = -0.682760874106E+02 energy without entropy= -0.680068038196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.3874485E+01 (-0.1873779E+01)
number of electron 88.0000091 magnetization
augmentation part 1.4616020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
0.2758 0.2758 0.1125 0.0601 0.0601
free energy = -0.644016027687E+02 energy without entropy= -0.640806069007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2116231E+01 (-0.2136190E+01)
number of electron 88.0000084 magnetization
augmentation part 2.3543759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1661
0.2957 0.2957 0.2171 0.0717 0.0717 0.0447
free energy = -0.622853712755E+02 energy without entropy= -0.618994399609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1831072E+01 (-0.6814581E+00)
number of electron 88.0000031 magnetization
augmentation part 1.5050533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1567
0.3153 0.3153 0.2339 0.0722 0.0722 0.0441 0.0441
free energy = -0.604542996643E+02 energy without entropy= -0.599057021425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.8224222E+00 (-0.1070741E+01)
number of electron 88.0000070 magnetization
augmentation part 1.1170915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
0.3517 0.3517 0.2160 0.0879 0.0879 0.0527 0.0527 0.0278
free energy = -0.596318774248E+02 energy without entropy= -0.588380888355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1797548E+01 (-0.3957225E+00)
number of electron 88.0000098 magnetization
augmentation part 2.6482654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.3669 0.3669 0.2180 0.2180 0.0733 0.0733 0.0459 0.0459 0.0281
free energy = -0.578343293768E+02 energy without entropy= -0.573071131542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9011318E-01 (-0.4549700E+00)
number of electron 88.0000055 magnetization
augmentation part 1.1121236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1641
0.4009 0.4009 0.2585 0.2585 0.0771 0.0771 0.0511 0.0458 0.0458 0.0255
free energy = -0.577442161941E+02 energy without entropy= -0.570960703329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4373495E+00 (-0.4289616E+00)
number of electron 88.0000064 magnetization
augmentation part 1.5276553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1741
0.4803 0.4803 0.2871 0.2871 0.1004 0.0692 0.0692 0.0436 0.0436 0.0269
0.0269
free energy = -0.573068666562E+02 energy without entropy= -0.566113753656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3928208E+00 (-0.4718731E+00)
number of electron 88.0000066 magnetization
augmentation part 1.2559958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1821
0.5688 0.5688 0.2891 0.2891 0.1369 0.0684 0.0684 0.0610 0.0437 0.0437
0.0267 0.0200
free energy = -0.569140458565E+02 energy without entropy= -0.562008808500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3547665E+00 (-0.2972093E+00)
number of electron 88.0000042 magnetization
augmentation part 0.5848877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1834
0.6219 0.6219 0.2887 0.2887 0.1313 0.1019 0.0711 0.0711 0.0512 0.0442
0.0442 0.0261 0.0216
free energy = -0.565592793989E+02 energy without entropy= -0.558092784205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4711302E+00 (-0.3004890E+00)
number of electron 88.0000058 magnetization
augmentation part 1.1427827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1855
0.6490 0.6490 0.3006 0.3006 0.1550 0.1550 0.0726 0.0726 0.0657 0.0440
0.0440 0.0415 0.0263 0.0211
free energy = -0.560881492153E+02 energy without entropy= -0.551327220457E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6201023E+00 (-0.3186708E+00)
number of electron 88.0000074 magnetization
augmentation part 1.5536895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1867
0.6397 0.6397 0.2684 0.2684 0.2424 0.2424 0.1204 0.0702 0.0702 0.0627
0.0444 0.0444 0.0400 0.0263 0.0212
free energy = -0.554680469043E+02 energy without entropy= -0.544684635728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2683111E+00 (-0.2248078E+00)
number of electron 88.0000056 magnetization
augmentation part 1.1294221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1892
0.6589 0.6589 0.3511 0.2799 0.2799 0.2066 0.1489 0.0707 0.0707 0.0636
0.0636 0.0440 0.0440 0.0392 0.0263 0.0211
free energy = -0.557363580445E+02 energy without entropy= -0.545826018157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 18) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.7038970E-01 (-0.2514034E+00)
number of electron 88.0000051 magnetization
augmentation part 1.1294958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
0.7176 0.7176 0.3399 0.3399 0.2784 0.2784 0.1557 0.1018 0.0721 0.0721
0.0627 0.0627 0.0441 0.0441 0.0395 0.0263 0.0211
free energy = -0.558067477492E+02 energy without entropy= -0.547404694412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2354967E+00 (-0.1678268E+00)
number of electron 88.0000042 magnetization
augmentation part 0.8507411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2080
0.7797 0.7797 0.4213 0.4213 0.2909 0.2909 0.1532 0.1124 0.0723 0.0723
0.0666 0.0666 0.0443 0.0443 0.0420 0.0394 0.0263 0.0211
free energy = -0.560422444772E+02 energy without entropy= -0.549701009298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1962495E+00 (-0.2228354E+00)
number of electron 88.0000054 magnetization
augmentation part 1.3763298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2063
0.7829 0.7829 0.4679 0.4679 0.2978 0.2978 0.1642 0.0917 0.0720 0.0720
0.0760 0.0760 0.0561 0.0440 0.0440 0.0263 0.0211 0.0398 0.0398
free energy = -0.558459949382E+02 energy without entropy= -0.545687648221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4406725E+00 (-0.1413510E+00)
number of electron 88.0000077 magnetization
augmentation part 1.8133607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2081
0.7719 0.7719 0.5068 0.5068 0.2815 0.2815 0.2389 0.1244 0.1244 0.0866
0.0713 0.0713 0.0577 0.0577 0.0441 0.0441 0.0263 0.0211 0.0394 0.0348
free energy = -0.554053224255E+02 energy without entropy= -0.541895938060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2450116E+00 (-0.1771333E+00)
number of electron 88.0000039 magnetization
augmentation part 0.9673745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2239
0.8860 0.8860 0.5742 0.5742 0.3325 0.2847 0.2847 0.1299 0.1299 0.0889
0.0713 0.0713 0.0644 0.0599 0.0544 0.0441 0.0441 0.0263 0.0211 0.0393
0.0351
free energy = -0.556503340077E+02 energy without entropy= -0.543214446927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8187946E-01 (-0.1242575E+00)
number of electron 88.0000047 magnetization
augmentation part 1.0186426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2411
1.1039 1.1039 0.5809 0.5809 0.3563 0.3055 0.3055 0.1559 0.1008 0.1008
0.0887 0.0714 0.0714 0.0595 0.0595 0.0441 0.0441 0.0490 0.0263 0.0211
0.0394 0.0347
free energy = -0.557322134677E+02 energy without entropy= -0.545956473106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5538120E-01 (-0.2382208E+00)
number of electron 88.0000044 magnetization
augmentation part 1.0706048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
1.2529 1.2529 0.5720 0.5720 0.3383 0.3258 0.3258 0.1777 0.1120 0.1120
0.0923 0.0714 0.0714 0.0665 0.0562 0.0562 0.0441 0.0441 0.0263 0.0211
0.0393 0.0393 0.0347
free energy = -0.557875946712E+02 energy without entropy= -0.546027180123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3921726E+00 (-0.1078486E+00)
number of electron 88.0000061 magnetization
augmentation part 1.6060199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
1.3655 1.3655 0.5575 0.5575 0.3503 0.3503 0.2702 0.1969 0.1969 0.1136
0.1136 0.0911 0.0714 0.0714 0.0708 0.0562 0.0562 0.0441 0.0441 0.0211
0.0263 0.0394 0.0440 0.0346
free energy = -0.553954220513E+02 energy without entropy= -0.542183853246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5737756E-01 (-0.1520773E+00)
number of electron 88.0000073 magnetization
augmentation part 1.9904886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2622
1.4448 1.4448 0.5485 0.5485 0.4104 0.4104 0.2993 0.2993 0.1922 0.1090
0.1090 0.0953 0.0714 0.0714 0.0735 0.0610 0.0563 0.0563 0.0441 0.0441
0.0211 0.0263 0.0394 0.0433 0.0346
free energy = -0.554527996095E+02 energy without entropy= -0.543630117546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 27) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1818766E+00 (-0.1124708E+00)
number of electron 88.0000096 magnetization
augmentation part 2.4767588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2599
1.4596 1.4596 0.5476 0.5476 0.4467 0.4467 0.2981 0.2981 0.1857 0.1312
0.1098 0.1098 0.0714 0.0714 0.0769 0.0658 0.0658 0.0563 0.0563 0.0211
0.0263 0.0441 0.0441 0.0394 0.0438 0.0346
free energy = -0.556346761753E+02 energy without entropy= -0.547213107068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4317043E-01 (-0.2499836E-01)
number of electron 88.0000098 magnetization
augmentation part 2.5488495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2720
1.5358 1.5358 0.5628 0.5628 0.5318 0.5318 0.3019 0.3019 0.2217 0.2217
0.1214 0.1214 0.0714 0.0714 0.0795 0.0795 0.0676 0.0585 0.0561 0.0561
0.0211 0.0263 0.0441 0.0441 0.0394 0.0436 0.0346
free energy = -0.556778466006E+02 energy without entropy= -0.548375706869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1483975E+00 (-0.2836148E-01)
number of electron 88.0000088 magnetization
augmentation part 2.2844439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
1.6166 1.6166 0.5748 0.5748 0.5908 0.5908 0.3108 0.3108 0.2305 0.2305
0.1218 0.1218 0.0932 0.0932 0.0714 0.0714 0.0738 0.0211 0.0263 0.0441
0.0441 0.0639 0.0612 0.0555 0.0555 0.0394 0.0436 0.0346
free energy = -0.555294490673E+02 energy without entropy= -0.544793588570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2730779E-02 (-0.2555880E-01)
number of electron 88.0000082 magnetization
augmentation part 2.2481020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
1.6596 1.6596 0.6584 0.6584 0.5833 0.5833 0.3239 0.3239 0.2592 0.2592
0.1822 0.1169 0.1169 0.0851 0.0714 0.0714 0.0763 0.0211 0.0263 0.0644
0.0644 0.0441 0.0441 0.0562 0.0562 0.0524 0.0394 0.0436 0.0346
free energy = -0.555321798462E+02 energy without entropy= -0.544674007531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 31) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7188172E-02 (-0.3551674E-01)
number of electron 88.0000088 magnetization
augmentation part 2.2839423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
1.6331 1.6331 0.7155 0.7155 0.5840 0.5840 0.3345 0.3345 0.2921 0.2921
0.1884 0.1160 0.1160 0.1002 0.0714 0.0714 0.0772 0.0772 0.0211 0.0263
0.0638 0.0638 0.0441 0.0441 0.0556 0.0556 0.0512 0.0394 0.0436 0.0346
free energy = -0.555249916746E+02 energy without entropy= -0.544955983913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8662222E-01 (-0.2546373E-01)
number of electron 88.0000089 magnetization
augmentation part 2.3052981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
1.5980 1.5980 0.7786 0.7786 0.5830 0.5830 0.3393 0.3393 0.3023 0.3023
0.1830 0.1165 0.1165 0.1105 0.0904 0.0904 0.0714 0.0714 0.0747 0.0211
0.0263 0.0441 0.0441 0.0626 0.0626 0.0559 0.0559 0.0394 0.0346 0.0436
0.0507
free energy = -0.554383694559E+02 energy without entropy= -0.543969760021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3789679E-01 (-0.1394098E-01)
number of electron 88.0000091 magnetization
augmentation part 2.2941876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.6469 1.4811 0.8010 0.8010 0.5825 0.5825 0.3497 0.3497 0.2958 0.2958
0.1625 0.1491 0.1491 0.1163 0.1163 0.0888 0.0714 0.0714 0.0211 0.0263
0.0744 0.0441 0.0441 0.0634 0.0634 0.0563 0.0563 0.0346 0.0394 0.0436
0.0526 0.0499
free energy = -0.554004726632E+02 energy without entropy= -0.543354374628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4408168E-01 (-0.2616663E-02)
number of electron 88.0000089 magnetization
augmentation part 2.2464989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2706
1.5683 1.5683 0.8049 0.8049 0.5819 0.5819 0.3568 0.3568 0.2806 0.2806
0.1824 0.1824 0.1660 0.1149 0.1149 0.0921 0.0715 0.0715 0.0739 0.0680
0.0680 0.0211 0.0263 0.0619 0.0619 0.0441 0.0441 0.0558 0.0558 0.0346
0.0394 0.0436 0.0505
free energy = -0.553563909800E+02 energy without entropy= -0.542543768483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6505603E-01 (-0.5861401E-02)
number of electron 88.0000083 magnetization
augmentation part 2.1128175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
1.7003 1.4481 0.7917 0.7917 0.5808 0.5808 0.3511 0.3511 0.2958 0.2958
0.2792 0.2792 0.1860 0.1172 0.1172 0.1098 0.0714 0.0714 0.0794 0.0794
0.0211 0.0263 0.0733 0.0441 0.0441 0.0615 0.0615 0.0559 0.0559 0.0346
0.0394 0.0436 0.0516 0.0481
free energy = -0.552913349537E+02 energy without entropy= -0.540938322673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8033108E-02 (-0.2351766E-02)
number of electron 88.0000083 magnetization
augmentation part 2.1075493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
1.6849 1.4629 0.7879 0.7879 0.5808 0.5808 0.3460 0.3460 0.3109 0.3109
0.2808 0.2808 0.1862 0.1172 0.1172 0.1096 0.0714 0.0714 0.0800 0.0800
0.0211 0.0263 0.0733 0.0441 0.0441 0.0617 0.0617 0.0559 0.0559 0.0346
0.0394 0.0513 0.0436 0.0472 0.0201
free energy = -0.552993680616E+02 energy without entropy= -0.540765214208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1102955E-01 (-0.4464017E-03)
number of electron 88.0000084 magnetization
augmentation part 2.1317350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
2.0150 1.2376 0.9012 0.9012 0.7780 0.5771 0.5771 0.4133 0.4133 0.3060
0.3060 0.2685 0.2685 0.1952 0.1186 0.1186 0.1149 0.0714 0.0714 0.0805
0.0805 0.0211 0.0263 0.0722 0.0441 0.0441 0.0346 0.0394 0.0624 0.0624
0.0601 0.0557 0.0557 0.0436 0.0542 0.0494
free energy = -0.553103976133E+02 energy without entropy= -0.541028179671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 38) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8603528E-01 (-0.1106153E-01)
number of electron 88.0000078 magnetization
augmentation part 1.9949304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
2.0200 1.2358 0.9488 0.9094 0.9094 0.5775 0.5775 0.4232 0.4232 0.3087
0.3087 0.2714 0.2714 0.1956 0.1187 0.1187 0.1148 0.0714 0.0714 0.0810
0.0810 0.0211 0.0263 0.0722 0.0441 0.0441 0.0346 0.0394 0.0627 0.0627
0.0436 0.0556 0.0556 0.0580 0.0559 0.0495 0.0274
free energy = -0.553964328889E+02 energy without entropy= -0.541244610680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 39) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6519221E-03 (-0.1721880E-03)
number of electron 88.0000078 magnetization
augmentation part 1.9945123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
2.0188 1.2376 0.9491 0.9089 0.9089 0.5775 0.5775 0.4233 0.4233 0.3088
0.3088 0.2716 0.2716 0.1957 0.1187 0.1187 0.1148 0.0111 0.0714 0.0714
0.0811 0.0811 0.0211 0.0263 0.0722 0.0441 0.0441 0.0346 0.0394 0.0628
0.0628 0.0436 0.0556 0.0556 0.0575 0.0565 0.0495 0.0334
free energy = -0.553970848110E+02 energy without entropy= -0.541243514919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1199287E-02 (-0.4776485E-04)
number of electron 88.0000078 magnetization
augmentation part 1.9948225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2765
2.0549 1.2074 0.9025 0.9025 0.7967 0.5772 0.5772 0.4167 0.4167 0.3064
0.3064 0.2682 0.2682 0.1947 0.1186 0.1186 0.0760 0.0760 0.1146 0.0714
0.0714 0.0812 0.0812 0.0211 0.0263 0.0718 0.0346 0.0441 0.0441 0.0394
0.0630 0.0630 0.0581 0.0581 0.0555 0.0555 0.0436 0.0505 0.0482
free energy = -0.553958855245E+02 energy without entropy= -0.541232141301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3748000E-02 (-0.6370929E-03)
number of electron 88.0000080 magnetization
augmentation part 2.0385882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2757
2.0620 1.2019 0.9005 0.9005 0.8367 0.5763 0.5763 0.4148 0.4148 0.3037
0.3037 0.2633 0.2633 0.1924 0.1044 0.1340 0.1340 0.1183 0.1183 0.1134
0.0714 0.0714 0.0816 0.0816 0.0211 0.0263 0.0700 0.0669 0.0669 0.0441
0.0441 0.0346 0.0394 0.0599 0.0599 0.0557 0.0557 0.0436 0.0526 0.0492
free energy = -0.553996335244E+02 energy without entropy= -0.541477581592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 42) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2304526E-01 (-0.2815129E-03)
number of electron 88.0000081 magnetization
augmentation part 2.0632323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2811
2.0978 1.1779 1.0423 0.9035 0.9035 0.5742 0.5742 0.4258 0.4258 0.3170
0.3170 0.2488 0.2488 0.2204 0.2204 0.1403 0.1846 0.1183 0.1183 0.1119
0.0714 0.0714 0.0823 0.0823 0.0211 0.0263 0.0346 0.0441 0.0441 0.0706
0.0394 0.0650 0.0650 0.0436 0.0612 0.0612 0.0558 0.0558 0.0493 0.0543
0.0543
free energy = -0.554226787883E+02 energy without entropy= -0.541917623389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 43) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5737119E-01 (-0.1042951E-02)
number of electron 88.0000083 magnetization
augmentation part 2.1219761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
2.0621 1.2059 0.8807 0.8807 0.7448 0.7448 0.5772 0.5772 0.3934 0.3934
0.3106 0.3106 0.2864 0.2864 0.2098 0.2098 0.1551 0.1272 0.1194 0.1194
0.1020 0.0714 0.0714 0.0817 0.0817 0.0211 0.0263 0.0712 0.0712 0.0441
0.0441 0.0346 0.0394 0.0678 0.0436 0.0603 0.0603 0.0557 0.0557 0.0556
0.0532 0.0492
free energy = -0.554800499744E+02 energy without entropy= -0.543033776810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1526812E+00 (-0.5517375E-02)
number of electron 88.0000082 magnetization
augmentation part 2.0907558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3254
2.1531 1.5659 1.5659 1.1337 0.8927 0.8927 0.5801 0.5801 0.3957 0.3957
0.3620 0.3620 0.3186 0.3186 0.2592 0.2592 0.1526 0.1954 0.1194 0.1194
0.1184 0.0914 0.0714 0.0714 0.0211 0.0263 0.0794 0.0794 0.0743 0.0743
0.0441 0.0441 0.0346 0.0394 0.0671 0.0436 0.0602 0.0602 0.0557 0.0557
0.0556 0.0530 0.0492
free energy = -0.553273688116E+02 energy without entropy= -0.540652964450E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 45) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8747149E-01 (-0.1569652E-01)
number of electron 88.0000080 magnetization
augmentation part 1.9969206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.3594 1.5789 1.5789 1.0367 0.9107 0.9107 0.5798 0.5798 0.4663 0.4663
0.3455 0.3455 0.3125 0.3125 0.2899 0.2899 0.2474 0.1527 0.1968 0.1195
0.1195 0.1186 0.0919 0.0714 0.0714 0.0211 0.0263 0.0796 0.0796 0.0741
0.0741 0.0441 0.0441 0.0346 0.0394 0.0671 0.0436 0.0602 0.0602 0.0557
0.0557 0.0556 0.0530 0.0492
free energy = -0.552398973240E+02 energy without entropy= -0.538730826766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 46) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1288061E-01 (-0.7085951E-02)
number of electron 88.0000071 magnetization
augmentation part 1.8177040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
2.3865 1.4061 1.4061 0.8448 0.8448 0.6266 0.6266 0.5234 0.5234 0.4426
0.3289 0.3019 0.3019 0.1690 0.2471 0.1607 0.1185 0.1169 0.0141 0.0176
0.0176 0.0799 0.0799 0.0282 0.0282 0.0761 0.0407 0.0407 0.0384 0.0403
0.0535 0.0535 0.0653 0.0653 0.0641 0.0608 0.0476 0.0560 0.0541 0.0507
free energy = -0.552270167118E+02 energy without entropy= -0.537807331484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6012292E-02 (-0.6179255E-02)
number of electron 88.0000075 magnetization
augmentation part 1.8791793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
2.4474 1.0548 1.0548 1.0178 1.0178 0.6169 0.6169 0.5403 0.5403 0.5325
0.3757 0.3757 0.3074 0.3074 0.1759 0.2236 0.1566 0.1198 0.1152 0.0146
0.0174 0.0174 0.0816 0.0816 0.0281 0.0281 0.0763 0.0382 0.0382 0.0529
0.0529 0.0390 0.0441 0.0650 0.0650 0.0618 0.0618 0.0502 0.0502 0.0541
0.0560
free energy = -0.552210044196E+02 energy without entropy= -0.538014989144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 48) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1083481E-01 (-0.7693972E-02)
number of electron 88.0000072 magnetization
augmentation part 1.8057685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3135
2.4445 1.1257 1.1257 1.0821 1.0821 0.6312 0.6312 0.6245 0.5488 0.5488
0.3683 0.3683 0.3275 0.3275 0.1740 0.1600 0.1600 0.1555 0.0387 0.1157
0.1050 0.0881 0.0147 0.0175 0.0175 0.0769 0.0655 0.0655 0.0235 0.0342
0.0342 0.0297 0.0411 0.0671 0.0647 0.0613 0.0483 0.0529 0.0529 0.0531
0.0573 0.0559
free energy = -0.552318392250E+02 energy without entropy= -0.537625979893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6227043E-03 (-0.1738635E-02)
number of electron 88.0000072 magnetization
augmentation part 1.8059364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3226
2.4412 1.1858 1.1858 1.1373 1.1373 0.6338 0.6338 0.3612 0.6204 0.5462
0.5462 0.1969 0.3669 0.3669 0.2848 0.2848 0.2568 0.2568 0.1557 0.1142
0.1142 0.0126 0.0170 0.0170 0.0791 0.0791 0.0276 0.0276 0.0376 0.0376
0.0313 0.0734 0.0398 0.0548 0.0548 0.0623 0.0623 0.0635 0.0613 0.0561
0.0533 0.0481 0.0493
free energy = -0.552312165207E+02 energy without entropy= -0.537596349527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1813821E-02 (-0.1237427E-02)
number of electron 88.0000072 magnetization
augmentation part 1.7966599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
2.4412 1.1833 1.1833 1.1458 1.1458 0.6310 0.6310 0.4320 0.6176 0.5428
0.5428 0.3655 0.3655 0.1911 0.3037 0.3037 0.2035 0.2035 0.1420 0.1420
0.1288 0.1132 0.0116 0.0116 0.0153 0.0153 0.0289 0.0289 0.0365 0.0365
0.0760 0.0760 0.0732 0.0645 0.0645 0.0432 0.0517 0.0517 0.0632 0.0608
0.0491 0.0529 0.0529 0.0563
free energy = -0.552330303417E+02 energy without entropy= -0.537555026361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 51) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8333860E-03 (-0.7116532E-03)
number of electron 88.0000072 magnetization
augmentation part 1.7934724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2671
2.1786 0.8974 0.8974 0.6652 0.6652 0.7066 0.7066 0.4148 0.4148 0.2389
0.3797 0.2891 0.2891 0.2543 0.1486 0.1486 0.1533 0.1292 0.1146 0.0638
0.0638 0.0123 0.0123 0.0776 0.0776 0.0184 0.0271 0.0271 0.0265 0.0729
0.0357 0.0357 0.0406 0.0499 0.0618 0.0612 0.0574 0.0574 0.0546 0.0585
free energy = -0.552321969558E+02 energy without entropy= -0.537508569949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 52) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1093445E-01 (-0.2291960E-02)
number of electron 88.0000075 magnetization
augmentation part 1.8721499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
2.3877 0.8539 0.8539 0.8757 0.8757 0.7545 0.7545 0.4462 0.4462 0.2350
0.3497 0.3497 0.2895 0.2895 0.2338 0.1616 0.1616 0.1528 0.1162 0.1162
0.0570 0.0570 0.0740 0.0740 0.0112 0.0174 0.0199 0.0199 0.0269 0.0269
0.0729 0.0351 0.0351 0.0407 0.0668 0.0647 0.0612 0.0577 0.0557 0.0557
0.0531
free energy = -0.552212625014E+02 energy without entropy= -0.537855289579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 53) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3764493E-03 (-0.6229082E-03)
number of electron 88.0000075 magnetization
augmentation part 1.8732253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
2.4260 1.2165 1.0143 1.0143 0.7523 0.7523 0.7328 0.4376 0.4376 0.2215
0.3992 0.3992 0.4061 0.2796 0.2796 0.2018 0.1311 0.1311 0.1396 0.1396
0.1137 0.0632 0.0632 0.0118 0.0232 0.0232 0.0183 0.0233 0.0233 0.0764
0.0764 0.0367 0.0367 0.0396 0.0730 0.0506 0.0647 0.0638 0.0597 0.0572
0.0572 0.0547
free energy = -0.552208860521E+02 energy without entropy= -0.537904818623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 54) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4582110E-03 (-0.5772075E-03)
number of electron 88.0000075 magnetization
augmentation part 1.8717977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
2.4510 1.3489 1.3489 1.2473 0.7616 0.6960 0.6960 0.4931 0.4931 0.2553
0.4278 0.3932 0.3932 0.3649 0.2623 0.2623 0.1656 0.1656 0.1883 0.1324
0.1086 0.1086 0.0779 0.0779 0.0124 0.0178 0.0224 0.0224 0.0250 0.0250
0.0434 0.0434 0.0363 0.0363 0.0721 0.0414 0.0678 0.0644 0.0509 0.0609
0.0546 0.0569 0.0569
free energy = -0.552204278411E+02 energy without entropy= -0.537952326532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 55) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1253263E-02 (-0.8182144E-03)
number of electron 88.0000076 magnetization
augmentation part 1.8893195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
2.4920 1.3701 1.3701 0.9652 0.9652 0.7619 0.7619 0.6034 0.6034 0.2434
0.4309 0.4309 0.3131 0.3131 0.3488 0.3488 0.3674 0.1558 0.1558 0.2144
0.1099 0.1099 0.1133 0.0522 0.0522 0.0828 0.0111 0.0244 0.0244 0.0179
0.0204 0.0204 0.0747 0.0367 0.0367 0.0401 0.0678 0.0654 0.0583 0.0583
0.0541 0.0541 0.0542 0.0564
free energy = -0.552191745777E+02 energy without entropy= -0.538069245283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 56) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1033709E-03 (-0.3357512E-03)
number of electron 88.0000075 magnetization
augmentation part 1.8699156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3022
2.2383 1.2250 0.9553 0.9553 0.8321 0.7613 0.7613 0.5557 0.4408 0.4408
0.4131 0.3726 0.3726 0.1813 0.1813 0.1126 0.1126 0.1190 0.1137 0.0379
0.0379 0.0129 0.0129 0.0146 0.0182 0.0349 0.0349 0.0274 0.0323 0.0750
0.0750 0.0735 0.0676 0.0676 0.0425 0.0587 0.0577 0.0547 0.0547 0.0525
free energy = -0.552190712069E+02 energy without entropy= -0.538036016037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 57) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2775500E-03 (-0.4534410E-03)
number of electron 88.0000075 magnetization
augmentation part 1.8812078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3239
2.2189 1.0038 1.0038 0.8669 0.8669 0.9639 0.9639 0.9779 0.8198 0.4166
0.4166 0.4115 0.1924 0.3118 0.1689 0.1689 0.1598 0.1598 0.1196 0.1115
0.0957 0.0496 0.0496 0.0105 0.0105 0.0240 0.0240 0.0151 0.0187 0.0187
0.0354 0.0724 0.0724 0.0716 0.0421 0.0657 0.0589 0.0589 0.0548 0.0548
0.0525
free energy = -0.552193487569E+02 energy without entropy= -0.538127872233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 58) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1491520E-02 (-0.2236031E-03)
number of electron 88.0000075 magnetization
augmentation part 1.8672323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
2.2386 1.4497 1.4497 1.0938 1.0938 0.8783 0.8614 0.8614 0.5129 0.2756
0.4229 0.3275 0.3275 0.3265 0.3265 0.1983 0.1983 0.1434 0.0581 0.0581
0.1131 0.1004 0.1004 0.1014 0.0105 0.0105 0.0146 0.0178 0.0267 0.0267
0.0228 0.0726 0.0726 0.0351 0.0398 0.0655 0.0526 0.0526 0.0595 0.0595
0.0606 0.0545
free energy = -0.552208402768E+02 energy without entropy= -0.537993216785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 59) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5655418E-03 (-0.7291236E-04)
number of electron 88.0000075 magnetization
augmentation part 1.8648898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3523
2.2278 1.6228 1.3954 1.3954 1.0756 0.8172 0.8172 0.4349 0.6187 0.6187
0.5711 0.4138 0.3316 0.3316 0.3198 0.3198 0.1991 0.1991 0.1862 0.1086
0.1086 0.0915 0.0915 0.0865 0.0107 0.0107 0.0114 0.0218 0.0218 0.0180
0.0226 0.0479 0.0479 0.0356 0.0356 0.0723 0.0723 0.0669 0.0472 0.0534
0.0571 0.0571 0.0576
free energy = -0.552214058186E+02 energy without entropy= -0.537993102671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 60) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1829935E-03 (-0.3681566E-04)
number of electron 88.0000075 magnetization
augmentation part 1.8688949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3714
2.4027 2.2040 1.3865 1.3865 1.0751 0.7985 0.7985 0.7629 0.7629 0.2374
0.4744 0.4168 0.4168 0.4136 0.3193 0.3193 0.2966 0.2001 0.2001 0.1548
0.1422 0.1271 0.1017 0.0512 0.0512 0.0844 0.0106 0.0113 0.0159 0.0176
0.0222 0.0272 0.0272 0.0351 0.0394 0.0716 0.0716 0.0670 0.0608 0.0608
0.0536 0.0536 0.0581 0.0554
free energy = -0.552215888120E+02 energy without entropy= -0.538029978101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 61) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6817326E-03 (-0.3819700E-04)
number of electron 88.0000075 magnetization
augmentation part 1.8739202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
2.0342 1.3302 0.7050 0.8828 0.8828 0.8793 0.8793 0.6714 0.4150 0.4150
0.4530 0.4530 0.4396 0.2656 0.1964 0.1720 0.1720 0.1713 0.1134 0.1134
0.0828 0.0228 0.0228 0.0027 0.0530 0.0530 0.0714 0.0130 0.0130 0.0184
0.0316 0.0316 0.0376 0.0376 0.0382 0.0652 0.0614 0.0532 0.0581 0.0561
free energy = -0.552222705447E+02 energy without entropy= -0.538080728249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 62) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6347650E-03 (-0.3373322E-04)
number of electron 88.0000075 magnetization
augmentation part 1.8778273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3435
2.4542 1.8722 1.0255 0.9593 0.6961 0.6961 0.7962 0.7962 0.7213 0.7213
0.4393 0.4151 0.4151 0.2691 0.2323 0.1551 0.1551 0.1726 0.1145 0.1145
0.0284 0.0284 0.0007 0.0838 0.0113 0.0131 0.0176 0.0287 0.0287 0.0310
0.0380 0.0380 0.0361 0.0685 0.0685 0.0693 0.0498 0.0509 0.0596 0.0582
0.0556
free energy = -0.552216357797E+02 energy without entropy= -0.538115777920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 63) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1055453E-02 (-0.2688376E-04)
number of electron 88.0000075 magnetization
augmentation part 1.8719542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3422
2.2303 1.0387 1.4945 0.8510 0.8510 1.0168 1.0168 0.7172 0.7172 0.7039
0.5525 0.3788 0.3788 0.3828 0.2815 0.2815 0.1458 0.1458 0.1176 0.1176
0.0220 0.0220 0.0895 0.0895 0.0014 0.0814 0.0107 0.0144 0.0182 0.0295
0.0295 0.0318 0.0356 0.0356 0.0380 0.0684 0.0643 0.0463 0.0523 0.0568
0.0568 0.0576
free energy = -0.552205803268E+02 energy without entropy= -0.538060961480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 64) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2513052E-03 (-0.1550493E-05)
number of electron 88.0000075 magnetization
augmentation part 1.8711383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3463
2.2164 1.2792 1.3704 1.0803 1.0803 0.9011 0.9011 0.7508 0.7508 0.7137
0.5005 0.3958 0.3958 0.3639 0.1724 0.2470 0.2470 0.1639 0.1639 0.0375
0.1175 0.1175 0.0838 0.0805 0.0805 0.0070 0.0113 0.0113 0.0312 0.0312
0.0159 0.0176 0.0702 0.0356 0.0356 0.0366 0.0378 0.0622 0.0566 0.0566
0.0570 0.0535 0.0524
free energy = -0.552208316320E+02 energy without entropy= -0.538057726153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 65) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.8213412E-04 (-0.3861297E-06)
number of electron 88.0000075 magnetization
augmentation part 1.8716091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3520
2.2056 1.3697 0.8666 0.8666 0.9708 0.9708 1.0344 1.0344 0.8385 0.8385
0.6172 0.5399 0.3958 0.3958 0.3793 0.2584 0.2584 0.1799 0.1799 0.0429
0.1291 0.1140 0.1140 0.0049 0.0811 0.0811 0.0094 0.0094 0.0145 0.0321
0.0321 0.0178 0.0310 0.0310 0.0366 0.0378 0.0703 0.0623 0.0599 0.0599
0.0500 0.0524 0.0579 0.0571
free energy = -0.552207494979E+02 energy without entropy= -0.538059493262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.4951649E-05 ( 0.3379653E-07)
number of electron 88.0000075 magnetization
augmentation part 1.8716091 magnetization
free energy = -0.552207445462E+02 energy without entropy= -0.538059862298E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1167 2 -94.7654 3 -62.8175 4 -62.1548 5 -62.9875
6 -62.4015 7 -62.0429 8 -62.2397 9 -62.1342 10 -60.3204
11 -80.1716 12 -80.0321 13 -79.9153 14 -79.9627 15 -43.1968
16 -41.8587 17 -41.4892 18 -41.4480 19 -43.4165 20 -42.3590
21 -41.6794 22 -42.3071 23 -43.3226 24 -41.7849 25 -43.4194
26 -42.0413 27 -43.5949 28 -41.6249 29 -41.4628 30 -41.5842
31 -41.4490 32 -41.6023 33 -41.4584 34 -41.5811 35 -41.7848
36 -43.3153 37 -43.6475 38 -43.1264
E-fermi : -5.7863 XC(G=0): -2.0742 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7677 2.00000
2 -20.6669 2.00000
3 -20.6507 2.00000
4 -20.6434 2.00000
5 -16.3812 2.00000
6 -16.2375 2.00000
7 -16.1992 2.00000
8 -15.5386 2.00000
9 -15.3296 2.00000
10 -15.1396 2.00000
11 -14.9903 2.00000
12 -14.2342 2.00000
13 -12.7872 2.00000
14 -12.7296 2.00000
15 -11.3917 2.00000
16 -9.6155 2.00000
17 -8.0734 2.00000
18 -8.0603 2.00000
19 -8.0564 2.00000
20 -8.0471 2.00000
21 -7.9968 2.00000
22 -6.8461 2.00000
23 -6.1026 2.04788
24 -5.9816 2.04500
25 -5.9391 1.96051
26 -5.9336 1.94381
27 -5.9094 1.85346
28 -5.8933 1.77713
29 -5.8908 1.76437
30 -5.8765 1.68394
31 -5.8637 1.60381
32 -5.8615 1.58938
33 -5.8521 1.52452
34 -5.8448 1.47217
35 -5.8436 1.46328
36 -5.8398 1.43519
37 -5.8342 1.39266
38 -5.8331 1.38420
39 -5.8302 1.36123
40 -5.8144 1.23505
41 -5.8131 1.22409
42 -5.7992 1.10883
43 -5.7938 1.06293
44 -5.7865 1.00149
45 -5.7850 0.98880
46 -5.7820 0.96305
47 -5.7793 0.94055
48 -5.7465 0.67030
49 -5.7450 0.65858
50 -5.7426 0.63987
51 -5.7348 0.57927
52 -5.7268 0.52045
53 -5.7219 0.48506
54 -5.7147 0.43447
55 -5.7134 0.42620
56 -5.7114 0.41241
57 -5.7085 0.39325
58 -5.7075 0.38692
59 -5.7049 0.37002
60 -5.6990 0.33323
61 -5.6884 0.27121
62 -5.6784 0.21808
63 -5.6705 0.17893
64 -5.6633 0.14658
65 -5.6488 0.08887
66 -5.5943 -0.04102
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.987 27.896 0.000 0.000 0.000 0.001 0.000 0.000
27.896 38.938 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.326 0.001 0.002
0.000 0.000 0.001 8.209 -0.000 0.001 15.329 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.484 0.200 -0.026 0.000 0.004 0.004 0.002 -0.000
0.200 0.028 0.008 -0.005 -0.003 0.001 -0.000 -0.000
-0.026 0.008 0.472 -0.019 -0.034 0.030 -0.001 -0.001
0.000 -0.005 -0.019 0.404 -0.003 -0.001 0.027 -0.001
0.004 -0.003 -0.034 -0.003 0.503 -0.001 -0.001 0.033
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.002 -0.000 -0.001 0.027 -0.001 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.001 0.033 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -216.82675 -261.77030 -113.44700 -106.42595 -73.56895 -11.46688
Hartree 751.68929 736.97004 787.32915 -63.95149 -44.96546 -16.19264
E(xc) -294.93997 -295.32747 -294.36918 -0.53064 -0.13685 0.23839
Local -1404.60229 -1341.89826 -1560.82034 169.07235 122.90775 19.09730
n-local -18.69066 -11.93886 -17.37955 2.78460 1.56177 -3.52232
augment 11.25610 11.70654 11.33409 0.17147 -0.06730 0.59505
Kinetic 1152.58517 1143.77585 1161.65206 0.98116 -5.71835 11.40755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6228158 -12.5761573 -19.7944714 2.1015046 0.0126060 0.1564578
in kB -4.4093266 -4.0705524 -6.4069199 0.6801986 0.0040802 0.0506410
external PRESSURE = -4.9622663 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.265E+01 -.627E+00 0.832E+01 -.276E+01 0.381E+00 -.836E+01 0.520E-01 0.282E+00 0.159E+00 0.680E-01 0.477E-01 -.751E-01
0.603E+01 -.906E+01 0.711E+02 -.595E+01 0.866E+01 -.683E+02 0.186E+00 0.297E+00 -.199E+01 -.201E+00 -.134E+00 0.756E+00
-.431E+01 0.310E+02 0.126E+01 0.453E+01 -.347E+02 -.109E+01 -.562E+00 0.440E+01 -.179E+00 0.187E+00 0.561E-01 -.139E-01
0.169E+02 -.171E+02 0.119E+02 -.264E+02 0.296E+02 -.171E+02 0.101E+02 -.132E+02 0.572E+01 -.130E+00 0.112E+00 -.305E+00
-.475E+01 -.227E+01 0.683E+01 0.530E+01 0.138E+01 -.709E+01 -.133E+00 0.887E+00 0.812E+00 -.452E+00 0.282E+00 -.247E+00
0.130E+02 -.859E+00 0.841E+01 -.183E+02 0.234E+01 -.199E+02 0.737E+01 -.156E+01 0.144E+02 -.595E+00 -.333E+00 0.109E+00
0.144E+02 -.179E+02 0.186E+02 -.262E+02 0.269E+02 -.289E+02 0.113E+02 -.877E+01 0.982E+01 0.211E+00 0.299E-01 0.679E-01
0.346E+01 0.191E+01 0.198E+02 -.262E+01 -.562E+01 -.332E+02 -.753E+00 0.446E+01 0.159E+02 -.200E+00 -.495E-01 0.346E-01
-.191E+02 0.592E+01 -.152E+01 0.336E+02 -.817E+01 -.715E+01 -.152E+02 0.234E+01 0.893E+01 0.156E+00 0.253E-01 0.343E-01
0.854E+01 0.106E+02 -.561E+02 -.849E+01 -.116E+02 0.619E+02 0.302E+00 0.131E+01 -.748E+01 -.219E+00 0.640E-02 0.105E+00
-.291E+02 -.419E+01 0.205E+02 0.314E+02 0.274E+01 -.221E+02 -.403E+01 0.189E+01 0.305E+01 0.330E+00 0.497E-01 -.310E+00
-.672E+01 0.352E+02 -.168E+02 0.667E+01 -.352E+02 0.167E+02 -.239E+00 0.243E+00 0.966E-01 0.283E+00 -.120E+00 -.235E-01
0.626E+01 -.660E+01 -.757E+00 -.642E+01 0.702E+01 0.158E+01 -.319E+00 -.559E+00 -.964E+00 0.267E+00 0.889E-01 0.149E-01
0.301E+00 -.156E+02 -.146E+02 -.446E+00 0.157E+02 0.140E+02 0.560E-01 0.331E-01 0.515E+00 0.123E+00 -.446E-01 0.664E-01
0.315E+02 -.353E+01 -.211E+02 -.351E+02 0.408E+01 0.232E+02 0.420E+01 -.681E+00 -.248E+01 -.475E-01 0.245E-01 0.537E-01
-.124E+01 -.289E+01 -.389E+00 0.115E+01 0.280E+01 0.401E+00 0.126E-02 0.269E-01 -.329E-02 0.475E-01 -.224E-01 0.228E-01
0.181E+01 0.223E+01 -.406E+00 -.184E+01 -.226E+01 0.388E+00 0.520E-02 0.771E-02 0.224E-01 -.169E-01 0.139E-01 0.211E-01
0.123E+01 -.202E+01 -.409E+01 -.119E+01 0.173E+01 0.381E+01 0.160E-01 -.233E-01 -.522E-01 -.115E+00 0.505E-01 -.147E-01
0.190E+02 -.143E+02 -.355E+01 -.216E+02 0.153E+02 0.433E+01 0.334E+01 -.213E+01 -.940E+00 -.540E-01 0.302E+00 -.160E-02
0.690E+01 -.737E+01 -.987E+01 -.607E+01 0.704E+01 0.883E+01 0.493E-01 0.421E-01 -.175E+00 0.549E-01 0.206E-01 -.423E-01
-.161E+01 -.465E+01 -.244E+01 0.159E+01 0.460E+01 0.249E+01 -.109E-01 0.123E-01 -.687E-02 0.182E-01 0.194E-01 -.510E-01
0.284E+01 -.867E+01 -.301E+02 -.281E+01 0.894E+01 0.308E+02 0.127E+00 -.949E+00 -.339E+01 -.824E-01 -.313E-01 0.332E-01
-.150E+02 -.413E+01 0.591E+01 0.178E+02 0.223E+01 -.661E+01 -.343E+01 0.146E+01 0.899E+00 0.368E-01 0.433E+00 -.248E-01
0.691E+01 0.166E+01 -.184E+01 -.656E+01 -.162E+01 0.178E+01 -.241E-01 -.124E-01 -.187E-01 -.506E-01 0.323E-02 0.143E-01
-.247E+02 0.182E+02 -.212E+02 0.288E+02 -.215E+02 0.248E+02 -.344E+01 0.284E+01 -.313E+01 -.277E+00 0.265E+00 -.272E+00
-.135E+02 0.236E+01 -.296E+02 0.133E+02 -.218E+01 0.289E+02 -.149E+01 0.328E+00 -.278E+01 0.182E+00 -.145E+00 0.616E+00
0.162E+02 0.162E+01 0.740E+01 -.200E+02 -.197E+01 -.735E+01 0.428E+01 0.415E+00 -.486E-01 0.890E-01 0.507E-01 0.137E-02
0.999E+00 -.101E+00 0.175E+01 -.103E+01 0.107E+00 -.176E+01 0.727E-02 -.405E-03 0.576E-02 0.512E-01 -.535E-01 0.493E-01
0.145E+01 -.201E+00 0.156E+01 -.140E+01 0.190E+00 -.161E+01 0.714E-02 0.119E-01 0.110E-01 -.366E-01 0.325E-01 0.607E-01
-.158E+00 -.131E+01 -.168E+01 0.189E+00 0.124E+01 0.164E+01 0.166E-01 0.158E-01 -.262E-01 -.673E-01 0.313E-01 0.517E-01
0.323E+01 0.327E+00 -.107E+01 -.299E+01 -.210E+00 0.976E+00 0.351E-01 0.169E-01 -.208E-01 -.136E+00 -.747E-01 0.229E-01
-.258E+01 -.580E+00 0.317E+01 0.262E+01 0.357E+00 -.285E+01 -.209E-02 -.229E-01 0.275E-01 0.592E-01 -.328E-01 -.773E-01
-.639E+00 0.484E+00 0.390E+01 0.717E+00 -.497E+00 -.383E+01 -.997E-02 0.991E-02 0.291E-01 -.462E-01 0.411E-02 0.550E-02
0.129E+01 -.253E+01 -.948E+00 -.122E+01 0.255E+01 0.936E+00 -.183E-02 -.404E-02 -.515E-02 -.673E-01 -.234E-01 0.792E-02
-.189E+01 -.411E+01 0.198E+01 0.164E+01 0.435E+01 -.213E+01 -.269E-01 0.179E-01 -.672E-01 0.965E-01 -.692E-01 0.296E-02
-.327E+01 -.414E+01 -.101E+02 0.355E+01 0.386E+01 0.104E+02 0.221E-01 -.559E-01 -.467E+00 0.546E-01 0.436E-01 -.354E-01
-.196E+02 -.345E+01 0.110E+02 0.231E+02 0.371E+01 -.112E+02 -.422E+01 -.375E+00 0.642E+00 0.636E-01 0.495E-01 0.439E-02
-.211E+02 0.293E+02 -.113E+02 0.234E+02 -.323E+02 0.127E+02 -.282E+01 0.369E+01 -.163E+01 0.901E-01 -.147E+00 0.306E-01
-----------------------------------------------------------------------------------------------
-.451E+01 0.257E+01 -.359E+02 0.178E-13 -.213E-13 0.462E-13 0.484E+01 -.329E+01 0.352E+02 -.324E+00 0.762E+00 0.692E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013103 0.082858 0.048678
20.23265 2.63707 6.39433 0.068363 -0.239514 1.571184
8.39842 2.29186 10.68536 -0.156520 0.786674 -0.017777
21.91499 7.84285 1.23136 0.444059 -0.556781 0.257098
2.69238 15.81588 7.80305 -0.034730 0.281127 0.303747
3.10225 12.09260 10.30716 1.531394 -0.417435 3.012224
15.06828 11.69806 9.28144 -0.376948 0.270377 -0.374247
0.63830 9.77961 5.54907 -0.118677 0.693401 2.588826
11.66892 4.84706 3.08700 -0.491685 0.108643 0.290612
20.19950 2.34937 8.22325 0.131189 0.260395 -1.580947
16.34351 5.19060 12.69159 -1.315053 0.487470 1.116103
14.81648 2.47593 0.40558 -0.005944 0.095577 -0.032084
8.66425 8.11080 12.88270 -0.212998 -0.047577 -0.129795
8.46431 10.33119 17.39668 0.033177 0.053792 0.028199
10.67799 5.00711 3.67727 0.493739 -0.102335 -0.322298
9.96964 13.88472 1.06351 -0.035812 -0.087777 0.031054
6.06220 3.79495 2.14879 -0.043665 -0.014588 0.024223
3.38157 3.08925 10.60143 -0.060687 -0.267518 -0.355265
7.75295 4.48054 10.79662 0.719589 -0.800227 -0.154089
14.63585 5.80210 14.19941 0.930535 -0.268098 -1.258227
16.70635 9.50635 14.68751 -0.015356 -0.027349 -0.013061
0.59420 10.12987 6.79551 0.075271 -0.715698 -2.575651
8.44043 4.06764 10.61256 -0.594526 -0.002163 0.175582
5.13310 7.65276 13.58763 0.273518 0.032320 -0.060479
15.78181 11.11029 9.93131 0.360780 -0.211293 0.275022
3.73288 11.95763 11.48408 -1.566443 0.371173 -2.919707
11.84915 7.16820 11.61825 0.552793 0.113315 0.003562
15.08506 15.10210 6.73785 0.022024 -0.049158 0.042530
17.90655 8.92593 6.55050 0.013777 0.032060 0.020161
-0.03882 6.32999 9.41804 -0.019996 -0.020306 -0.013829
0.38083 9.61701 11.98386 0.136567 0.058315 -0.096666
6.85649 13.68023 8.66992 0.102788 -0.280056 0.276634
2.30499 2.10713 3.61014 0.020965 0.000206 0.098189
2.26143 12.66687 0.62809 -0.004772 -0.010994 -0.010194
8.20454 11.26367 10.57288 -0.180450 0.188308 -0.220855
12.65139 7.28158 13.00134 0.361626 -0.293214 -0.178346
12.65339 7.24569 11.58539 -0.622568 -0.070597 0.423527
0.58336 6.96768 1.61828 -0.428426 0.566669 -0.273635
-----------------------------------------------------------------------------------
total drift: 0.007871 0.039405 0.034281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.2207445462 eV
energy without entropy= -53.8059862298 energy(sigma->0) = -54.74915844
d Force =-0.5493436E+00[-0.288E+01, 0.178E+01] d Energy =-0.1118243E+01 0.569E+00
d Force = 0.6349318E+02[ 0.523E+02, 0.747E+02] d Ewald = 0.6251302E+02 0.980E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.263E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 68.2408
eigenvalue spectrum of G is461.4856 73.1307 73.1307 1.8052 1.8052 0.5099 0.4010 0.4257 1.4732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.7052491E+00 (-0.6949903E+02)
number of electron 88.0000016 magnetization
augmentation part 1.3797636 magnetization
free energy = -0.545155004093E+02 energy without entropy= -0.535043933180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1064103E+03 (-0.3856648E+02)
number of electron 88.0000008 magnetization
augmentation part 2.4742219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
0.3117
free energy = -0.160925769970E+03 energy without entropy= -0.160944283616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6351838E+02 (-0.6396533E+01)
number of electron 87.9999982 magnetization
augmentation part 3.3792564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2534
0.2534 0.2534
free energy = -0.974073918258E+02 energy without entropy= -0.975341192830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7413939E+01 (-0.5069341E+01)
number of electron 88.0000011 magnetization
augmentation part 1.2862478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2002
0.2536 0.2536 0.0935
free energy = -0.899934529484E+02 energy without entropy= -0.898952289549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.1310786E+02 (-0.2370159E+01)
number of electron 87.9999987 magnetization
augmentation part 3.0386563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
0.2318 0.2318 0.1995 0.0660
free energy = -0.768855938908E+02 energy without entropy= -0.766585669243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.3303136E+01 (-0.9578074E+00)
number of electron 87.9999986 magnetization
augmentation part 2.8185064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
0.2692 0.2692 0.1823 0.0607 0.0607
free energy = -0.735824577932E+02 energy without entropy= -0.732016235297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2512075E+01 (-0.5537284E+00)
number of electron 87.9999988 magnetization
augmentation part 2.1552186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1618
0.3106 0.3106 0.1475 0.0823 0.0823 0.0375
free energy = -0.710703824096E+02 energy without entropy= -0.703838257031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2299725E+01 (-0.4910468E+00)
number of electron 87.9999987 magnetization
augmentation part 3.0255225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1587
0.3183 0.3183 0.1475 0.1475 0.0950 0.0543 0.0302
free energy = -0.687706578786E+02 energy without entropy= -0.682875343415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1591500E+01 (-0.2035492E+00)
number of electron 87.9999995 magnetization
augmentation part 2.6378931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1639
0.3472 0.3472 0.1843 0.1843 0.1062 0.0557 0.0557 0.0307
free energy = -0.671791579012E+02 energy without entropy= -0.664888461849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1687425E+01 (-0.2522306E+00)
number of electron 87.9999980 magnetization
augmentation part 2.9328111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1845
0.4382 0.4382 0.1945 0.1945 0.1788 0.0696 0.0696 0.0466 0.0304
free energy = -0.654917332555E+02 energy without entropy= -0.649363652998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2797350E+01 (-0.1488351E+00)
number of electron 87.9999977 magnetization
augmentation part 2.5728271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1927
0.5017 0.5017 0.2377 0.1987 0.1987 0.0862 0.0617 0.0617 0.0486 0.0306
free energy = -0.626943835872E+02 energy without entropy= -0.620527490588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.8915538E+00 (-0.2483967E+00)
number of electron 88.0000036 magnetization
augmentation part 2.0711686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1864
0.5088 0.5088 0.2299 0.2299 0.2123 0.1231 0.0669 0.0669 0.0476 0.0306
0.0259
free energy = -0.618028297704E+02 energy without entropy= -0.610456708970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1381957E+01 (-0.2347378E+00)
number of electron 87.9999994 magnetization
augmentation part 2.5424944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1923
0.5692 0.5692 0.2675 0.2675 0.1995 0.1319 0.0639 0.0639 0.0667 0.0498
0.0304 0.0285
free energy = -0.604208723482E+02 energy without entropy= -0.594384842136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1091752E+01 (-0.1812668E+00)
number of electron 88.0000015 magnetization
augmentation part 1.9751892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2040
0.6581 0.6581 0.2962 0.2962 0.1617 0.1617 0.1075 0.0796 0.0648 0.0648
0.0469 0.0305 0.0261
free energy = -0.593291205497E+02 energy without entropy= -0.584564485487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1046404E+01 (-0.1727234E+00)
number of electron 88.0000010 magnetization
augmentation part 2.2739729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2122
0.7408 0.7408 0.2806 0.2806 0.2151 0.2151 0.1377 0.0761 0.0638 0.0638
0.0541 0.0448 0.0305 0.0264
free energy = -0.582827163742E+02 energy without entropy= -0.575442292643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5678244E+00 (-0.1579622E+00)
number of electron 88.0000041 magnetization
augmentation part 1.7000919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
0.7676 0.7676 0.3139 0.3139 0.2289 0.2289 0.1375 0.0930 0.0691 0.0691
0.0565 0.0565 0.0464 0.0305 0.0262
free energy = -0.577148919285E+02 energy without entropy= -0.567364644511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.5161120E+00 (-0.1576549E+00)
number of electron 88.0000023 magnetization
augmentation part 1.8034991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
0.7800 0.7800 0.3222 0.3222 0.2293 0.2293 0.1494 0.0763 0.0763 0.0790
0.0594 0.0594 0.0480 0.0305 0.0400 0.0262
free energy = -0.571987798914E+02 energy without entropy= -0.563045703009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2610694E-02 (-0.6195176E-01)
number of electron 88.0000006 magnetization
augmentation part 2.2689951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2149
0.8541 0.8541 0.3579 0.3579 0.2183 0.1914 0.1914 0.1183 0.1183 0.0689
0.0689 0.0618 0.0550 0.0448 0.0305 0.0262 0.0358
free energy = -0.571961691974E+02 energy without entropy= -0.564000255829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2630731E+00 (-0.1875162E+00)
number of electron 87.9999997 magnetization
augmentation part 1.8229958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2085
0.8428 0.8428 0.3713 0.3713 0.2017 0.2017 0.1742 0.1742 0.1535 0.0684
0.0684 0.0570 0.0570 0.0452 0.0305 0.0262 0.0335 0.0335
free energy = -0.569330961303E+02 energy without entropy= -0.559831788281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 20) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3225538E+00 (-0.1318569E+00)
number of electron 88.0000001 magnetization
augmentation part 2.1915718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2232
0.9279 0.9279 0.4475 0.4475 0.2440 0.2440 0.1818 0.1818 0.1430 0.0754
0.0675 0.0675 0.0546 0.0546 0.0462 0.0305 0.0262 0.0367 0.0367
free energy = -0.566105423311E+02 energy without entropy= -0.555759209377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1481886E+00 (-0.1113990E+00)
number of electron 88.0000001 magnetization
augmentation part 1.9008685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2280
0.9765 0.9765 0.4853 0.4853 0.2709 0.2709 0.1875 0.1875 0.1408 0.0964
0.0693 0.0693 0.0577 0.0577 0.0558 0.0457 0.0305 0.0262 0.0350 0.0350
free energy = -0.564623537525E+02 energy without entropy= -0.553317498340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1130344E+00 (-0.1771793E+00)
number of electron 87.9999998 magnetization
augmentation part 1.9347128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.0379 1.0379 0.5359 0.5359 0.3096 0.3096 0.1946 0.1946 0.1454 0.1274
0.0700 0.0700 0.0714 0.0573 0.0573 0.0461 0.0461 0.0305 0.0262 0.0353
0.0353
free energy = -0.563493193799E+02 energy without entropy= -0.552627475605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 23) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8206232E+00 (-0.3685146E+00)
number of electron 87.9999993 magnetization
augmentation part 1.5541634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
0.9976 0.9976 0.5116 0.5116 0.2832 0.2832 0.2080 0.2080 0.1791 0.0971
0.0971 0.0829 0.0660 0.0660 0.0530 0.0530 0.0473 0.0451 0.0305 0.0262
0.0357 0.0357
free energy = -0.571699426142E+02 energy without entropy= -0.562682727232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1848587E+00 (-0.3116887E+00)
number of electron 88.0000000 magnetization
augmentation part 1.5448918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2128
0.9897 0.9897 0.5046 0.5046 0.2784 0.2784 0.2103 0.2103 0.1750 0.0959
0.0959 0.0844 0.0651 0.0651 0.0518 0.0518 0.0510 0.0453 0.0357 0.0357
0.0305 0.0262 0.0198
free energy = -0.573548012883E+02 energy without entropy= -0.563917452525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 25) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.2332856E+00 (-0.6615792E-01)
number of electron 88.0000006 magnetization
augmentation part 1.5519904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2027
0.9599 0.9599 0.4736 0.4736 0.2824 0.2824 0.2041 0.2041 0.1586 0.0826
0.0826 0.0825 0.0825 0.0795 0.0647 0.0647 0.0538 0.0538 0.0468 0.0449
0.0305 0.0262 0.0356 0.0356
free energy = -0.571215156605E+02 energy without entropy= -0.561156192016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7228723E-01 (-0.7675238E-01)
number of electron 88.0000005 magnetization
augmentation part 1.5514309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2045
0.9537 0.9537 0.4969 0.4969 0.3626 0.2188 0.2188 0.2176 0.2176 0.0996
0.0996 0.1146 0.0803 0.0803 0.0667 0.0667 0.0519 0.0519 0.0515 0.0305
0.0262 0.0353 0.0353 0.0451 0.0410
free energy = -0.571938028915E+02 energy without entropy= -0.560794528407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 27) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.4448043E+00 (-0.4334160E-01)
number of electron 88.0000005 magnetization
augmentation part 1.5306658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2119
0.9681 0.9681 0.5570 0.5570 0.4105 0.2737 0.2737 0.1893 0.1893 0.1250
0.1250 0.1147 0.1147 0.0732 0.0675 0.0675 0.0645 0.0262 0.0305 0.0513
0.0513 0.0512 0.0453 0.0453 0.0353 0.0353
free energy = -0.567489985900E+02 energy without entropy= -0.556155381777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3268207E+00 (-0.8739749E-01)
number of electron 88.0000010 magnetization
augmentation part 2.2047423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2265
0.9407 0.9407 0.7883 0.7883 0.3818 0.3818 0.2350 0.1938 0.1938 0.1346
0.1346 0.1645 0.1377 0.0764 0.0746 0.0680 0.0680 0.0536 0.0536 0.0262
0.0305 0.0448 0.0448 0.0448 0.0439 0.0353 0.0353
free energy = -0.564221779230E+02 energy without entropy= -0.552373396199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1150099E+01 (-0.2555941E+00)
number of electron 88.0000047 magnetization
augmentation part 1.2026396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.9094 0.9094 0.8747 0.8747 0.4231 0.4231 0.2466 0.1956 0.1956 0.1847
0.1331 0.1331 0.1469 0.0755 0.0755 0.0760 0.0664 0.0664 0.0522 0.0522
0.0472 0.0472 0.0454 0.0454 0.0305 0.0262 0.0353 0.0353
free energy = -0.575722772165E+02 energy without entropy= -0.565141299764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2268423E+00 (-0.1098001E+00)
number of electron 88.0000041 magnetization
augmentation part 0.8965102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2216
0.9094 0.9094 0.8748 0.8748 0.4231 0.4231 0.2465 0.1956 0.1956 0.1848
0.1331 0.1331 0.1469 0.0755 0.0755 0.0760 0.0664 0.0664 0.0004 0.0522
0.0522 0.0472 0.0472 0.0454 0.0454 0.0262 0.0305 0.0353 0.0353
free energy = -0.577991195457E+02 energy without entropy= -0.567093890042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1821146E+00 (-0.6538643E-02)
number of electron 88.0000039 magnetization
augmentation part 0.9296702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2258
0.9188 0.9188 0.9123 0.9123 0.4041 0.4041 0.3258 0.1896 0.1896 0.1318
0.1318 0.1434 0.1434 0.1387 0.1387 0.0763 0.0724 0.0724 0.0660 0.0660
0.0262 0.0305 0.0353 0.0353 0.0483 0.0483 0.0514 0.0514 0.0452 0.0452
free energy = -0.576170049211E+02 energy without entropy= -0.565118473769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1775517E+00 (-0.1809778E-01)
number of electron 88.0000033 magnetization
augmentation part 1.0117359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2398
1.0304 1.0304 0.9401 0.9401 0.4389 0.4389 0.4230 0.2109 0.2109 0.1943
0.1943 0.1299 0.1299 0.1448 0.1448 0.0777 0.0777 0.0775 0.0670 0.0670
0.0262 0.0305 0.0353 0.0353 0.0483 0.0483 0.0525 0.0525 0.0449 0.0449
0.0475
free energy = -0.574394532177E+02 energy without entropy= -0.562627772487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 33) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1741510E+00 (-0.2516194E-01)
number of electron 88.0000030 magnetization
augmentation part 1.0099145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2455
1.0922 1.0922 0.9644 0.9644 0.4682 0.4682 0.4396 0.2243 0.2243 0.2026
0.2026 0.2025 0.1299 0.1299 0.1350 0.0831 0.0831 0.0727 0.0727 0.0676
0.0676 0.0262 0.0305 0.0353 0.0353 0.0484 0.0484 0.0541 0.0508 0.0493
0.0450 0.0450
free energy = -0.576136041871E+02 energy without entropy= -0.564826636807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 34) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.7273142E+00 (-0.2556405E-01)
number of electron 88.0000027 magnetization
augmentation part 1.3867525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2499
1.1440 1.1440 0.9903 0.9903 0.4920 0.4920 0.3884 0.3884 0.2046 0.2046
0.2044 0.2044 0.1300 0.1300 0.1325 0.0955 0.0955 0.0771 0.0771 0.0672
0.0672 0.0623 0.0262 0.0305 0.0353 0.0353 0.0484 0.0484 0.0531 0.0450
0.0450 0.0508 0.0484
free energy = -0.568862900171E+02 energy without entropy= -0.555930135885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2787155E+00 (-0.6428012E-01)
number of electron 88.0000024 magnetization
augmentation part 1.8811692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2575
1.2441 1.2441 0.9874 0.9874 0.5295 0.5295 0.4440 0.4440 0.2093 0.2093
0.1860 0.1860 0.1301 0.1301 0.1401 0.1401 0.1046 0.0794 0.0794 0.0744
0.0744 0.0674 0.0674 0.0262 0.0305 0.0353 0.0353 0.0484 0.0484 0.0450
0.0450 0.0528 0.0517 0.0484
free energy = -0.566075745492E+02 energy without entropy= -0.553713396846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7614906E-01 (-0.2750449E-01)
number of electron 88.0000018 magnetization
augmentation part 2.0754297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
1.4230 1.4230 0.9692 0.9692 0.6591 0.6591 0.4252 0.4252 0.2250 0.2250
0.2091 0.1890 0.1890 0.1301 0.1301 0.1475 0.1217 0.0797 0.0797 0.0748
0.0748 0.0674 0.0674 0.0262 0.0305 0.0353 0.0353 0.0484 0.0484 0.0450
0.0450 0.0560 0.0524 0.0519 0.0484
free energy = -0.566837236057E+02 energy without entropy= -0.555706697891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5149857E-02 (-0.4658876E-01)
number of electron 88.0000018 magnetization
augmentation part 2.0449398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
1.8212 1.1329 0.9687 0.9687 0.6571 0.6571 0.4020 0.4020 0.2521 0.2387
0.2387 0.1972 0.1972 0.1301 0.1301 0.1513 0.1260 0.0992 0.0793 0.0793
0.0800 0.0673 0.0673 0.0676 0.0262 0.0305 0.0353 0.0353 0.0484 0.0484
0.0450 0.0450 0.0484 0.0542 0.0519 0.0519
free energy = -0.566785737489E+02 energy without entropy= -0.554987093649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 38) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1559180E+00 (-0.1364741E-01)
number of electron 88.0000011 magnetization
augmentation part 2.0768821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
1.9812 1.0421 0.9644 0.9644 0.6363 0.6363 0.4213 0.4213 0.3699 0.2058
0.2058 0.2081 0.2081 0.1301 0.1301 0.1494 0.1494 0.1055 0.1055 0.0796
0.0796 0.0673 0.0673 0.0724 0.0724 0.0262 0.0305 0.0353 0.0353 0.0484
0.0484 0.0450 0.0450 0.0483 0.0545 0.0520 0.0520
free energy = -0.565226557116E+02 energy without entropy= -0.553085558857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4840359E-01 (-0.1505851E-01)
number of electron 88.0000007 magnetization
augmentation part 2.0794090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2656
1.9864 1.0458 0.9595 0.9595 0.6316 0.6316 0.4273 0.4273 0.3391 0.2157
0.2157 0.2034 0.2034 0.1301 0.1301 0.1398 0.1398 0.1350 0.1350 0.0800
0.0800 0.0673 0.0673 0.0754 0.0754 0.0706 0.0262 0.0305 0.0353 0.0353
0.0484 0.0484 0.0450 0.0450 0.0484 0.0541 0.0518 0.0518
free energy = -0.564742521197E+02 energy without entropy= -0.552632433791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 40) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2017869E-01 (-0.3133401E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9886374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2617
1.9807 1.0478 0.9638 0.9638 0.6421 0.6421 0.4268 0.4268 0.3708 0.2066
0.2066 0.2059 0.2059 0.1301 0.1301 0.0857 0.1457 0.1457 0.1222 0.1222
0.0798 0.0798 0.0673 0.0673 0.0745 0.0745 0.0711 0.0262 0.0305 0.0353
0.0353 0.0484 0.0484 0.0450 0.0450 0.0484 0.0542 0.0519 0.0519
free energy = -0.564944308135E+02 energy without entropy= -0.552399015431E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 41) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7478653E-02 (-0.2525129E-03)
number of electron 88.0000011 magnetization
augmentation part 1.9866371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
1.9805 1.0488 0.9668 0.9668 0.6494 0.6494 0.4299 0.4299 0.3816 0.1988
0.2068 0.2068 0.2049 0.2049 0.1301 0.1301 0.1407 0.1407 0.1387 0.1387
0.0798 0.0798 0.0673 0.0673 0.0781 0.0751 0.0706 0.0262 0.0305 0.0353
0.0353 0.0484 0.0484 0.0450 0.0450 0.0541 0.0519 0.0519 0.0484 0.0398
free energy = -0.564869521604E+02 energy without entropy= -0.552313911437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 42) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.2820657E-01 (-0.4658549E-03)
number of electron 88.0000010 magnetization
augmentation part 1.9927923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2721
1.9993 1.0519 0.9714 0.9714 0.6561 0.6561 0.5070 0.4367 0.4367 0.3495
0.2355 0.2355 0.2185 0.2185 0.1953 0.1953 0.1887 0.1301 0.1301 0.1479
0.1223 0.0883 0.0796 0.0796 0.0673 0.0673 0.0740 0.0707 0.0262 0.0305
0.0353 0.0353 0.0484 0.0484 0.0450 0.0450 0.0484 0.0520 0.0520 0.0543
0.0560
free energy = -0.564587455933E+02 energy without entropy= -0.551854069833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6382572E-01 (-0.2897677E-02)
number of electron 88.0000008 magnetization
augmentation part 1.9416429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
1.9976 0.9702 0.9702 1.0536 0.6581 0.6581 0.4369 0.4369 0.3447 0.3588
0.1744 0.2359 0.2359 0.2122 0.2122 0.1942 0.1942 0.1915 0.1301 0.1301
0.1475 0.1231 0.0879 0.0796 0.0796 0.0673 0.0673 0.0741 0.0706 0.0262
0.0305 0.0353 0.0353 0.0484 0.0484 0.0450 0.0450 0.0484 0.0520 0.0520
0.0543 0.0556
free energy = -0.563949198766E+02 energy without entropy= -0.550606037798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5672614E-01 (-0.6861081E-02)
number of electron 88.0000007 magnetization
augmentation part 1.8436981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
1.9822 1.0539 0.9777 0.9777 0.6876 0.6876 0.5341 0.5341 0.4419 0.4419
0.3830 0.2664 0.2664 0.2158 0.2158 0.2011 0.1917 0.1917 0.1301 0.1301
0.1470 0.1235 0.0883 0.0796 0.0796 0.0673 0.0673 0.0758 0.0745 0.0705
0.0262 0.0305 0.0353 0.0353 0.0484 0.0484 0.0450 0.0450 0.0484 0.0520
0.0520 0.0544 0.0552
free energy = -0.563381937378E+02 energy without entropy= -0.549128408941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 45) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3065243E-01 (-0.3350797E-02)
number of electron 88.0000010 magnetization
augmentation part 1.8575874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
1.9721 1.0667 0.9783 0.9783 0.8432 0.8432 0.7120 0.7120 0.4548 0.4548
0.3873 0.3493 0.3493 0.2154 0.2154 0.2140 0.2140 0.1909 0.1909 0.1301
0.1301 0.1460 0.1245 0.0874 0.0796 0.0796 0.0673 0.0673 0.0742 0.0705
0.0262 0.0305 0.0353 0.0353 0.0672 0.0484 0.0484 0.0450 0.0450 0.0484
0.0520 0.0520 0.0544 0.0552
free energy = -0.563688461708E+02 energy without entropy= -0.549727174107E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5754707E-02 (-0.8391561E-02)
number of electron 88.0000010 magnetization
augmentation part 1.8601739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
2.0226 0.9842 0.9842 0.9010 0.9010 0.7126 0.7126 0.4763 0.4763 0.4116
0.4116 0.2640 0.2374 0.1980 0.0768 0.0768 0.1410 0.0964 0.0964 0.0147
0.0318 0.0318 0.0811 0.0748 0.0748 0.0724 0.0724 0.0285 0.0285 0.0314
0.0666 0.0626 0.0431 0.0431 0.0569 0.0534 0.0534 0.0458 0.0470 0.0470
free energy = -0.563746008780E+02 energy without entropy= -0.550128512528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 47) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8717871E-01 (-0.2767955E-01)
number of electron 88.0000000 magnetization
augmentation part 1.9190089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
2.0941 0.9935 0.9935 0.9756 0.9756 0.7400 0.7400 0.4680 0.4680 0.4783
0.4783 0.3479 0.2600 0.2374 0.1921 0.0796 0.0796 0.1402 0.0990 0.0990
0.0136 0.0327 0.0327 0.0287 0.0287 0.0811 0.0315 0.0751 0.0751 0.0728
0.0728 0.0425 0.0425 0.0669 0.0637 0.0576 0.0450 0.0478 0.0478 0.0533
0.0533
free energy = -0.562874221665E+02 energy without entropy= -0.548796279441E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 48) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1506156E+00 (-0.3760846E-01)
number of electron 88.0000004 magnetization
augmentation part 1.5837131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
2.0687 1.1021 1.1021 0.8548 0.8548 0.8026 0.8026 0.5652 0.5652 0.4172
0.4172 0.3876 0.2960 0.2960 0.2073 0.2073 0.0864 0.0864 0.1330 0.1051
0.1051 0.0137 0.0865 0.0326 0.0326 0.0283 0.0283 0.0316 0.0749 0.0749
0.0711 0.0711 0.0662 0.0662 0.0464 0.0464 0.0556 0.0556 0.0556 0.0448
0.0471 0.0471
free energy = -0.564380377712E+02 energy without entropy= -0.549455886476E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 49) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1288960E+00 (-0.4080887E-01)
number of electron 88.0000001 magnetization
augmentation part 1.8949194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
2.2822 1.3750 1.0200 1.0200 0.8754 0.8754 0.8513 0.8513 0.4328 0.4328
0.4489 0.4489 0.3133 0.3026 0.3026 0.2105 0.1946 0.0824 0.0824 0.1409
0.1033 0.1033 0.0134 0.0796 0.0766 0.0766 0.0713 0.0713 0.0322 0.0322
0.0282 0.0282 0.0316 0.0669 0.0655 0.0445 0.0445 0.0574 0.0535 0.0535
0.0449 0.0478 0.0478
free energy = -0.563091417473E+02 energy without entropy= -0.549003857538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 50) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.6825494E-01 (-0.1319387E-01)
number of electron 87.9999999 magnetization
augmentation part 2.0492572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.3559 1.1606 0.8708 0.8708 1.0248 1.0248 0.9330 0.9330 0.4170 0.4170
0.4401 0.4401 0.3876 0.3876 0.2752 0.2353 0.2353 0.1510 0.1510 0.1453
0.0743 0.0743 0.1112 0.0933 0.0130 0.0256 0.0256 0.0301 0.0321 0.0321
0.0749 0.0707 0.0707 0.0699 0.0699 0.0459 0.0459 0.0657 0.0452 0.0493
0.0493 0.0573 0.0537 0.0537
free energy = -0.563773966847E+02 energy without entropy= -0.550811144221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1086492E-01 (-0.8237674E-02)
number of electron 88.0000000 magnetization
augmentation part 1.9299179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2746
2.2778 1.2074 0.7071 0.7071 0.5649 0.5649 0.4633 0.4633 0.5082 0.5082
0.3997 0.3997 0.1975 0.1975 0.2782 0.1487 0.1487 0.1015 0.1015 0.1082
0.0225 0.0225 0.0874 0.0115 0.0150 0.0786 0.0556 0.0556 0.0367 0.0367
0.0325 0.0325 0.0386 0.0712 0.0603 0.0603 0.0501 0.0508 0.0551 0.0564
free energy = -0.563665317652E+02 energy without entropy= -0.550232190701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 52) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1082517E-03 (-0.5924463E-03)
number of electron 88.0000000 magnetization
augmentation part 1.8935851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
2.3004 1.2705 0.7059 0.7059 0.7546 0.7546 0.4979 0.4979 0.5033 0.4185
0.4076 0.4076 0.2939 0.2939 0.1814 0.1814 0.1561 0.1561 0.1200 0.1200
0.0312 0.0312 0.0117 0.0151 0.0882 0.0789 0.0789 0.0329 0.0329 0.0307
0.0307 0.0412 0.0412 0.0387 0.0677 0.0677 0.0501 0.0520 0.0569 0.0569
0.0551
free energy = -0.563664235135E+02 energy without entropy= -0.550123388441E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 53) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4399997E-02 (-0.4982983E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9622541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
2.2886 1.5016 0.7173 0.7173 0.7676 0.7676 0.5018 0.5018 0.4652 0.4652
0.4679 0.4679 0.4483 0.3841 0.2911 0.1167 0.1167 0.1702 0.1702 0.1190
0.0956 0.0956 0.0168 0.0168 0.0128 0.0161 0.0693 0.0693 0.0773 0.0329
0.0329 0.0388 0.0388 0.0348 0.0736 0.0546 0.0546 0.0594 0.0594 0.0551
0.0507 0.0523
free energy = -0.563620235169E+02 energy without entropy= -0.550265577030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 54) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1047617E-01 (-0.5758675E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9401584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
2.2352 1.5704 0.7682 0.7682 0.7362 0.6467 0.6467 0.3730 0.3730 0.4376
0.4376 0.4694 0.4520 0.4520 0.3501 0.3010 0.1854 0.1854 0.1578 0.1578
0.1195 0.0969 0.0969 0.0487 0.0487 0.0196 0.0196 0.0111 0.0173 0.0760
0.0728 0.0728 0.0371 0.0371 0.0290 0.0342 0.0433 0.0628 0.0593 0.0593
0.0490 0.0518 0.0552
free energy = -0.563515473486E+02 energy without entropy= -0.549980298964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 55) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2863112E-02 (-0.4777971E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9112954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
2.2041 1.6034 0.8350 0.8350 0.8035 0.8035 0.5535 0.5535 0.6183 0.6183
0.4839 0.3802 0.3802 0.3533 0.3023 0.2391 0.2391 0.1497 0.1497 0.1297
0.1297 0.1256 0.1256 0.0114 0.0211 0.0211 0.0899 0.0899 0.0691 0.0691
0.0187 0.0758 0.0758 0.0260 0.0307 0.0694 0.0361 0.0425 0.0425 0.0508
0.0508 0.0551 0.0584 0.0584
free energy = -0.563544104604E+02 energy without entropy= -0.549890646944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 56) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8216803E-02 (-0.1273529E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9536319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
1.9552 1.2663 1.0310 1.0310 0.7469 0.5152 0.5152 0.3353 0.3353 0.4318
0.3692 0.2912 0.2912 0.3023 0.2147 0.1326 0.1326 0.1370 0.1370 0.0381
0.0381 0.0884 0.0884 0.0888 0.0702 0.0702 0.0097 0.0148 0.0114 0.0686
0.0658 0.0231 0.0554 0.0520 0.0475 0.0475 0.0337 0.0395 0.0395 0.0278
free energy = -0.563626272633E+02 energy without entropy= -0.550271385481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 57) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1364199E-01 (-0.1350572E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9069790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
2.1048 1.1237 1.1237 0.9946 0.9946 0.4974 0.4974 0.5810 0.2372 0.3990
0.1532 0.3259 0.3259 0.2940 0.2940 0.2395 0.1768 0.1768 0.1583 0.1339
0.1011 0.0834 0.0834 0.0360 0.0360 0.0099 0.0133 0.0115 0.0229 0.0650
0.0650 0.0271 0.0330 0.0410 0.0434 0.0480 0.0480 0.0718 0.0555 0.0555
0.0618
free energy = -0.563489852715E+02 energy without entropy= -0.549777530263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 58) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4667824E-02 (-0.3989951E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9085100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
2.0993 1.5990 1.5990 0.9897 0.9897 0.6478 0.5229 0.5229 0.2486 0.2486
0.4074 0.3330 0.3330 0.3213 0.3213 0.2414 0.2414 0.2469 0.1437 0.1437
0.1020 0.0847 0.0847 0.0638 0.0638 0.0100 0.0100 0.0114 0.0215 0.0215
0.0712 0.0690 0.0690 0.0287 0.0287 0.0436 0.0436 0.0413 0.0604 0.0469
0.0523 0.0552
free energy = -0.563536530955E+02 energy without entropy= -0.549844993568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 59) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2985807E-02 (-0.1980513E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9079469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
2.1531 1.6344 1.6344 0.9764 0.9764 0.5350 0.5350 0.5446 0.5446 0.3135
0.3135 0.3740 0.2880 0.2880 0.3350 0.3350 0.3079 0.2220 0.0491 0.0491
0.1246 0.1246 0.1111 0.0718 0.0718 0.0934 0.0104 0.0113 0.0123 0.0233
0.0233 0.0801 0.0801 0.0305 0.0408 0.0408 0.0414 0.0638 0.0638 0.0639
0.0500 0.0514 0.0556
free energy = -0.563506672883E+02 energy without entropy= -0.549788474433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 60) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2909284E-02 (-0.3497810E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9092040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
2.2037 2.0124 2.0124 1.0315 0.8359 0.6704 0.6704 0.6030 0.6030 0.5073
0.2323 0.2323 0.4066 0.3421 0.2760 0.2760 0.3084 0.2879 0.2137 0.2137
0.1352 0.1352 0.1012 0.0885 0.0885 0.0632 0.0632 0.0105 0.0118 0.0133
0.0234 0.0234 0.0738 0.0639 0.0639 0.0642 0.0243 0.0305 0.0305 0.0367
0.0422 0.0505 0.0514 0.0557
free energy = -0.563477580039E+02 energy without entropy= -0.549698187783E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 61) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2833682E-02 (-0.1039778E-03)
number of electron 88.0000002 magnetization
augmentation part 1.9039116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.9019 1.9019 1.8118 0.9590 0.5538 0.5538 0.5477 0.3276 0.3276 0.3927
0.3927 0.3478 0.3096 0.3096 0.2020 0.2020 0.1827 0.1383 0.0339 0.0339
0.1097 0.1097 0.0922 0.0843 0.0088 0.0088 0.0134 0.0186 0.0227 0.0308
0.0678 0.0370 0.0539 0.0539 0.0598 0.0536 0.0536 0.0477 0.0477 0.0554
free energy = -0.563449243222E+02 energy without entropy= -0.549575895843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 62) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1206858E-03 (-0.4120856E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9042166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
2.4962 2.4962 1.8186 0.9628 0.6333 0.6333 0.6278 0.4111 0.4111 0.4855
0.3599 0.3022 0.3022 0.2732 0.2732 0.1859 0.1509 0.1509 0.1360 0.1360
0.1098 0.1098 0.0922 0.0066 0.0066 0.0828 0.0106 0.0135 0.0232 0.0315
0.0315 0.0676 0.0609 0.0609 0.0339 0.0397 0.0502 0.0502 0.0484 0.0571
0.0559
free energy = -0.563448036364E+02 energy without entropy= -0.549534551454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 63) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2022083E-02 (-0.2721300E-03)
number of electron 88.0000003 magnetization
augmentation part 1.9028774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.5553 2.5553 1.8052 1.0776 0.7705 0.7705 0.6663 0.4719 0.4719 0.2006
0.3400 0.3400 0.3185 0.2977 0.2977 0.2019 0.2019 0.1824 0.1824 0.1670
0.1294 0.1083 0.1083 0.0075 0.0928 0.0821 0.0070 0.0095 0.0136 0.0248
0.0317 0.0317 0.0277 0.0669 0.0603 0.0603 0.0391 0.0522 0.0522 0.0484
0.0561 0.0561
free energy = -0.563427815535E+02 energy without entropy= -0.549425733019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 64) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1421881E-02 (-0.8857159E-04)
number of electron 88.0000003 magnetization
augmentation part 1.9049014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3691
2.3313 2.3313 1.7604 0.9208 0.9208 1.0570 0.7563 0.7563 0.7186 0.5266
0.4109 0.2886 0.2886 0.3187 0.2997 0.2997 0.1786 0.1786 0.1501 0.1501
0.1363 0.1070 0.1070 0.0923 0.0906 0.0019 0.0087 0.0087 0.0139 0.0247
0.0384 0.0384 0.0668 0.0668 0.0569 0.0569 0.0303 0.0442 0.0442 0.0383
0.0464 0.0572 0.0538
free energy = -0.563442034344E+02 energy without entropy= -0.549420373522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 65) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6261597E-03 (-0.3757614E-04)
number of electron 88.0000003 magnetization
augmentation part 1.9027812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
3.2278 3.2278 1.8184 1.2077 1.0986 1.0986 0.7019 0.7019 0.4995 0.4995
0.4731 0.3750 0.3750 0.2967 0.2967 0.3117 0.3023 0.3023 0.1712 0.1712
0.1637 0.1006 0.1006 0.0934 0.0397 0.0397 0.0085 0.0085 0.0110 0.0127
0.0833 0.0251 0.0327 0.0354 0.0482 0.0482 0.0572 0.0572 0.0675 0.0638
0.0444 0.0462 0.0576 0.0541
free energy = -0.563448295941E+02 energy without entropy= -0.549404472274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 66) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2875731E-03 (-0.2173571E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8995394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3006
1.5854 1.5854 1.3304 0.8854 0.8854 0.6757 0.6757 0.4919 0.4141 0.4141
0.3236 0.3236 0.2624 0.2624 0.1407 0.1407 0.1684 0.1684 0.1721 0.1457
0.0989 0.0989 0.0871 0.0071 0.0115 0.0115 0.0785 0.0187 0.0224 0.0345
0.0345 0.0395 0.0395 0.0627 0.0547 0.0547 0.0584 0.0533 0.0533 0.0541
free energy = -0.563451171672E+02 energy without entropy= -0.549376076551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 67) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4631364E-03 (-0.6907907E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8905604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
1.6269 1.6269 1.4976 0.9232 0.7121 0.7121 0.7011 0.7011 0.4626 0.3666
0.3666 0.3309 0.3309 0.2558 0.2247 0.1433 0.1433 0.1739 0.1739 0.1500
0.1223 0.0890 0.0070 0.0112 0.0124 0.0184 0.0224 0.0587 0.0587 0.0751
0.0714 0.0714 0.0347 0.0347 0.0414 0.0414 0.0465 0.0530 0.0530 0.0566
0.0545
free energy = -0.563455803036E+02 energy without entropy= -0.549329528553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 68) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2347737E-03 (-0.8368155E-05)
number of electron 88.0000003 magnetization
augmentation part 1.8915582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
1.6544 1.6544 1.6672 0.9038 0.7405 0.7405 0.6388 0.6388 0.6386 0.6386
0.4467 0.3518 0.3078 0.3078 0.2576 0.2333 0.1499 0.1499 0.1601 0.1332
0.1332 0.1166 0.0888 0.0067 0.0760 0.0760 0.0109 0.0138 0.0180 0.0253
0.0685 0.0302 0.0358 0.0396 0.0396 0.0556 0.0556 0.0466 0.0582 0.0523
0.0523 0.0546
free energy = -0.563458150773E+02 energy without entropy= -0.549338084453E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2265020E-04 (-0.3373788E-05)
number of electron 88.0000003 magnetization
augmentation part 1.8918932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
1.5987 1.5593 1.5593 0.9089 0.7783 0.7783 0.7098 0.7098 0.6023 0.6023
0.5682 0.4084 0.3537 0.3044 0.3044 0.2885 0.1464 0.1464 0.2104 0.1784
0.1784 0.1511 0.0977 0.0878 0.0878 0.0070 0.0114 0.0136 0.0180 0.0221
0.0741 0.0334 0.0334 0.0392 0.0392 0.0665 0.0665 0.0465 0.0522 0.0522
0.0577 0.0530 0.0542
free energy = -0.563458377275E+02 energy without entropy= -0.549328467384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 70) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2266980E-04 (-0.2596552E-05)
number of electron 88.0000003 magnetization
augmentation part 1.8912672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3482
1.5898 1.5898 1.5301 1.5301 0.8723 0.8723 0.5939 0.5939 0.7019 0.7019
0.6593 0.5351 0.4189 0.3539 0.3046 0.3046 0.2232 0.2232 0.1397 0.1397
0.1755 0.1501 0.1244 0.0889 0.0889 0.0796 0.0796 0.0075 0.0093 0.0134
0.0180 0.0219 0.0381 0.0381 0.0333 0.0333 0.0467 0.0640 0.0519 0.0519
0.0581 0.0581 0.0557 0.0557
free energy = -0.563458150577E+02 energy without entropy= -0.549327981945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 71) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3178987E-04 (-0.4078511E-05)
number of electron 88.0000003 magnetization
augmentation part 1.8919084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2992
1.4350 1.4162 1.4162 0.9113 0.7179 0.7179 0.7418 0.4733 0.4733 0.3929
0.3929 0.3876 0.2818 0.2353 0.2353 0.1692 0.1692 0.1865 0.0992 0.0992
0.1223 0.0063 0.0101 0.0141 0.0888 0.0187 0.0283 0.0283 0.0766 0.0766
0.0430 0.0430 0.0708 0.0708 0.0409 0.0442 0.0594 0.0594 0.0600 0.0541
free energy = -0.563458468475E+02 energy without entropy= -0.549331109993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 72) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8232216E-05 (-0.7422966E-06)
number of electron 88.0000003 magnetization
augmentation part 1.8919084 magnetization
free energy = -0.563458550797E+02 energy without entropy= -0.549334264493E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0882 2 -94.4493 3 -62.5496 4 -62.0866 5 -62.9296
6 -62.1848 7 -62.1122 8 -62.1163 9 -62.1003 10 -60.1580
11 -80.2107 12 -80.0344 13 -79.9352 14 -79.9848 15 -43.3505
16 -41.8764 17 -41.4948 18 -41.4511 19 -43.9204 20 -42.3841
21 -41.6868 22 -42.8013 23 -43.8966 24 -41.7780 25 -43.1624
26 -42.6740 27 -43.9173 28 -41.6519 29 -41.4709 30 -41.6176
31 -41.5201 32 -41.6663 33 -41.4705 34 -41.5851 35 -41.8108
36 -43.1932 37 -43.9689 38 -43.4415
E-fermi : -5.7916 XC(G=0): -2.0802 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8067 2.00000
2 -20.6713 2.00000
3 -20.6578 2.00000
4 -20.6470 2.00000
5 -16.4021 2.00000
6 -16.3395 2.00000
7 -16.2174 2.00000
8 -15.9444 2.00000
9 -15.8527 2.00000
10 -15.7299 2.00000
11 -15.3889 2.00000
12 -14.2554 2.00000
13 -12.9634 2.00000
14 -12.7285 2.00000
15 -11.1734 2.00000
16 -9.2708 2.00000
17 -8.0958 2.00000
18 -8.0657 2.00000
19 -8.0655 2.00000
20 -8.0624 2.00000
21 -8.0545 2.00000
22 -7.1219 2.00000
23 -6.1692 2.02257
24 -5.9862 2.04424
25 -5.9543 1.98681
26 -5.9304 1.91572
27 -5.9201 1.87661
28 -5.9095 1.83053
29 -5.9018 1.79365
30 -5.8821 1.68593
31 -5.8741 1.63681
32 -5.8718 1.62220
33 -5.8660 1.58419
34 -5.8535 1.49729
35 -5.8471 1.45027
36 -5.8441 1.42787
37 -5.8398 1.39524
38 -5.8351 1.35874
39 -5.8341 1.35055
40 -5.8199 1.23689
41 -5.8165 1.20914
42 -5.8008 1.07776
43 -5.7944 1.02369
44 -5.7914 0.99828
45 -5.7859 0.95169
46 -5.7837 0.93360
47 -5.7773 0.87962
48 -5.7514 0.66726
49 -5.7475 0.63677
50 -5.7446 0.61392
51 -5.7383 0.56621
52 -5.7339 0.53371
53 -5.7241 0.46329
54 -5.7191 0.42889
55 -5.7172 0.41636
56 -5.7158 0.40707
57 -5.7123 0.38419
58 -5.7107 0.37361
59 -5.7086 0.36006
60 -5.7028 0.32453
61 -5.6987 0.30034
62 -5.6945 0.27628
63 -5.6856 0.22785
64 -5.6766 0.18289
65 -5.6555 0.09447
66 -5.5941 -0.04760
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.893 0.000 0.000 0.000 0.001 0.000 0.000
27.893 38.934 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.399 0.000 0.001 8.209 0.000
0.000 0.000 0.001 0.000 4.397 0.001 0.000 8.207
0.001 0.001 8.207 0.001 0.001 15.326 0.001 0.002
0.000 0.000 0.001 8.209 0.000 0.001 15.329 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.028 0.003 0.005 0.004 0.001 -0.001
0.190 0.025 0.009 -0.006 -0.003 0.001 -0.000 -0.000
-0.028 0.009 0.485 -0.025 -0.035 0.029 -0.001 -0.001
0.003 -0.006 -0.025 0.431 0.000 -0.001 0.028 -0.000
0.005 -0.003 -0.035 0.000 0.505 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -215.46704 -250.76792 -95.74817 -104.83591 -71.17663 -22.65230
Hartree 758.36196 744.37651 792.96106 -62.39284 -43.64311 -24.86815
E(xc) -296.21696 -296.51457 -295.80752 -0.52284 -0.14178 0.18869
Local -1414.28344 -1363.95925 -1579.50343 166.33598 118.77210 39.50041
n-local -20.89696 -14.69566 -17.14391 2.73141 1.20263 -4.18978
augment 11.15055 11.79440 11.45209 0.21529 -0.12403 0.70750
Kinetic 1158.87029 1151.04852 1161.80574 0.56826 -4.95347 12.69995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5753128 -12.8116676 -16.0778314 2.0993527 -0.0642791 1.3863046
in kB -4.0702790 -4.1467805 -5.2039469 0.6795021 -0.0208054 0.4487082
external PRESSURE = -4.4736688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.249E+01 -.831E+00 0.872E+01 -.253E+01 0.657E+00 -.878E+01 0.340E-01 0.243E+00 0.117E+00 0.125E-01 0.196E-02 -.491E-02
-.777E+00 -.104E+02 0.830E+02 0.136E+00 0.940E+01 -.765E+02 0.691E+00 0.985E+00 -.616E+01 -.403E-03 -.215E-02 -.152E-01
-.408E+01 0.377E+02 0.109E+01 0.483E+01 -.444E+02 -.882E+00 -.103E+01 0.756E+01 -.208E+00 0.469E-02 0.469E-03 0.273E-02
0.179E+02 -.181E+02 0.118E+02 -.282E+02 0.314E+02 -.176E+02 0.101E+02 -.132E+02 0.569E+01 -.473E-03 -.467E-02 -.985E-02
-.359E+01 -.295E+01 0.726E+01 0.355E+01 0.255E+01 -.765E+01 0.391E-01 0.589E+00 0.620E+00 0.146E-01 -.717E-03 0.236E-02
0.149E+02 -.130E+01 0.125E+02 -.217E+02 0.218E+01 -.262E+02 0.744E+01 -.109E+01 0.152E+02 0.149E-01 0.113E-01 0.413E-02
0.138E+02 -.170E+02 0.182E+02 -.249E+02 0.254E+02 -.278E+02 0.114E+02 -.867E+01 0.990E+01 -.116E-01 0.266E-02 -.771E-03
0.331E+01 0.245E+01 0.237E+02 -.252E+01 -.623E+01 -.387E+02 -.878E+00 0.412E+01 0.165E+02 0.473E-02 0.300E-02 -.812E-02
-.197E+02 0.571E+01 -.137E+01 0.348E+02 -.801E+01 -.747E+01 -.152E+02 0.235E+01 0.891E+01 -.526E-02 0.156E-02 -.482E-02
0.119E+02 0.121E+02 -.652E+02 -.124E+02 -.131E+02 0.704E+02 0.606E+00 0.102E+01 -.542E+01 -.139E-02 -.519E-02 0.105E-01
-.305E+02 -.404E+01 0.206E+02 0.346E+02 0.224E+01 -.236E+02 -.592E+01 0.248E+01 0.456E+01 -.191E-01 -.955E-02 0.965E-02
-.683E+01 0.354E+02 -.170E+02 0.709E+01 -.356E+02 0.169E+02 -.239E+00 0.225E+00 0.850E-01 -.193E-01 -.366E-02 0.340E-02
0.583E+01 -.562E+01 0.445E+00 -.569E+01 0.617E+01 0.343E+00 -.357E+00 -.634E+00 -.917E+00 0.870E-02 0.800E-02 0.228E-01
0.805E+00 -.160E+02 -.166E+02 -.856E+00 0.160E+02 0.162E+02 0.873E-01 0.131E+00 0.480E+00 0.150E-01 0.310E-02 -.362E-02
0.320E+02 -.375E+01 -.213E+02 -.363E+02 0.443E+01 0.238E+02 0.440E+01 -.716E+00 -.259E+01 0.273E-02 0.380E-03 -.345E-02
-.150E+01 -.303E+01 -.504E+00 0.145E+01 0.291E+01 0.537E+00 0.196E-02 0.260E-01 -.172E-02 -.153E-02 -.448E-02 0.173E-02
0.183E+01 0.223E+01 -.507E+00 -.188E+01 -.226E+01 0.510E+00 0.564E-02 0.815E-02 0.234E-01 0.354E-02 -.129E-03 -.482E-03
0.179E+01 -.162E+01 -.356E+01 -.182E+01 0.144E+01 0.334E+01 0.189E-01 -.153E-01 -.436E-01 0.278E-02 -.240E-02 -.694E-03
0.187E+02 -.163E+02 -.336E+01 -.212E+02 0.175E+02 0.414E+01 0.293E+01 -.208E+01 -.862E+00 0.424E-02 -.649E-02 0.114E-02
0.997E+01 -.802E+01 -.119E+02 -.853E+01 0.751E+01 0.105E+02 0.177E+00 -.617E-02 -.253E+00 -.509E-02 -.136E-02 0.321E-02
-.163E+01 -.474E+01 -.255E+01 0.163E+01 0.470E+01 0.255E+01 -.117E-01 0.119E-01 -.663E-02 -.361E-02 0.542E-03 0.628E-03
0.311E+01 -.862E+01 -.334E+02 -.326E+01 0.931E+01 0.361E+02 0.187E+00 -.107E+01 -.427E+01 -.404E-03 0.103E-01 0.356E-01
-.140E+02 -.970E+01 0.660E+01 0.169E+02 0.896E+01 -.740E+01 -.306E+01 0.762E+00 0.895E+00 0.147E-02 -.979E-02 0.175E-02
0.694E+01 0.183E+01 -.164E+01 -.665E+01 -.179E+01 0.161E+01 -.251E-01 -.117E-01 -.206E-01 0.533E-02 0.121E-02 0.164E-02
-.246E+02 0.175E+02 -.210E+02 0.275E+02 -.198E+02 0.235E+02 -.319E+01 0.257E+01 -.290E+01 -.429E-02 0.179E-02 -.116E-02
-.147E+02 0.152E+01 -.329E+02 0.159E+02 -.168E+01 0.352E+02 -.197E+01 0.315E+00 -.383E+01 0.274E-02 0.204E-02 -.734E-03
0.182E+02 0.247E+01 0.939E+01 -.259E+02 -.348E+01 -.996E+01 0.543E+01 0.746E+00 0.403E+00 -.250E-02 0.648E-04 0.150E-02
0.101E+01 -.845E-01 0.178E+01 -.995E+00 0.394E-01 -.175E+01 0.405E-02 -.263E-02 0.646E-02 -.354E-02 -.661E-03 -.603E-03
0.143E+01 -.239E+00 0.168E+01 -.142E+01 0.258E+00 -.167E+01 0.571E-02 0.135E-01 0.109E-01 -.566E-02 0.353E-03 0.256E-05
-.411E+00 -.151E+01 -.172E+01 0.361E+00 0.144E+01 0.171E+01 0.176E-01 0.140E-01 -.285E-01 0.233E-03 -.186E-02 0.233E-02
0.318E+01 0.266E+00 -.926E+00 -.307E+01 -.218E+00 0.863E+00 0.362E-01 0.165E-01 -.180E-01 0.121E-02 0.107E-02 0.986E-03
-.276E+01 -.995E+00 0.320E+01 0.290E+01 0.655E+00 -.290E+01 -.873E-03 -.361E-01 0.318E-01 0.156E-02 0.149E-02 -.197E-03
-.479E+00 0.386E+00 0.368E+01 0.515E+00 -.396E+00 -.362E+01 -.850E-02 0.922E-02 0.283E-01 0.302E-02 -.107E-02 -.530E-04
0.145E+01 -.262E+01 -.947E+00 -.145E+01 0.262E+01 0.946E+00 -.101E-02 -.403E-02 -.773E-02 0.374E-02 0.138E-02 -.132E-02
-.224E+01 -.358E+01 0.176E+01 0.203E+01 0.385E+01 -.200E+01 -.358E-01 0.242E-01 -.723E-01 0.147E-02 0.651E-03 0.172E-02
-.301E+01 -.419E+01 -.103E+02 0.326E+01 0.404E+01 0.106E+02 0.370E-01 -.446E-01 -.403E+00 -.341E-02 0.252E-03 0.188E-02
-.212E+02 -.452E+01 0.917E+01 0.288E+02 0.551E+01 -.895E+01 -.540E+01 -.714E+00 0.149E+00 -.287E-02 0.138E-03 0.114E-02
-.217E+02 0.301E+02 -.117E+02 0.249E+02 -.343E+02 0.136E+02 -.310E+01 0.406E+01 -.178E+01 0.274E-02 -.413E-02 -.153E-02
-----------------------------------------------------------------------------------------------
-.331E+01 0.270E-02 -.339E+02 -.711E-14 0.355E-13 0.888E-13 0.332E+01 0.309E-02 0.338E+02 0.216E-01 -.459E-02 0.533E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.007694 0.070494 0.045069
20.25992 2.70946 6.51267 0.049514 -0.017168 0.322983
8.40067 2.46407 10.70909 -0.280670 0.865537 0.006211
21.92519 7.82925 1.24057 -0.116747 0.176444 -0.068949
2.78576 15.59151 7.74112 0.010168 0.186713 0.233363
3.21382 12.04612 10.43410 0.696979 -0.199797 1.515387
15.05872 11.69425 9.27325 0.316953 -0.284504 0.252145
0.65459 9.86069 5.59960 -0.086488 0.337903 1.497733
11.66287 4.84823 3.09431 -0.097633 0.045750 0.055046
20.10235 2.44959 8.22789 0.103226 0.083032 -0.284926
16.29082 5.23245 12.74991 -1.879222 0.661782 1.562764
14.81153 2.46145 0.42379 -0.001087 0.084686 -0.031052
8.66074 8.07272 12.93870 -0.210307 -0.070912 -0.106310
8.31693 10.39825 17.20359 0.049876 0.074658 0.019190
10.68512 5.00668 3.67319 0.108052 -0.041145 -0.090647
9.97320 13.88343 1.06724 -0.047363 -0.100753 0.032427
6.06363 3.79523 2.14745 -0.045201 -0.013978 0.026000
3.55889 2.96864 10.69638 -0.016003 -0.196457 -0.261497
7.75891 4.43568 10.80327 0.455693 -0.871080 -0.075431
14.70677 5.76919 14.09886 1.609437 -0.513811 -1.630805
16.70770 9.50850 14.68860 -0.015464 -0.026433 -0.013667
0.60500 10.15443 6.77121 0.043243 -0.360846 -1.478162
8.45277 3.98896 10.60827 -0.226254 0.012753 0.096272
5.10370 7.63799 13.59332 0.266677 0.030980 -0.054551
15.79804 11.10119 9.94393 -0.292098 0.314617 -0.313020
3.77066 11.96088 11.51544 -0.788599 0.161012 -1.514338
11.91770 7.14912 11.57642 -2.247004 -0.262419 -0.173038
15.08404 15.11298 6.72900 0.019325 -0.048408 0.042986
17.90597 8.92434 6.54922 0.011528 0.032998 0.022626
-0.26633 6.38680 9.26871 -0.032897 -0.054772 -0.037395
0.36780 9.59923 11.98052 0.143605 0.065639 -0.080372
6.85060 13.61700 8.66337 0.143137 -0.374483 0.335260
2.30987 2.11593 3.59093 0.029991 -0.002635 0.087524
2.25263 12.67134 0.64489 -0.004894 -0.009230 -0.010714
8.18124 11.35406 10.51338 -0.241176 0.298705 -0.305494
12.64114 7.28298 13.02295 0.281296 -0.194488 -0.034789
12.62764 7.24677 11.61726 2.167862 0.284578 0.369851
0.57436 6.97962 1.61424 0.114850 -0.144963 0.042317
-----------------------------------------------------------------------------------
total drift: 0.031824 0.001197 0.008083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.3458550797 eV
energy without entropy= -54.9334264493 energy(sigma->0) = -55.87504554
d Force = 0.1122999E+01[ 0.853E+00, 0.139E+01] d Energy = 0.1125111E+01-0.211E-02
d Force =-0.3014117E+02[-0.332E+02,-0.270E+02] d Ewald =-0.3006094E+02-0.802E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.175E+01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 64.1314
eigenvalue spectrum of G is478.3237 79.4279 70.5771 7.1872 2.4273 1.0906 1.0906 0.3537 0.5580 0.2777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2164867E+00 (-0.2179508E+01)
number of electron 88.0000022 magnetization
augmentation part 1.9387673 magnetization
free energy = -0.561293601701E+02 energy without entropy= -0.547584851388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) :-0.2186238E+02 (-0.4876967E+01)
number of electron 88.0000070 magnetization
augmentation part 0.3153659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0688
0.0688
free energy = -0.779917406279E+02 energy without entropy= -0.776788810586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1505331E+02 (-0.6111668E+00)
number of electron 88.0000030 magnetization
augmentation part 2.9189309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0724
0.0724 0.0724
free energy = -0.629384298108E+02 energy without entropy= -0.628213300139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5091377E+01 (-0.1165664E+01)
number of electron 88.0000010 magnetization
augmentation part 1.1923503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0620
0.0780 0.0780 0.0300
free energy = -0.578470528032E+02 energy without entropy= -0.570245424617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1069904E+01 (-0.2422830E+00)
number of electron 88.0000041 magnetization
augmentation part 2.0703793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0507
0.0728 0.0728 0.0286 0.0286
free energy = -0.567771487462E+02 energy without entropy= -0.560592264818E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2491533E+00 (-0.2197285E+00)
number of electron 88.0000009 magnetization
augmentation part 1.9757896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0570
0.0771 0.0771 0.0637 0.0486 0.0186
free energy = -0.565279954494E+02 energy without entropy= -0.555795590102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4949047E+00 (-0.5317034E+00)
number of electron 88.0000050 magnetization
augmentation part 1.9161061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0752
0.1305 0.1305 0.0978 0.0492 0.0276 0.0155
free energy = -0.570229001843E+02 energy without entropy= -0.560894916438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6218308E+00 (-0.4517303E+00)
number of electron 88.0000028 magnetization
augmentation part 1.6785196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0761
0.1612 0.1612 0.0945 0.0455 0.0279 0.0267 0.0156
free energy = -0.576447309374E+02 energy without entropy= -0.568707974277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1002209E+01 (-0.2413883E+00)
number of electron 88.0000046 magnetization
augmentation part 1.8936962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0734
0.1703 0.1703 0.0716 0.0716 0.0343 0.0343 0.0162 0.0185
free energy = -0.566425218540E+02 energy without entropy= -0.554961435260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4513344E+00 (-0.1326002E+00)
number of electron 88.0000028 magnetization
augmentation part 1.6786394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0713
0.1753 0.1753 0.0788 0.0788 0.0373 0.0373 0.0262 0.0165 0.0165
free energy = -0.561911874747E+02 energy without entropy= -0.548336830477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3123269E-01 (-0.3974033E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8905441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0739
0.1890 0.1890 0.0836 0.0836 0.0512 0.0512 0.0288 0.0288 0.0165 0.0173
free energy = -0.561599547869E+02 energy without entropy= -0.549560631356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1208972E-01 (-0.3503461E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8412409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0818
0.2310 0.2310 0.0950 0.0950 0.0619 0.0619 0.0332 0.0332 0.0246 0.0168
0.0168
free energy = -0.561478650696E+02 energy without entropy= -0.549303101044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 13) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8324739E-01 (-0.1712725E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8591949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0900
0.2813 0.2813 0.1060 0.1060 0.0688 0.0688 0.0396 0.0396 0.0297 0.0253
0.0166 0.0170
free energy = -0.560646176772E+02 energy without entropy= -0.547925162573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3219688E-01 (-0.5875781E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9226273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0864
0.2791 0.2791 0.1094 0.1094 0.0696 0.0696 0.0446 0.0446 0.0304 0.0304
0.0166 0.0170 0.0239
free energy = -0.560968145543E+02 energy without entropy= -0.548281709223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8322844E-01 (-0.1912486E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9088831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0824
0.2752 0.2752 0.1068 0.1068 0.0630 0.0630 0.0515 0.0515 0.0366 0.0366
0.0289 0.0250 0.0166 0.0170
free energy = -0.560135861182E+02 energy without entropy= -0.546937938547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5645105E-02 (-0.5632214E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8798059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0849
0.2677 0.2677 0.1055 0.1055 0.0976 0.0976 0.0672 0.0672 0.0394 0.0394
0.0166 0.0170 0.0303 0.0303 0.0244
free energy = -0.560192312235E+02 energy without entropy= -0.547004009595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1803713E-01 (-0.2225027E-02)
number of electron 88.0000028 magnetization
augmentation part 1.9398600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1279
0.4083 0.4083 0.2953 0.2953 0.1062 0.1062 0.0969 0.0732 0.0586 0.0166
0.0170 0.0418 0.0245 0.0337 0.0337 0.0305
free energy = -0.560372683513E+02 energy without entropy= -0.546856876972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1834464E+00 (-0.8207867E-01)
number of electron 88.0000029 magnetization
augmentation part 1.6485333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.3752 0.3752 0.3962 0.3962 0.1086 0.1086 0.0961 0.0961 0.0575 0.0513
0.0166 0.0170 0.0394 0.0245 0.0336 0.0336 0.0305
free energy = -0.562207147421E+02 energy without entropy= -0.548967616330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1374091E+00 (-0.7022533E-01)
number of electron 88.0000028 magnetization
augmentation part 1.9330697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1307
0.4126 0.4126 0.3713 0.3713 0.1095 0.1095 0.0996 0.0996 0.0622 0.0546
0.0546 0.0166 0.0170 0.0396 0.0245 0.0335 0.0335 0.0305
free energy = -0.560833056495E+02 energy without entropy= -0.547666888205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.9922752E-02 (-0.1414066E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8848926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1404
0.5542 0.3600 0.3600 0.3138 0.3138 0.1069 0.1069 0.1075 0.0864 0.0580
0.0580 0.0475 0.0166 0.0170 0.0245 0.0390 0.0305 0.0335 0.0335
free energy = -0.560733828973E+02 energy without entropy= -0.546672659580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1546023E-01 (-0.7519991E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9463878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1588
0.9452 0.3644 0.3644 0.3255 0.3255 0.1070 0.1070 0.1075 0.1075 0.0630
0.0630 0.0526 0.0483 0.0166 0.0170 0.0245 0.0387 0.0335 0.0335 0.0305
free energy = -0.560888431284E+02 energy without entropy= -0.547365421154E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4245643E-02 (-0.1183514E-01)
number of electron 88.0000026 magnetization
augmentation part 1.8731130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
1.0584 0.3661 0.3661 0.3581 0.3581 0.1246 0.1246 0.1064 0.1064 0.0705
0.0705 0.0576 0.0166 0.0170 0.0471 0.0245 0.0305 0.0335 0.0335 0.0385
0.0426
free energy = -0.560930887711E+02 energy without entropy= -0.546836605429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3690734E-02 (-0.9250740E-02)
number of electron 88.0000026 magnetization
augmentation part 1.8724713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1605
0.9740 0.3696 0.3696 0.3948 0.3948 0.1353 0.1353 0.1061 0.1061 0.0769
0.0723 0.0166 0.0170 0.0572 0.0499 0.0475 0.0475 0.0245 0.0387 0.0335
0.0335 0.0305
free energy = -0.560893980372E+02 energy without entropy= -0.546694634386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1130675E-02 (-0.3035210E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8533466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1549
0.9347 0.4067 0.4067 0.3713 0.3713 0.1352 0.1352 0.1057 0.1057 0.0734
0.0734 0.0581 0.0534 0.0534 0.0166 0.0170 0.0471 0.0245 0.0305 0.0336
0.0336 0.0392 0.0367
free energy = -0.560882673622E+02 energy without entropy= -0.546611404436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4396147E-02 (-0.4209632E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8615010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1545
0.8525 0.4175 0.4175 0.3789 0.3789 0.1278 0.1278 0.1257 0.1257 0.1071
0.1071 0.0734 0.0734 0.0166 0.0170 0.0547 0.0547 0.0245 0.0305 0.0335
0.0335 0.0386 0.0455 0.0455
free energy = -0.560926635094E+02 energy without entropy= -0.546613591920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1301802E-02 (-0.3663094E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8700614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1526
0.8653 0.3809 0.3809 0.3957 0.3957 0.1607 0.1607 0.1291 0.1291 0.1061
0.1061 0.0752 0.0752 0.0574 0.0567 0.0567 0.0166 0.0170 0.0245 0.0305
0.0335 0.0335 0.0386 0.0462 0.0437
free energy = -0.560939653118E+02 energy without entropy= -0.546619186451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2671277E-02 (-0.3349798E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8611992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1471
0.8636 0.3812 0.3812 0.3961 0.3961 0.1616 0.1616 0.1288 0.1288 0.1062
0.1062 0.0753 0.0753 0.0574 0.0566 0.0566 0.0166 0.0170 0.0245 0.0305
0.0335 0.0335 0.0386 0.0460 0.0440 0.0078
free energy = -0.560966365884E+02 energy without entropy= -0.546562851658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 28) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1553214E-03 (-0.1905747E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8599373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1556
0.8805 0.3985 0.3985 0.3772 0.3772 0.2589 0.2589 0.1082 0.1295 0.1295
0.1059 0.1059 0.0789 0.0789 0.0166 0.0170 0.0626 0.0579 0.0579 0.0245
0.0305 0.0335 0.0335 0.0503 0.0386 0.0453 0.0453
free energy = -0.560967919098E+02 energy without entropy= -0.546525804690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1983234E-02 (-0.2271514E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8540995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1613
0.8922 0.4212 0.4212 0.3779 0.3779 0.3045 0.3045 0.1465 0.1280 0.1280
0.1271 0.1055 0.1055 0.0797 0.0797 0.0166 0.0170 0.0621 0.0597 0.0548
0.0548 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453
free energy = -0.560987751434E+02 energy without entropy= -0.546470953691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 30) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1520478E-02 (-0.1120599E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8617026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1720
0.8424 0.5207 0.5207 0.3968 0.3968 0.3506 0.3506 0.2230 0.1708 0.1266
0.1266 0.1057 0.1057 0.0834 0.0787 0.0787 0.0166 0.0170 0.0245 0.0580
0.0580 0.0541 0.0541 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453
free energy = -0.560972546650E+02 energy without entropy= -0.546484996838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1713395E-02 (-0.1239823E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8533700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.7419 0.5645 0.5645 0.4430 0.4430 0.3559 0.3559 0.2139 0.2139 0.1781
0.1197 0.1197 0.1058 0.1058 0.0784 0.0784 0.0668 0.0166 0.0170 0.0587
0.0587 0.0543 0.0543 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453
free energy = -0.560955412701E+02 energy without entropy= -0.546552043609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 32) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3021910E-02 (-0.1160876E-02)
number of electron 88.0000026 magnetization
augmentation part 1.8663314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2002
1.0459 1.0459 0.5078 0.5078 0.3600 0.3600 0.3356 0.3028 0.3028 0.1822
0.1232 0.1232 0.1057 0.1057 0.0785 0.0785 0.0166 0.0170 0.0743 0.0245
0.0305 0.0335 0.0335 0.0386 0.0591 0.0591 0.0554 0.0554 0.0453 0.0453
0.0514
free energy = -0.560985631801E+02 energy without entropy= -0.546579184799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7373645E-02 (-0.2053065E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8529877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.3559 1.3559 0.4633 0.4633 0.3616 0.3616 0.3973 0.3193 0.3193 0.1831
0.1252 0.1252 0.1057 0.1057 0.1189 0.0786 0.0786 0.0166 0.0170 0.0730
0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453 0.0580 0.0580 0.0555
0.0555 0.0524
free energy = -0.561059368252E+02 energy without entropy= -0.546435761902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1207234E-02 (-0.1394906E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8560371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2207
1.4152 1.4152 0.4825 0.4625 0.4625 0.3619 0.3619 0.3074 0.3074 0.1834
0.1873 0.1214 0.1214 0.1057 0.1057 0.0855 0.0797 0.0797 0.0166 0.0170
0.0722 0.0245 0.0305 0.0335 0.0335 0.0386 0.0584 0.0584 0.0551 0.0551
0.0453 0.0453 0.0511
free energy = -0.561047295907E+02 energy without entropy= -0.546453643302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5970684E-02 (-0.1451941E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8631453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2175
1.4904 1.2398 0.5686 0.4669 0.4669 0.3615 0.3615 0.3056 0.3056 0.1836
0.2254 0.1221 0.1221 0.1057 0.1057 0.1085 0.0787 0.0787 0.0166 0.0170
0.0733 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453 0.0616 0.0580
0.0580 0.0559 0.0559 0.0516
free energy = -0.560987589066E+02 energy without entropy= -0.546502294816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 36) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.7093151E-03 (-0.8298330E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8742346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2342
1.9700 0.8511 0.8511 0.4770 0.4770 0.4480 0.3597 0.3597 0.3021 0.3021
0.1837 0.2141 0.1222 0.1222 0.1057 0.1057 0.0954 0.0789 0.0789 0.0166
0.0170 0.0731 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453 0.0584
0.0584 0.0549 0.0549 0.0576 0.0509
free energy = -0.560980495915E+02 energy without entropy= -0.546573972843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6899416E-03 (-0.3601441E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8727600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2376
2.0534 0.9110 0.9110 0.4786 0.4786 0.4879 0.3596 0.3596 0.2959 0.2959
0.1837 0.2120 0.1219 0.1219 0.1057 0.1057 0.1211 0.0993 0.0788 0.0788
0.0166 0.0170 0.0731 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453
0.0583 0.0583 0.0549 0.0549 0.0576 0.0510
free energy = -0.560987395330E+02 energy without entropy= -0.546646875964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 38) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9022255E-03 (-0.1370015E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8732608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
2.0982 0.9506 0.9506 0.4820 0.4820 0.5093 0.3598 0.3598 0.2849 0.2849
0.1838 0.2336 0.2336 0.1227 0.1227 0.1057 0.1057 0.0995 0.0166 0.0170
0.0788 0.0788 0.0245 0.0305 0.0335 0.0335 0.0726 0.0711 0.0386 0.0453
0.0453 0.0582 0.0582 0.0549 0.0549 0.0578 0.0509
free energy = -0.560996417586E+02 energy without entropy= -0.546658997705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1114383E-02 (-0.1599908E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8680812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
2.0737 0.8783 0.8783 0.6343 0.5169 0.4806 0.4806 0.3605 0.3605 0.2928
0.2928 0.1838 0.2160 0.1312 0.1221 0.1221 0.1057 0.1057 0.0936 0.0788
0.0788 0.0166 0.0170 0.0732 0.0245 0.0305 0.0335 0.0335 0.0386 0.0453
0.0453 0.0581 0.0581 0.0584 0.0550 0.0550 0.0510 0.0542
free energy = -0.561007561416E+02 energy without entropy= -0.546592714541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2791976E-02 (-0.2900499E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8623237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2396
2.0418 0.8324 0.7397 0.7397 0.6703 0.4766 0.4766 0.3607 0.3607 0.2935
0.2935 0.1838 0.2123 0.1441 0.1221 0.1221 0.1057 0.1057 0.0915 0.0787
0.0787 0.0166 0.0170 0.0245 0.0732 0.0305 0.0335 0.0335 0.0386 0.0453
0.0453 0.0606 0.0606 0.0607 0.0574 0.0574 0.0547 0.0547 0.0509
free energy = -0.561035481176E+02 energy without entropy= -0.546545163117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1592348E-02 (-0.2409435E-04)
number of electron 88.0000027 magnetization
augmentation part 1.8627678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2433
1.9529 1.3072 0.6806 0.6806 0.6569 0.4622 0.4622 0.3610 0.3610 0.2944
0.2944 0.1838 0.1759 0.1759 0.1267 0.1267 0.1057 0.1057 0.1134 0.1134
0.0860 0.0786 0.0786 0.0166 0.0170 0.0733 0.0245 0.0305 0.0335 0.0335
0.0386 0.0453 0.0453 0.0582 0.0582 0.0583 0.0550 0.0550 0.0510 0.0542
free energy = -0.561019557700E+02 energy without entropy= -0.546523235465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 42) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.1037476E-02 (-0.2896760E-05)
number of electron 88.0000027 magnetization
augmentation part 1.8624840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
1.9450 1.3672 0.7077 0.7077 0.6431 0.4622 0.4622 0.3610 0.3610 0.2938
0.2938 0.1838 0.2078 0.2078 0.0948 0.1305 0.1230 0.1230 0.1057 0.1057
0.0999 0.0788 0.0788 0.0166 0.0170 0.0782 0.0734 0.0245 0.0305 0.0335
0.0335 0.0386 0.0453 0.0453 0.0583 0.0583 0.0577 0.0550 0.0550 0.0510
0.0550
free energy = -0.561009182939E+02 energy without entropy= -0.546509969445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 43) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.3785797E-03 (-0.7619561E-06)
number of electron 88.0000027 magnetization
augmentation part 1.8625267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
1.9849 1.2870 0.7037 0.7037 0.6588 0.4592 0.4592 0.3610 0.3610 0.2930
0.2927 0.2927 0.1838 0.2240 0.2240 0.1919 0.1416 0.1222 0.1222 0.1057
0.1057 0.0949 0.0788 0.0788 0.0166 0.0170 0.0729 0.0729 0.0245 0.0305
0.0335 0.0335 0.0386 0.0453 0.0453 0.0584 0.0584 0.0510 0.0549 0.0549
0.0570 0.0557
free energy = -0.561005397142E+02 energy without entropy= -0.546506273156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 44) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.7014699E-03 (-0.3964382E-05)
number of electron 88.0000027 magnetization
augmentation part 1.8627089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
2.1103 1.0583 1.0039 0.8448 0.7245 0.7245 0.4614 0.4614 0.4416 0.4416
0.3609 0.3609 0.2937 0.2937 0.2671 0.1838 0.2167 0.1379 0.1224 0.1224
0.1057 0.1057 0.0957 0.0788 0.0788 0.0166 0.0170 0.0735 0.0735 0.0245
0.0305 0.0335 0.0335 0.0386 0.0453 0.0453 0.0584 0.0584 0.0510 0.0549
0.0549 0.0572 0.0556
free energy = -0.560998382444E+02 energy without entropy= -0.546507618855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1623225E-02 (-0.5162408E-04)
number of electron 88.0000027 magnetization
augmentation part 1.8642032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
2.1597 1.8419 0.9216 0.9216 0.7716 0.7716 0.4873 0.4873 0.4522 0.4522
0.3607 0.3607 0.2934 0.2934 0.1838 0.2577 0.2577 0.2107 0.1380 0.1224
0.1224 0.1057 0.1057 0.0956 0.0166 0.0170 0.0788 0.0788 0.0245 0.0735
0.0735 0.0305 0.0335 0.0335 0.0386 0.0453 0.0453 0.0584 0.0584 0.0510
0.0549 0.0549 0.0572 0.0556
free energy = -0.560982150190E+02 energy without entropy= -0.546514430491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5347146E-02 (-0.1184651E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8776723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2720
1.9830 1.2923 1.0479 0.6920 0.6920 0.4877 0.4877 0.5537 0.3411 0.3411
0.3056 0.3056 0.3807 0.3338 0.2282 0.1708 0.1360 0.0055 0.0915 0.0915
0.0295 0.0295 0.0187 0.0187 0.0192 0.0290 0.0290 0.0343 0.0777 0.0730
0.0730 0.0434 0.0526 0.0526 0.0506 0.0528 0.0587 0.0580 0.0572 0.0544
free energy = -0.560928678734E+02 energy without entropy= -0.546625799821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 47) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6057424E-02 (-0.5846562E-04)
number of electron 88.0000027 magnetization
augmentation part 1.8709216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
3.4417 2.0133 0.8798 0.8798 0.5503 0.5503 0.5036 0.5036 0.3867 0.3867
0.4469 0.3242 0.3242 0.3718 0.2898 0.2221 0.0404 0.1374 0.1005 0.0902
0.0902 0.0160 0.0160 0.0182 0.0251 0.0301 0.0301 0.0322 0.0322 0.0732
0.0732 0.0705 0.0427 0.0518 0.0518 0.0506 0.0520 0.0552 0.0587 0.0573
0.0573
free energy = -0.560989252974E+02 energy without entropy= -0.546639330243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2313248E-02 (-0.4246895E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8800424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3405
3.4513 1.9028 1.0717 1.0717 0.5945 0.5945 0.4424 0.4424 0.4708 0.4708
0.4495 0.4495 0.4188 0.3629 0.2595 0.2595 0.2188 0.0351 0.1365 0.1242
0.0910 0.0910 0.0164 0.0164 0.0186 0.0289 0.0289 0.0270 0.0270 0.0332
0.0736 0.0726 0.0726 0.0433 0.0520 0.0520 0.0506 0.0518 0.0554 0.0584
0.0573 0.0573
free energy = -0.560966120496E+02 energy without entropy= -0.546729068877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 49) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2370269E-02 (-0.7857350E-04)
number of electron 88.0000027 magnetization
augmentation part 1.8846697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.7799 2.0290 1.1863 1.1863 0.6279 0.6279 0.3827 0.5394 0.4770 0.4770
0.4574 0.4574 0.3982 0.3982 0.3397 0.1391 0.1391 0.2528 0.2138 0.1370
0.1005 0.0179 0.0179 0.0190 0.0220 0.0220 0.0295 0.0295 0.0860 0.0799
0.0799 0.0351 0.0745 0.0723 0.0424 0.0492 0.0492 0.0625 0.0503 0.0585
0.0585 0.0574 0.0546
free energy = -0.560989823183E+02 energy without entropy= -0.546773407591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7029625E-03 (-0.1005185E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8874419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3562
2.9666 2.0276 1.2472 1.2472 0.7343 0.7343 0.6406 0.6406 0.4884 0.4884
0.5001 0.5001 0.4087 0.4087 0.3712 0.3433 0.2426 0.0765 0.2040 0.1371
0.1028 0.0865 0.0865 0.0178 0.0178 0.0731 0.0731 0.0767 0.0767 0.0178
0.0233 0.0233 0.0306 0.0306 0.0335 0.0705 0.0432 0.0534 0.0534 0.0576
0.0576 0.0556 0.0520 0.0509
free energy = -0.560996852808E+02 energy without entropy= -0.546827505328E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 51) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8731396E-03 (-0.6620204E-04)
number of electron 88.0000027 magnetization
augmentation part 1.8910032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3366
2.6128 1.8978 1.3202 1.3202 1.0433 0.5199 0.5199 0.4430 0.4430 0.4628
0.4628 0.3106 0.2506 0.2506 0.0916 0.1481 0.1481 0.1030 0.1030 0.0145
0.0193 0.0193 0.0175 0.0878 0.0852 0.0304 0.0321 0.0321 0.0777 0.0698
0.0698 0.0375 0.0434 0.0474 0.0474 0.0613 0.0535 0.0553 0.0553 0.0571
free energy = -0.561005584204E+02 energy without entropy= -0.546866456530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 52) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9088860E-03 (-0.1332977E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8873946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3574
3.2265 1.9125 1.3389 1.3389 0.7948 0.7948 0.6659 0.6659 0.3574 0.3574
0.4044 0.3093 0.3093 0.3162 0.3162 0.0847 0.1614 0.1407 0.0919 0.0819
0.0819 0.0850 0.0114 0.0190 0.0190 0.0184 0.0184 0.0723 0.0682 0.0682
0.0355 0.0355 0.0378 0.0397 0.0476 0.0476 0.0613 0.0527 0.0542 0.0556
0.0570
free energy = -0.561014673064E+02 energy without entropy= -0.546798871857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 53) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1580484E-03 (-0.8839869E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8919938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
3.1829 1.9030 1.3756 1.3756 0.8939 0.8939 0.7318 0.7318 0.4978 0.4978
0.4999 0.3979 0.3263 0.3263 0.2594 0.2228 0.2228 0.0841 0.1388 0.0914
0.0892 0.0892 0.0121 0.0187 0.0187 0.0188 0.0188 0.0346 0.0346 0.0313
0.0745 0.0689 0.0689 0.0423 0.0423 0.0587 0.0587 0.0465 0.0503 0.0548
0.0579 0.0569
free energy = -0.561013092579E+02 energy without entropy= -0.546843321555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 54) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4891897E-03 (-0.4244360E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8924051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3736
2.7105 1.9029 1.5394 1.5394 0.9115 0.9115 0.7572 0.7572 0.5306 0.5306
0.4722 0.4142 0.2994 0.2994 0.3355 0.2736 0.2736 0.1079 0.2313 0.1393
0.0937 0.0830 0.0830 0.0115 0.0141 0.0187 0.0187 0.0207 0.0479 0.0479
0.0318 0.0352 0.0352 0.0714 0.0697 0.0697 0.0469 0.0469 0.0503 0.0547
0.0569 0.0569 0.0607
free energy = -0.561017984476E+02 energy without entropy= -0.546887714309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 55) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2223179E-03 (-0.4327117E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8941677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3868
2.6094 2.1250 1.4861 1.4861 1.4006 0.7684 0.7684 0.6908 0.6908 0.6054
0.4620 0.4620 0.4233 0.1434 0.3191 0.3191 0.3326 0.2865 0.2332 0.1689
0.1398 0.0932 0.0828 0.0828 0.0114 0.0152 0.0183 0.0203 0.0203 0.0330
0.0330 0.0318 0.0356 0.0356 0.0707 0.0707 0.0706 0.0472 0.0472 0.0505
0.0543 0.0594 0.0577 0.0568
free energy = -0.561020207656E+02 energy without entropy= -0.546925611956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 56) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2534179E-03 (-0.3787167E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8922184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
1.4136 1.2540 1.2540 1.0733 0.8507 0.8507 0.6527 0.6527 0.4963 0.4963
0.4312 0.3305 0.3305 0.3599 0.2994 0.2669 0.1736 0.1358 0.1189 0.0939
0.0122 0.0122 0.0180 0.0180 0.0724 0.0724 0.0264 0.0322 0.0322 0.0353
0.0703 0.0703 0.0714 0.0473 0.0473 0.0500 0.0591 0.0565 0.0565 0.0554
free energy = -0.561017673477E+02 energy without entropy= -0.546893913432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 57) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2255728E-03 (-0.3822654E-04)
number of electron 88.0000028 magnetization
augmentation part 1.8880183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3188
1.4913 1.2358 1.2358 0.7001 0.7001 0.9656 0.9323 0.9323 0.5601 0.5601
0.4141 0.4141 0.3317 0.3317 0.3598 0.2935 0.2624 0.1494 0.1353 0.0931
0.0800 0.0800 0.0119 0.0119 0.0179 0.0179 0.0726 0.0726 0.0277 0.0292
0.0383 0.0383 0.0670 0.0384 0.0438 0.0499 0.0499 0.0597 0.0569 0.0539
0.0553
free energy = -0.561019929205E+02 energy without entropy= -0.546861007046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 58) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.1698128E-04 (-0.5801829E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8900528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
1.8631 1.2964 1.2964 0.9811 0.9811 0.7151 0.7151 0.7870 0.6420 0.6420
0.5569 0.4232 0.4232 0.4156 0.3554 0.2952 0.1778 0.1778 0.1362 0.1277
0.1277 0.0916 0.0735 0.0735 0.0115 0.0123 0.0177 0.0177 0.0218 0.0363
0.0363 0.0342 0.0328 0.0689 0.0656 0.0637 0.0473 0.0497 0.0497 0.0569
0.0545 0.0555
free energy = -0.561019759392E+02 energy without entropy= -0.546876856877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1776171E-04 (-0.9503436E-06)
number of electron 88.0000028 magnetization
augmentation part 1.8894952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3603
1.9201 1.9201 1.0927 1.2339 1.2339 0.9949 0.7847 0.7847 0.4715 0.6003
0.4787 0.4787 0.4237 0.3600 0.3600 0.3419 0.2929 0.2402 0.1525 0.1525
0.1365 0.0921 0.0115 0.0128 0.0174 0.0174 0.0744 0.0744 0.0744 0.0695
0.0695 0.0223 0.0358 0.0358 0.0312 0.0362 0.0436 0.0489 0.0489 0.0533
0.0572 0.0572 0.0556
free energy = -0.561019937010E+02 energy without entropy= -0.546878554367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1888664E-05 (-0.4911907E-05)
number of electron 88.0000028 magnetization
augmentation part 1.8894952 magnetization
free energy = -0.561019955896E+02 energy without entropy= -0.546892883855E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0894 2 -94.4881 3 -62.5916 4 -62.0666 5 -62.9308
6 -62.2079 7 -62.1417 8 -62.1395 9 -62.0987 10 -60.1891
11 -80.2020 12 -80.0363 13 -79.9332 14 -79.9829 15 -43.3640
16 -41.8740 17 -41.4941 18 -41.4463 19 -43.8478 20 -42.3763
21 -41.6900 22 -42.6966 23 -43.7984 24 -41.7765 25 -43.0199
26 -42.5786 27 -43.8278 28 -41.6494 29 -41.4706 30 -41.6160
31 -41.5195 32 -41.6526 33 -41.4700 34 -41.5856 35 -41.8029
36 -43.2138 37 -43.8778 38 -43.5496
E-fermi : -5.7913 XC(G=0): -2.0801 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7939 2.00000
2 -20.6716 2.00000
3 -20.6573 2.00000
4 -20.6461 2.00000
5 -16.4700 2.00000
6 -16.3484 2.00000
7 -16.1189 2.00000
8 -15.8641 2.00000
9 -15.7787 2.00000
10 -15.6002 2.00000
11 -15.3615 2.00000
12 -14.2527 2.00000
13 -12.9189 2.00000
14 -12.7286 2.00000
15 -11.2170 2.00000
16 -9.3122 2.00000
17 -8.0927 2.00000
18 -8.0650 2.00000
19 -8.0626 2.00000
20 -8.0614 2.00000
21 -8.0493 2.00000
22 -7.0131 2.00000
23 -6.1585 2.02619
24 -5.9846 2.04253
25 -5.9537 1.98607
26 -5.9303 1.91635
27 -5.9178 1.86824
28 -5.9085 1.82711
29 -5.9002 1.78718
30 -5.8817 1.68527
31 -5.8729 1.63120
32 -5.8701 1.61312
33 -5.8653 1.58108
34 -5.8527 1.49365
35 -5.8476 1.45620
36 -5.8443 1.43135
37 -5.8395 1.39475
38 -5.8349 1.35945
39 -5.8347 1.35803
40 -5.8192 1.23342
41 -5.8172 1.21686
42 -5.8004 1.07659
43 -5.7937 1.02018
44 -5.7934 1.01740
45 -5.7863 0.95746
46 -5.7831 0.93087
47 -5.7780 0.88804
48 -5.7517 0.67234
49 -5.7469 0.63411
50 -5.7455 0.62350
51 -5.7382 0.56757
52 -5.7331 0.52986
53 -5.7241 0.46514
54 -5.7187 0.42839
55 -5.7169 0.41609
56 -5.7156 0.40728
57 -5.7124 0.38614
58 -5.7106 0.37487
59 -5.7084 0.36047
60 -5.7028 0.32618
61 -5.6967 0.29037
62 -5.6943 0.27666
63 -5.6837 0.21921
64 -5.6756 0.17957
65 -5.6547 0.09222
66 -5.5929 -0.04854
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.985 27.893 0.000 0.000 0.000 0.001 0.000 0.000
27.893 38.934 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.399 0.000 0.001 8.209 0.000
0.000 0.000 0.001 0.000 4.397 0.001 0.000 8.207
0.001 0.001 8.207 0.001 0.001 15.326 0.001 0.002
0.000 0.000 0.001 8.209 0.000 0.001 15.329 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.512 0.190 -0.027 0.003 0.005 0.004 0.001 -0.001
0.190 0.025 0.009 -0.006 -0.003 0.001 -0.000 -0.000
-0.027 0.009 0.485 -0.024 -0.035 0.030 -0.001 -0.001
0.003 -0.006 -0.024 0.430 -0.000 -0.001 0.028 -0.000
0.005 -0.003 -0.035 -0.000 0.507 -0.001 -0.000 0.031
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -216.21733 -251.61411 -99.34309 -105.84869 -73.50854 -22.06304
Hartree 757.23978 742.65569 791.73850 -63.13947 -44.36065 -24.89271
E(xc) -295.98997 -296.29351 -295.56480 -0.52659 -0.15457 0.19932
Local -1412.13349 -1360.48284 -1575.69886 168.00801 121.68747 38.72363
n-local -20.44551 -14.11493 -17.04085 2.81760 1.13817 -3.99682
augment 11.22648 11.79964 11.46694 0.19855 -0.09915 0.67088
Kinetic 1157.61739 1149.36124 1161.58931 0.53438 -4.60920 12.20557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7963574 -12.7825403 -16.9465484 2.0437946 0.0935334 0.8468408
in kB -4.1418250 -4.1373528 -5.4851264 0.6615195 0.0302741 0.2740988
external PRESSURE = -4.5881014 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.254E+01 -.801E+00 0.865E+01 -.257E+01 0.617E+00 -.872E+01 0.390E-01 0.249E+00 0.119E+00 -.963E-03 0.605E-02 0.600E-03
0.187E+00 -.114E+02 0.814E+02 -.745E+00 0.104E+02 -.753E+02 0.590E+00 0.982E+00 -.555E+01 0.483E-02 -.308E-02 -.456E-02
-.408E+01 0.367E+02 0.114E+01 0.478E+01 -.429E+02 -.942E+00 -.950E+00 0.706E+01 -.199E+00 -.134E-02 -.820E-02 -.309E-02
0.182E+02 -.185E+02 0.121E+02 -.287E+02 0.321E+02 -.180E+02 0.101E+02 -.132E+02 0.570E+01 0.433E-02 0.367E-02 0.422E-02
-.382E+01 -.282E+01 0.723E+01 0.380E+01 0.240E+01 -.763E+01 0.222E-01 0.633E+00 0.653E+00 0.253E-03 -.101E-01 -.531E-02
0.145E+02 -.141E+01 0.119E+02 -.211E+02 0.244E+01 -.252E+02 0.741E+01 -.127E+01 0.151E+02 0.614E-05 0.555E-02 -.617E-02
0.132E+02 -.165E+02 0.176E+02 -.241E+02 0.247E+02 -.270E+02 0.114E+02 -.867E+01 0.986E+01 0.140E-02 -.179E-02 -.971E-04
0.334E+01 0.229E+01 0.230E+02 -.257E+01 -.604E+01 -.377E+02 -.865E+00 0.414E+01 0.165E+02 0.173E-02 0.423E-02 0.399E-03
-.198E+02 0.581E+01 -.129E+01 0.349E+02 -.814E+01 -.759E+01 -.152E+02 0.236E+01 0.891E+01 -.290E-02 0.377E-02 0.128E-02
0.114E+02 0.129E+02 -.638E+02 -.119E+02 -.139E+02 0.690E+02 0.598E+00 0.116E+01 -.575E+01 0.479E-02 -.600E-02 0.152E-02
-.299E+02 -.417E+01 0.203E+02 0.334E+02 0.252E+01 -.229E+02 -.516E+01 0.223E+01 0.394E+01 0.564E-02 0.538E-02 -.440E-02
-.676E+01 0.354E+02 -.170E+02 0.700E+01 -.355E+02 0.169E+02 -.242E+00 0.228E+00 0.877E-01 0.910E-03 -.485E-02 0.645E-02
0.598E+01 -.582E+01 0.280E+00 -.585E+01 0.636E+01 0.545E+00 -.336E+00 -.626E+00 -.933E+00 -.177E-02 0.903E-02 -.345E-02
0.781E+00 -.160E+02 -.163E+02 -.810E+00 0.159E+02 0.158E+02 0.780E-01 0.109E+00 0.489E+00 -.653E-02 0.872E-03 -.200E-02
0.320E+02 -.376E+01 -.213E+02 -.364E+02 0.445E+01 0.239E+02 0.442E+01 -.721E+00 -.260E+01 0.288E-02 -.933E-04 -.186E-02
-.145E+01 -.300E+01 -.491E+00 0.141E+01 0.287E+01 0.525E+00 0.191E-02 0.261E-01 -.188E-02 -.337E-03 -.336E-04 -.113E-03
0.183E+01 0.224E+01 -.490E+00 -.187E+01 -.226E+01 0.492E+00 0.562E-02 0.821E-02 0.233E-01 -.102E-02 -.224E-03 0.715E-03
0.166E+01 -.169E+01 -.363E+01 -.170E+01 0.150E+01 0.340E+01 0.187E-01 -.173E-01 -.453E-01 -.109E-02 -.248E-02 -.170E-02
0.187E+02 -.159E+02 -.333E+01 -.211E+02 0.171E+02 0.408E+01 0.295E+01 -.207E+01 -.859E+00 -.181E-02 0.550E-02 0.598E-04
0.877E+01 -.773E+01 -.111E+02 -.755E+01 0.730E+01 0.980E+01 0.121E+00 0.146E-01 -.218E+00 -.883E-03 0.201E-02 0.957E-03
-.162E+01 -.471E+01 -.254E+01 0.162E+01 0.467E+01 0.253E+01 -.115E-01 0.121E-01 -.650E-02 0.800E-03 0.962E-03 0.119E-03
0.307E+01 -.853E+01 -.327E+02 -.320E+01 0.913E+01 0.351E+02 0.178E+00 -.103E+01 -.409E+01 0.105E-02 0.137E-03 -.566E-02
-.141E+02 -.880E+01 0.643E+01 0.168E+02 0.794E+01 -.717E+01 -.308E+01 0.879E+00 0.878E+00 -.754E-04 0.779E-02 -.917E-03
0.691E+01 0.179E+01 -.166E+01 -.662E+01 -.175E+01 0.162E+01 -.251E-01 -.119E-01 -.205E-01 -.456E-03 0.131E-02 0.227E-03
-.241E+02 0.173E+02 -.205E+02 0.266E+02 -.192E+02 0.228E+02 -.304E+01 0.246E+01 -.276E+01 -.516E-02 0.430E-02 -.512E-02
-.144E+02 0.190E+01 -.324E+02 0.155E+02 -.205E+01 0.343E+02 -.190E+01 0.351E+00 -.368E+01 -.269E-02 0.108E-02 -.624E-02
0.179E+02 0.202E+01 0.867E+01 -.247E+02 -.276E+01 -.894E+01 0.522E+01 0.607E+00 0.215E+00 -.439E-03 0.192E-02 -.722E-03
0.101E+01 -.139E+00 0.183E+01 -.989E+00 0.908E-01 -.179E+01 0.431E-02 -.319E-02 0.689E-02 0.226E-03 -.128E-02 0.516E-03
0.142E+01 -.234E+00 0.167E+01 -.142E+01 0.252E+00 -.166E+01 0.583E-02 0.133E-01 0.106E-01 0.520E-03 0.935E-03 -.100E-03
-.422E+00 -.156E+01 -.173E+01 0.371E+00 0.149E+01 0.172E+01 0.174E-01 0.130E-01 -.289E-01 0.151E-03 0.112E-02 -.910E-03
0.317E+01 0.272E+00 -.938E+00 -.306E+01 -.222E+00 0.877E+00 0.364E-01 0.168E-01 -.185E-01 0.961E-03 0.165E-02 -.176E-03
-.273E+01 -.947E+00 0.319E+01 0.287E+01 0.619E+00 -.289E+01 -.123E-02 -.345E-01 0.312E-01 -.241E-02 -.164E-02 -.889E-04
-.503E+00 0.404E+00 0.370E+01 0.542E+00 -.414E+00 -.364E+01 -.863E-02 0.948E-02 0.282E-01 -.522E-04 -.115E-02 0.170E-02
0.142E+01 -.261E+01 -.959E+00 -.143E+01 0.260E+01 0.956E+00 -.101E-02 -.403E-02 -.760E-02 -.161E-03 -.383E-03 0.398E-03
-.217E+01 -.365E+01 0.178E+01 0.197E+01 0.391E+01 -.200E+01 -.347E-01 0.233E-01 -.717E-01 -.113E-02 0.544E-03 -.699E-03
-.313E+01 -.418E+01 -.102E+02 0.342E+01 0.399E+01 0.105E+02 0.333E-01 -.490E-01 -.405E+00 -.938E-03 0.192E-02 -.876E-03
-.210E+02 -.403E+01 0.984E+01 0.278E+02 0.476E+01 -.988E+01 -.518E+01 -.572E+00 0.338E+00 -.625E-03 0.192E-02 -.102E-02
-.219E+02 0.304E+02 -.119E+02 0.254E+02 -.350E+02 0.139E+02 -.320E+01 0.418E+01 -.184E+01 0.358E-04 0.175E-02 0.631E-03
-----------------------------------------------------------------------------------------------
-.409E+01 0.448E+00 -.337E+02 -.178E-13 -.355E-13 0.693E-13 0.411E+01 -.480E+00 0.337E+02 -.227E-02 0.321E-01 -.355E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.008913 0.072102 0.045925
20.26376 2.71706 6.50462 0.035501 -0.062771 0.549747
8.40190 2.44006 10.70607 -0.256946 0.873487 -0.000400
21.92840 7.82484 1.24125 -0.301613 0.417813 -0.173942
2.77013 15.61266 7.75252 0.006332 0.202881 0.244789
3.20018 12.05660 10.42003 0.803611 -0.238743 1.719346
15.05214 11.70582 9.26485 0.558421 -0.481543 0.472770
0.65383 9.85743 5.59315 -0.095678 0.401020 1.727430
11.66196 4.84795 3.09408 -0.063873 0.039717 0.036580
20.12107 2.42775 8.23049 0.124274 0.128349 -0.515359
16.31111 5.21781 12.72967 -1.651212 0.588870 1.376130
14.81336 2.47004 0.41591 -0.002394 0.088196 -0.030361
8.67023 8.07469 12.92794 -0.205493 -0.068059 -0.110794
8.33374 10.38541 17.22986 0.042462 0.067789 0.021986
10.68599 5.00680 3.67280 0.075414 -0.035516 -0.070991
9.97452 13.88649 1.06617 -0.044677 -0.096840 0.032148
6.06337 3.79513 2.14770 -0.044807 -0.013922 0.026470
3.52170 2.98910 10.67264 -0.023103 -0.209104 -0.273692
7.75648 4.44356 10.80171 0.565403 -0.900273 -0.106056
14.67528 5.78007 14.13070 1.335579 -0.410222 -1.474610
16.70752 9.50820 14.68847 -0.015229 -0.026144 -0.012747
0.60435 10.15797 6.77952 0.052898 -0.424999 -1.713888
8.45163 3.99781 10.60917 -0.354992 0.033308 0.131665
5.11055 7.64226 13.59253 0.265110 0.030493 -0.054371
15.80169 11.10095 9.94477 -0.534821 0.515123 -0.535558
3.76397 11.95596 11.51343 -0.893720 0.200813 -1.718850
11.90038 7.15873 11.59074 -1.629385 -0.139350 -0.063351
15.08484 15.10218 6.73749 0.020390 -0.052210 0.046496
17.90629 8.92447 6.54932 0.011873 0.032658 0.022299
-0.23480 6.35874 9.27957 -0.034153 -0.059310 -0.039399
0.36914 9.60270 11.98221 0.144119 0.067884 -0.079950
6.85254 13.62391 8.66478 0.138365 -0.364547 0.328906
2.30922 2.11524 3.59193 0.029468 -0.001657 0.087951
2.25609 12.66995 0.63892 -0.004542 -0.009320 -0.010283
8.18444 11.34189 10.52246 -0.233488 0.286902 -0.295390
12.64708 7.27978 13.01913 0.320247 -0.234349 -0.037007
12.62886 7.24324 11.60658 1.552862 0.167623 0.297743
0.57090 6.98427 1.61218 0.298885 -0.386149 0.148619
-----------------------------------------------------------------------------------
total drift: 0.019609 0.000950 -0.010355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.1019955896 eV
energy without entropy= -54.6892883855 energy(sigma->0) = -55.63109319
d Force =-0.2441707E+00[-0.246E+00,-0.242E+00] d Energy =-0.2438595E+00-0.311E-03
d Force = 0.5191894E+01[ 0.509E+01, 0.529E+01] d Ewald = 0.5191440E+01 0.453E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.164E+01 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 61.5260
eigenvalue spectrum of G is500.5936 86.1024 67.1887 15.3021 2.5653 1.5663 1.5663 0.6284 0.4649 0.5577
0.2505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1123032E+02 (-0.1617638E+03)
number of electron 88.0000015 magnetization
augmentation part 1.4392149 magnetization
free energy = -0.448716698522E+02 energy without entropy= -0.439896976650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1134857E+03 (-0.5345967E+02)
number of electron 87.9999979 magnetization
augmentation part 1.9682306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
0.3161
free energy = -0.158357400488E+03 energy without entropy= -0.158355079342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5227182E+02 (-0.1270652E+02)
number of electron 87.9999955 magnetization
augmentation part 1.3822160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2459
0.2459 0.2459
free energy = -0.106085583504E+03 energy without entropy= -0.106067277451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7406266E+01 (-0.2851102E+02)
number of electron 87.9999992 magnetization
augmentation part 3.3473076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
0.2409 0.2409 0.2254
free energy = -0.986793177012E+02 energy without entropy= -0.985685877340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1745150E+02 (-0.5312817E+01)
number of electron 87.9999926 magnetization
augmentation part 2.6436057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2016
0.2331 0.2331 0.2479 0.0923
free energy = -0.812278146105E+02 energy without entropy= -0.811753719819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6072137E+01 (-0.2242067E+01)
number of electron 87.9999979 magnetization
augmentation part 3.1398780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
0.2266 0.2266 0.2397 0.1607 0.0650
free energy = -0.751556778520E+02 energy without entropy= -0.748791906881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4173655E+01 (-0.4682004E+00)
number of electron 87.9999981 magnetization
augmentation part 2.9287403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1688
0.2338 0.2338 0.2234 0.1713 0.0754 0.0754
free energy = -0.709820229066E+02 energy without entropy= -0.706887759253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1247573E+01 (-0.1966697E+00)
number of electron 87.9999989 magnetization
augmentation part 2.4484014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1737
0.3034 0.3034 0.1675 0.1675 0.1115 0.1115 0.0508
free energy = -0.697344496452E+02 energy without entropy= -0.690303701914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.8610446E+00 (-0.8084274E+00)
number of electron 87.9999935 magnetization
augmentation part 1.7997912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
0.3702 0.3702 0.1626 0.1626 0.1690 0.0755 0.0755 0.0263
free energy = -0.688734050844E+02 energy without entropy= -0.683240739674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1374359E+01 (-0.1182587E+01)
number of electron 88.0000012 magnetization
augmentation part 2.3437269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
0.4661 0.4661 0.1613 0.1613 0.1364 0.1058 0.0667 0.0478 0.0293
free energy = -0.674990457577E+02 energy without entropy= -0.672549124977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3127731E+01 (-0.3435864E+00)
number of electron 87.9999958 magnetization
augmentation part 0.6862144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1779
0.4952 0.4952 0.1589 0.1589 0.1345 0.1345 0.0694 0.0694 0.0394 0.0239
free energy = -0.643713144285E+02 energy without entropy= -0.636147211060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3022580E+01 (-0.3885209E+00)
number of electron 87.9999978 magnetization
augmentation part 1.4641920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1752
0.5094 0.5094 0.1790 0.1790 0.1463 0.1463 0.0770 0.0770 0.0473 0.0283
0.0283
free energy = -0.613487348447E+02 energy without entropy= -0.603544588492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6818025E+00 (-0.9190996E+00)
number of electron 87.9999958 magnetization
augmentation part 2.5404031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1738
0.5395 0.5395 0.1893 0.1893 0.1522 0.1522 0.0861 0.0861 0.0591 0.0337
0.0337 0.0247
free energy = -0.606669323721E+02 energy without entropy= -0.601622154716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9338895E+00 (-0.4905607E+00)
number of electron 87.9999959 magnetization
augmentation part 2.4291923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2032
0.6926 0.6926 0.2863 0.1778 0.1778 0.1558 0.1558 0.0805 0.0688 0.0688
0.0320 0.0277 0.0251
free energy = -0.597330428274E+02 energy without entropy= -0.591766605540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1921100E+01 (-0.5196806E+00)
number of electron 87.9999958 magnetization
augmentation part 2.3405609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.7451 0.7451 0.3504 0.1785 0.1785 0.1498 0.1498 0.0786 0.0786 0.0643
0.0643 0.0297 0.0297 0.0244
free energy = -0.578119426393E+02 energy without entropy= -0.571123754838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1343089E+01 (-0.1839245E+00)
number of electron 87.9999957 magnetization
augmentation part 1.9642883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
0.7985 0.7985 0.3585 0.1761 0.1761 0.1552 0.1552 0.1208 0.0818 0.0818
0.0584 0.0584 0.0313 0.0282 0.0246
free energy = -0.564688533927E+02 energy without entropy= -0.556067608578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 17) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.9934125E+00 (-0.1740691E+00)
number of electron 87.9999994 magnetization
augmentation part 1.6914123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2032
0.7747 0.7747 0.3933 0.1711 0.1711 0.1846 0.1846 0.1621 0.0887 0.0887
0.0601 0.0601 0.0534 0.0312 0.0283 0.0245
free energy = -0.554754408470E+02 energy without entropy= -0.542667401998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5280363E+00 (-0.3564832E+00)
number of electron 87.9999998 magnetization
augmentation part 2.2609851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1934
0.7333 0.7333 0.3916 0.1755 0.1755 0.1807 0.1807 0.1766 0.1070 0.1070
0.0669 0.0669 0.0538 0.0538 0.0312 0.0283 0.0245
free energy = -0.560034771593E+02 energy without entropy= -0.551474104158E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 19) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5981985E+00 (-0.7250788E+00)
number of electron 87.9999974 magnetization
augmentation part 2.6206443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.7828 0.7828 0.3243 0.3243 0.1800 0.1800 0.1874 0.1874 0.1716 0.0853
0.0853 0.0798 0.0562 0.0562 0.0512 0.0312 0.0283 0.0245
free energy = -0.566016756954E+02 energy without entropy= -0.559734411010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1492265E+00 (-0.1249402E+00)
number of electron 87.9999973 magnetization
augmentation part 2.5964333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2240
0.8694 0.8694 0.5276 0.5276 0.1776 0.1776 0.1782 0.1782 0.1715 0.0946
0.0946 0.0692 0.0692 0.0595 0.0539 0.0539 0.0312 0.0283 0.0245
free energy = -0.567509022371E+02 energy without entropy= -0.560975882594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1170643E+01 (-0.8019231E-01)
number of electron 87.9999986 magnetization
augmentation part 2.0243439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2370
0.9352 0.9352 0.6416 0.6416 0.2208 0.1782 0.1782 0.1614 0.1614 0.1143
0.0970 0.0970 0.0661 0.0661 0.0565 0.0565 0.0496 0.0312 0.0283 0.0245
free energy = -0.555802594102E+02 energy without entropy= -0.545146758502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1354086E+01 (-0.4250269E+00)
number of electron 88.0000047 magnetization
augmentation part 0.4449656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2279
0.9043 0.9043 0.6525 0.6525 0.2664 0.1789 0.1789 0.1611 0.1611 0.1190
0.0966 0.0966 0.0683 0.0683 0.0571 0.0571 0.0515 0.0312 0.0245 0.0283
0.0281
free energy = -0.569343457446E+02 energy without entropy= -0.557702517484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1042837E+01 (-0.1233897E+00)
number of electron 88.0000032 magnetization
augmentation part 1.0371549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2225
0.9201 0.9201 0.6372 0.6372 0.2827 0.1788 0.1788 0.1634 0.1634 0.1331
0.0899 0.0899 0.0640 0.0640 0.0640 0.0640 0.0555 0.0555 0.0486 0.0312
0.0283 0.0245
free energy = -0.558915083468E+02 energy without entropy= -0.545477272149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6005895E+00 (-0.1796390E+00)
number of electron 87.9999996 magnetization
augmentation part 1.6355371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
0.9410 0.9410 0.6614 0.6614 0.2852 0.1791 0.1791 0.1680 0.1680 0.1312
0.0857 0.0857 0.0941 0.0941 0.0757 0.0245 0.0283 0.0312 0.0561 0.0561
0.0556 0.0556 0.0440
free energy = -0.552909188331E+02 energy without entropy= -0.539470808701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3080905E+00 (-0.1068767E+00)
number of electron 88.0000036 magnetization
augmentation part 1.3841883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2253
0.9703 0.9703 0.6859 0.6859 0.2554 0.2554 0.1785 0.1785 0.1702 0.1702
0.1430 0.0990 0.0990 0.0808 0.0808 0.0601 0.0601 0.0512 0.0512 0.0245
0.0283 0.0312 0.0393 0.0393
free energy = -0.555990093593E+02 energy without entropy= -0.542943846430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1058677E+01 (-0.2618584E+00)
number of electron 88.0000032 magnetization
augmentation part 1.8267976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2329
1.0354 1.0354 0.7083 0.7083 0.3603 0.3603 0.1791 0.1791 0.1668 0.1668
0.1350 0.0960 0.0960 0.0798 0.0765 0.0628 0.0628 0.0516 0.0516 0.0445
0.0445 0.0245 0.0283 0.0312 0.0372
free energy = -0.566576858964E+02 energy without entropy= -0.558178410796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 27) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1313902E+00 (-0.7273178E-01)
number of electron 88.0000031 magnetization
augmentation part 1.6562649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.1228 1.1228 0.7504 0.7504 0.4206 0.4206 0.1791 0.1791 0.1661 0.1661
0.1276 0.1023 0.1023 0.0991 0.0721 0.0580 0.0580 0.0594 0.0594 0.0541
0.0541 0.0461 0.0245 0.0283 0.0312 0.0345
free energy = -0.567890761201E+02 energy without entropy= -0.558644105001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 28) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.9567926E+00 (-0.6535183E-01)
number of electron 88.0000022 magnetization
augmentation part 1.5299992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.2338 1.2338 0.7670 0.7670 0.4513 0.4513 0.1790 0.1790 0.1641 0.1641
0.1616 0.1120 0.1120 0.0810 0.0810 0.0725 0.0725 0.0598 0.0598 0.0245
0.0283 0.0312 0.0497 0.0497 0.0490 0.0490 0.0352
free energy = -0.558322834737E+02 energy without entropy= -0.545522878096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3389222E+00 (-0.2578208E+00)
number of electron 88.0000034 magnetization
augmentation part 0.3038055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2538
1.3340 1.3340 0.7864 0.7864 0.4533 0.4533 0.1791 0.1791 0.1979 0.1601
0.1601 0.1353 0.1353 0.0807 0.0807 0.0797 0.0797 0.0616 0.0590 0.0590
0.0522 0.0522 0.0245 0.0283 0.0312 0.0473 0.0406 0.0358
free energy = -0.561712056955E+02 energy without entropy= -0.547509111587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7532544E+00 (-0.1154496E+00)
number of electron 88.0000021 magnetization
augmentation part 1.1680776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
1.3899 1.3899 0.7965 0.7965 0.4605 0.4605 0.2492 0.1792 0.1792 0.1578
0.1578 0.1495 0.1495 0.0831 0.0831 0.0770 0.0697 0.0697 0.0714 0.0551
0.0551 0.0574 0.0574 0.0245 0.0283 0.0312 0.0447 0.0409 0.0359
free energy = -0.554179513383E+02 energy without entropy= -0.539048627218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2790361E+00 (-0.7081960E-01)
number of electron 88.0000026 magnetization
augmentation part 1.1185039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
1.3959 1.3959 0.8028 0.8028 0.4715 0.4715 0.2779 0.1792 0.1792 0.1601
0.1601 0.1420 0.1420 0.1070 0.0859 0.0859 0.0701 0.0701 0.0744 0.0590
0.0590 0.0523 0.0523 0.0475 0.0475 0.0245 0.0283 0.0312 0.0375 0.0363
free energy = -0.556969874685E+02 energy without entropy= -0.543143381492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4639425E+00 (-0.8714775E-01)
number of electron 87.9999988 magnetization
augmentation part 1.7268161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.4167 1.4167 0.8114 0.8114 0.4935 0.4935 0.2993 0.1792 0.1792 0.1613
0.1613 0.1434 0.1434 0.1434 0.1434 0.0757 0.0757 0.0808 0.0808 0.0688
0.0595 0.0595 0.0524 0.0524 0.0548 0.0245 0.0283 0.0312 0.0465 0.0392
0.0360
free energy = -0.552330449380E+02 energy without entropy= -0.537616800714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2172684E+00 (-0.5497981E-01)
number of electron 88.0000007 magnetization
augmentation part 1.2080149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2615
1.4546 1.4546 0.8270 0.8270 0.5588 0.5588 0.3089 0.3089 0.1792 0.1792
0.1921 0.1593 0.1593 0.1390 0.1390 0.0757 0.0757 0.0798 0.0798 0.0754
0.0597 0.0585 0.0585 0.0526 0.0526 0.0245 0.0283 0.0312 0.0476 0.0476
0.0386 0.0361
free energy = -0.554503132979E+02 energy without entropy= -0.538788878846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9192147E-01 (-0.5165084E-01)
number of electron 88.0000019 magnetization
augmentation part 1.2184378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2705
1.5038 1.5038 0.8533 0.8533 0.6827 0.6827 0.3460 0.3460 0.1792 0.1792
0.2033 0.1588 0.1588 0.1397 0.1397 0.0828 0.0828 0.0737 0.0737 0.0743
0.0707 0.0245 0.0283 0.0312 0.0519 0.0519 0.0593 0.0593 0.0571 0.0540
0.0470 0.0389 0.0361
free energy = -0.555422347661E+02 energy without entropy= -0.540871209419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1315248E+00 (-0.3445387E-01)
number of electron 88.0000023 magnetization
augmentation part 0.8463781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
1.5623 1.5623 0.8403 0.8403 0.7226 0.7226 0.3715 0.3715 0.1792 0.1792
0.2172 0.1590 0.1590 0.1412 0.1412 0.1228 0.0742 0.0742 0.0813 0.0813
0.0808 0.0623 0.0598 0.0598 0.0522 0.0522 0.0245 0.0283 0.0312 0.0533
0.0472 0.0472 0.0388 0.0361
free energy = -0.556737595257E+02 energy without entropy= -0.541688133684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4215003E+00 (-0.5692440E-01)
number of electron 88.0000005 magnetization
augmentation part 1.4280245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
2.1460 1.1558 0.8684 0.8684 0.7327 0.7327 0.4282 0.4282 0.1792 0.1792
0.2069 0.2069 0.1600 0.1600 0.1470 0.1354 0.1354 0.0747 0.0747 0.0807
0.0807 0.0785 0.0617 0.0593 0.0593 0.0522 0.0522 0.0245 0.0283 0.0312
0.0508 0.0508 0.0472 0.0388 0.0361
free energy = -0.552522592445E+02 energy without entropy= -0.537175775592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2431822E+00 (-0.4315826E-01)
number of electron 88.0000017 magnetization
augmentation part 1.6767212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
2.1816 1.1342 0.8731 0.8731 0.7340 0.7340 0.4248 0.4248 0.1792 0.1792
0.2206 0.2206 0.1601 0.1601 0.1687 0.1386 0.1386 0.0744 0.0744 0.0812
0.0812 0.0783 0.0667 0.0638 0.0595 0.0595 0.0522 0.0522 0.0245 0.0283
0.0312 0.0528 0.0478 0.0478 0.0388 0.0361
free energy = -0.554954414494E+02 energy without entropy= -0.542301794727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 38) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9519621E-01 (-0.6564748E-02)
number of electron 88.0000014 magnetization
augmentation part 1.6442022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
2.2451 1.1013 0.8775 0.8775 0.7748 0.7748 0.4801 0.4801 0.3203 0.2567
0.1792 0.1792 0.1850 0.1585 0.1585 0.1415 0.1415 0.0744 0.0744 0.0888
0.0888 0.0812 0.0812 0.0787 0.0618 0.0593 0.0593 0.0522 0.0522 0.0245
0.0283 0.0312 0.0518 0.0496 0.0472 0.0388 0.0361
free energy = -0.554002452351E+02 energy without entropy= -0.540541193672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 39) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1013017E+00 (-0.9013207E-02)
number of electron 88.0000009 magnetization
augmentation part 1.6616704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2900
2.2893 1.0912 0.8906 0.8906 0.8174 0.8174 0.5286 0.5286 0.3296 0.3296
0.1792 0.1792 0.1909 0.1909 0.1586 0.1586 0.1391 0.1391 0.1221 0.0745
0.0745 0.0810 0.0810 0.0782 0.0694 0.0619 0.0593 0.0593 0.0522 0.0522
0.0245 0.0283 0.0312 0.0520 0.0493 0.0473 0.0388 0.0361
free energy = -0.552989435129E+02 energy without entropy= -0.538596458858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 40) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3300051E-01 (-0.7460431E-02)
number of electron 88.0000000 magnetization
augmentation part 1.7924997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2938
2.3060 1.0954 0.9426 0.9426 0.8115 0.8115 0.5688 0.5688 0.3565 0.3565
0.1792 0.1792 0.2100 0.2100 0.1589 0.1589 0.1575 0.1388 0.1388 0.1121
0.0745 0.0745 0.0811 0.0811 0.0782 0.0713 0.0619 0.0593 0.0593 0.0522
0.0522 0.0245 0.0283 0.0312 0.0520 0.0493 0.0473 0.0388 0.0361
free energy = -0.552659430066E+02 energy without entropy= -0.538463808671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 41) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2304650E-02 (-0.1180710E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8203554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
2.3421 1.0990 1.0263 1.0263 0.8147 0.8147 0.5610 0.5610 0.3797 0.3797
0.3055 0.2708 0.1792 0.1792 0.1843 0.1589 0.1589 0.1520 0.1397 0.1397
0.1163 0.0745 0.0745 0.0811 0.0811 0.0782 0.0709 0.0619 0.0593 0.0593
0.0522 0.0522 0.0245 0.0283 0.0312 0.0520 0.0493 0.0473 0.0388 0.0361
free energy = -0.552636383570E+02 energy without entropy= -0.538366967530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 42) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1816719E-01 (-0.2451853E-02)
number of electron 87.9999993 magnetization
augmentation part 1.8704405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
2.2879 1.3528 0.9363 0.9363 0.8223 0.8223 0.5857 0.5857 0.5203 0.5203
0.3865 0.2688 0.1792 0.1792 0.2096 0.2096 0.1588 0.1588 0.1394 0.1394
0.1355 0.1156 0.0745 0.0745 0.0811 0.0811 0.0782 0.0709 0.0619 0.0593
0.0593 0.0522 0.0522 0.0245 0.0283 0.0312 0.0520 0.0473 0.0493 0.0388
0.0361
free energy = -0.552818055514E+02 energy without entropy= -0.538788717857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2069318E-02 (-0.1957479E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8609580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
2.3765 1.7269 0.8893 0.8361 0.8361 0.7683 0.7683 0.6311 0.6311 0.4961
0.4961 0.3932 0.2379 0.2379 0.1792 0.1792 0.1925 0.1588 0.1588 0.1394
0.1394 0.1377 0.1156 0.0745 0.0745 0.0811 0.0811 0.0782 0.0709 0.0619
0.0593 0.0593 0.0522 0.0522 0.0245 0.0283 0.0312 0.0520 0.0493 0.0473
0.0388 0.0361
free energy = -0.552797362334E+02 energy without entropy= -0.538747069175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 44) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2949123E-03 (-0.1030212E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8359246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3373
2.3116 1.6744 0.8264 0.8264 0.8842 0.8842 0.8078 0.8078 0.7191 0.7191
0.4153 0.4153 0.2714 0.2714 0.1792 0.1792 0.2101 0.1976 0.1588 0.1588
0.1394 0.1394 0.1373 0.1156 0.0745 0.0745 0.0811 0.0811 0.0782 0.0709
0.0619 0.0593 0.0593 0.0522 0.0522 0.0245 0.0283 0.0312 0.0520 0.0493
0.0473 0.0388 0.0361
free energy = -0.552794413211E+02 energy without entropy= -0.538610804259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 45) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1261061E-02 (-0.4294404E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8990778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
2.2190 2.0093 0.9520 0.9520 0.8269 0.8269 0.7544 0.7544 0.7096 0.7096
0.4281 0.4281 0.3317 0.3317 0.1792 0.1792 0.2285 0.2285 0.1925 0.1588
0.1588 0.1394 0.1394 0.1375 0.1156 0.0745 0.0745 0.0811 0.0811 0.0782
0.0709 0.0619 0.0593 0.0593 0.0522 0.0522 0.0245 0.0283 0.0312 0.0520
0.0493 0.0473 0.0388 0.0361
free energy = -0.552807023819E+02 energy without entropy= -0.538998945888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 46) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4565988E-03 (-0.2603443E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8544387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
2.4275 1.1979 0.9807 0.9807 0.7579 0.7579 0.6178 0.6178 0.4497 0.4497
0.3828 0.3828 0.3056 0.3056 0.2208 0.1865 0.1865 0.1378 0.1378 0.1369
0.0137 0.0141 0.0183 0.0846 0.0813 0.0281 0.0318 0.0668 0.0668 0.0671
0.0633 0.0633 0.0370 0.0403 0.0429 0.0429 0.0577 0.0555 0.0515 0.0486
free energy = -0.552811589807E+02 energy without entropy= -0.538813320459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 47) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.7831951E-04 (-0.1877830E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8850409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.4345 1.4812 1.0823 1.0823 0.7517 0.7517 0.6665 0.6665 0.5339 0.5339
0.4216 0.4216 0.3059 0.3059 0.2264 0.1802 0.1802 0.1902 0.1546 0.1371
0.0885 0.0885 0.0140 0.0140 0.0229 0.0229 0.0815 0.0319 0.0363 0.0381
0.0381 0.0680 0.0663 0.0663 0.0609 0.0609 0.0604 0.0604 0.0508 0.0508
0.0442
free energy = -0.552810806612E+02 energy without entropy= -0.538975395295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 48) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3172333E-03 (-0.1472427E-04)
number of electron 87.9999991 magnetization
augmentation part 1.8802559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3529
2.4180 1.9688 0.9569 0.8814 0.8814 0.8158 0.8158 0.6476 0.6476 0.5290
0.5290 0.5187 0.3745 0.3745 0.2874 0.2270 0.2270 0.1863 0.1863 0.1387
0.1387 0.0992 0.0137 0.0146 0.0858 0.0192 0.0798 0.0295 0.0321 0.0360
0.0383 0.0383 0.0677 0.0665 0.0665 0.0622 0.0622 0.0574 0.0574 0.0503
0.0516 0.0442
free energy = -0.552813978945E+02 energy without entropy= -0.538941955484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 49) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1497853E-03 (-0.8436576E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8661644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
2.5205 2.5205 1.2220 1.2220 0.8294 0.8294 0.7132 0.7132 0.5918 0.5918
0.5000 0.5000 0.3681 0.3681 0.3099 0.2641 0.2641 0.2017 0.1667 0.1667
0.1626 0.1370 0.0139 0.0153 0.0828 0.0828 0.0202 0.0805 0.0300 0.0316
0.0374 0.0374 0.0375 0.0687 0.0687 0.0626 0.0626 0.0631 0.0596 0.0445
0.0518 0.0511 0.0487
free energy = -0.552815476799E+02 energy without entropy= -0.538884277715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 50) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6200608E-04 (-0.4001626E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8643272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
2.5628 2.5628 1.1218 1.1218 0.8642 0.8642 0.7011 0.7011 0.7364 0.7364
0.5384 0.5384 0.3969 0.3383 0.3383 0.3294 0.3294 0.2107 0.2107 0.1669
0.1669 0.1690 0.1374 0.0137 0.0152 0.0188 0.0814 0.0814 0.0761 0.0278
0.0325 0.0369 0.0369 0.0356 0.0674 0.0674 0.0676 0.0606 0.0606 0.0434
0.0574 0.0574 0.0496 0.0518
free energy = -0.552816096859E+02 energy without entropy= -0.538848683048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 51) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2476561E-03 (-0.6135974E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8656718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
2.3903 1.4739 1.2103 1.2103 0.8075 0.5679 0.5679 0.4874 0.4874 0.4761
0.3298 0.3298 0.3183 0.3183 0.2120 0.2120 0.1883 0.1883 0.1370 0.0780
0.0780 0.0133 0.0140 0.0166 0.0868 0.0754 0.0754 0.0242 0.0607 0.0607
0.0636 0.0636 0.0336 0.0353 0.0373 0.0424 0.0441 0.0467 0.0581 0.0525
free energy = -0.552818573421E+02 energy without entropy= -0.538855207796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 52) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1923523E-04 (-0.5442472E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8685311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
2.6396 2.5273 1.1427 1.1427 0.7720 0.7720 0.5825 0.5825 0.4843 0.4175
0.4175 0.3457 0.3146 0.3146 0.2872 0.1972 0.1972 0.1618 0.1618 0.1405
0.0861 0.0861 0.0132 0.0138 0.0168 0.0665 0.0665 0.0236 0.0766 0.0598
0.0598 0.0632 0.0632 0.0325 0.0355 0.0377 0.0583 0.0520 0.0445 0.0445
0.0463
free energy = -0.552818381068E+02 energy without entropy= -0.538879896255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 53) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1732652E-03 (-0.2047259E-05)
number of electron 87.9999991 magnetization
augmentation part 1.8713547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
3.0340 2.4478 1.1343 1.1343 0.8943 0.8943 0.6023 0.6023 0.4996 0.4996
0.3584 0.3584 0.3718 0.3718 0.3216 0.2962 0.2043 0.2043 0.1631 0.1631
0.1403 0.0133 0.0143 0.0168 0.0861 0.0861 0.0699 0.0699 0.0233 0.0755
0.0331 0.0340 0.0340 0.0579 0.0579 0.0636 0.0636 0.0392 0.0563 0.0529
0.0465 0.0452
free energy = -0.552820113720E+02 energy without entropy= -0.538893076474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1080122E-03 (-0.1443894E-04)
number of electron 87.9999992 magnetization
augmentation part 1.8627617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3875
3.2274 2.4071 1.2292 1.2292 1.0206 0.7705 0.7705 0.5753 0.5753 0.4942
0.4942 0.3345 0.3345 0.3512 0.3512 0.3249 0.3080 0.1858 0.1858 0.1253
0.1253 0.1516 0.1234 0.0867 0.0803 0.0803 0.0131 0.0141 0.0173 0.0740
0.0302 0.0302 0.0358 0.0358 0.0364 0.0635 0.0635 0.0513 0.0513 0.0465
0.0563 0.0495 0.0524
free energy = -0.552821193842E+02 energy without entropy= -0.538853841206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7093214E-04 (-0.3642988E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8662397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4093
3.5052 2.3774 1.6684 1.6684 0.7913 0.7913 0.7342 0.7342 0.5822 0.5822
0.4292 0.4292 0.3589 0.3589 0.3157 0.3157 0.1888 0.1888 0.2261 0.2261
0.2083 0.1433 0.1177 0.1027 0.1027 0.0770 0.0770 0.0129 0.0171 0.0145
0.0707 0.0310 0.0310 0.0306 0.0357 0.0357 0.0646 0.0611 0.0503 0.0503
0.0562 0.0461 0.0510 0.0510
free energy = -0.552821903163E+02 energy without entropy= -0.538869252745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 56) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.4323649E-04 (-0.8283253E-06)
number of electron 87.9999992 magnetization
augmentation part 1.8662959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
2.8361 2.2338 1.4377 0.8685 0.8685 0.7328 0.7328 0.5149 0.5149 0.4521
0.4521 0.3082 0.3082 0.3269 0.3242 0.2718 0.1939 0.1390 0.0990 0.0990
0.0132 0.0118 0.0123 0.0266 0.0266 0.0796 0.0796 0.0332 0.0381 0.0381
0.0390 0.0390 0.0737 0.0673 0.0627 0.0627 0.0608 0.0511 0.0555 0.0555
free energy = -0.552822335528E+02 energy without entropy= -0.538869638729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 57) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.3579111E-04 (-0.1120085E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8674763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
4.2700 2.2504 1.4480 0.9230 0.8393 0.8393 0.7506 0.5965 0.5965 0.4652
0.4652 0.3570 0.3570 0.3084 0.3084 0.3125 0.2658 0.1930 0.1389 0.0993
0.0993 0.0131 0.0121 0.0121 0.0248 0.0248 0.0796 0.0796 0.0298 0.0425
0.0425 0.0351 0.0362 0.0437 0.0686 0.0672 0.0621 0.0593 0.0593 0.0555
0.0539
free energy = -0.552822693439E+02 energy without entropy= -0.538877452433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4283877E-04 (-0.1513284E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8655704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4418
4.7822 2.2278 1.7955 1.3732 0.8962 0.8962 0.6446 0.6393 0.6393 0.4589
0.4589 0.4347 0.4347 0.2954 0.2954 0.3214 0.3214 0.2420 0.1855 0.1429
0.0949 0.0122 0.0122 0.0134 0.0232 0.0232 0.0807 0.0807 0.0762 0.0296
0.0423 0.0423 0.0353 0.0391 0.0417 0.0670 0.0670 0.0619 0.0599 0.0599
0.0554 0.0540
free energy = -0.552823121827E+02 energy without entropy= -0.538867103612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 59) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1783786E-04 (-0.6433480E-06)
number of electron 87.9999992 magnetization
augmentation part 1.8669061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
5.9703 2.3680 1.6426 1.6426 1.0405 1.0405 0.8073 0.8073 0.5670 0.5670
0.4706 0.4706 0.4083 0.3085 0.3085 0.3757 0.3250 0.3203 0.2420 0.1973
0.1369 0.0954 0.0123 0.0123 0.0159 0.0228 0.0228 0.0812 0.0798 0.0279
0.0418 0.0418 0.0352 0.0382 0.0452 0.0623 0.0623 0.0677 0.0524 0.0641
0.0607 0.0607 0.0560
free energy = -0.552823300205E+02 energy without entropy= -0.538874160478E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 60) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1773295E-04 (-0.2739561E-06)
number of electron 87.9999992 magnetization
augmentation part 1.8673236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5017
6.0222 2.4165 1.7710 1.7710 1.0688 1.0688 0.8613 0.8613 0.6261 0.6261
0.4917 0.4917 0.4076 0.4076 0.2997 0.2997 0.3430 0.3178 0.3178 0.2420
0.1813 0.1383 0.0980 0.0794 0.0794 0.0114 0.0135 0.0153 0.0220 0.0220
0.0357 0.0357 0.0322 0.0349 0.0407 0.0407 0.0623 0.0623 0.0658 0.0645
0.0599 0.0577 0.0543 0.0543
free energy = -0.552823477535E+02 energy without entropy= -0.538876155562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 61) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6183759E-05 (-0.1373738E-06)
number of electron 87.9999992 magnetization
augmentation part 1.8673236 magnetization
free energy = -0.552823539373E+02 energy without entropy= -0.538874552161E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1017 2 -94.6839 3 -62.6941 4 -62.1388 5 -62.9393
6 -62.2189 7 -62.1441 8 -62.2031 9 -62.1297 10 -60.3556
11 -80.1320 12 -80.0448 13 -79.9010 14 -79.9541 15 -43.2180
16 -41.8319 17 -41.4907 18 -41.3468 19 -43.8308 20 -42.1500
21 -41.6885 22 -42.4369 23 -43.7651 24 -41.7746 25 -42.9781
26 -42.4598 27 -43.2894 28 -41.6393 29 -41.4540 30 -41.6154
31 -41.4989 32 -41.6399 33 -41.4687 34 -41.5739 35 -41.7981
36 -43.3090 37 -43.3450 38 -43.1293
E-fermi : -5.7862 XC(G=0): -2.0846 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7328 2.00000
2 -20.6708 2.00000
3 -20.6455 2.00000
4 -20.6328 2.00000
5 -16.2516 2.00000
6 -16.1930 2.00000
7 -16.0854 2.00000
8 -15.6797 2.00000
9 -15.6525 2.00000
10 -15.3424 2.00000
11 -15.2133 2.00000
12 -14.2055 2.00000
13 -12.7288 2.00000
14 -12.1698 2.00000
15 -11.4566 2.00000
16 -9.5274 2.00000
17 -8.0799 2.00000
18 -8.0630 2.00000
19 -8.0582 2.00000
20 -8.0565 2.00000
21 -8.0314 2.00000
22 -6.5818 2.00000
23 -6.1525 2.02650
24 -5.9868 2.05081
25 -5.9712 2.03091
26 -5.9294 1.93060
27 -5.9127 1.86807
28 -5.9021 1.82107
29 -5.8788 1.69781
30 -5.8743 1.67095
31 -5.8659 1.61890
32 -5.8588 1.57147
33 -5.8565 1.55599
34 -5.8470 1.48904
35 -5.8458 1.48002
36 -5.8392 1.43146
37 -5.8375 1.41833
38 -5.8339 1.39089
39 -5.8317 1.37436
40 -5.8185 1.26895
41 -5.8070 1.17436
42 -5.8042 1.15166
43 -5.7951 1.07506
44 -5.7867 1.00413
45 -5.7812 0.95709
46 -5.7768 0.91991
47 -5.7734 0.89201
48 -5.7574 0.75857
49 -5.7498 0.69728
50 -5.7367 0.59453
51 -5.7328 0.56562
52 -5.7254 0.51094
53 -5.7202 0.47343
54 -5.7153 0.43979
55 -5.7112 0.41207
56 -5.7102 0.40501
57 -5.7082 0.39198
58 -5.7053 0.37365
59 -5.7016 0.35008
60 -5.6972 0.32289
61 -5.6912 0.28780
62 -5.6747 0.19988
63 -5.6730 0.19148
64 -5.6606 0.13572
65 -5.6441 0.07287
66 -5.5825 -0.05394
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.895 0.000 0.000 0.000 0.001 0.000 0.000
27.895 38.936 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.399 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.207
0.001 0.001 8.207 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 -0.000 0.001 15.330 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.500 0.195 -0.029 0.006 0.003 0.005 0.000 -0.000
0.195 0.027 0.009 -0.006 -0.003 0.001 -0.000 -0.000
-0.029 0.009 0.482 -0.017 -0.038 0.030 -0.001 -0.001
0.006 -0.006 -0.017 0.419 0.004 -0.001 0.028 -0.000
0.003 -0.003 -0.038 0.004 0.507 -0.001 -0.000 0.032
0.005 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.000 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -220.33355 -250.21706 -113.47843 -111.39226 -85.49758 -14.37461
Hartree 755.70877 736.23692 785.10610 -65.27072 -50.12444 -22.77183
E(xc) -294.92122 -295.15156 -294.39026 -0.58872 -0.18477 0.22641
Local -1407.69104 -1352.10271 -1558.03929 175.39681 138.57736 28.43594
n-local -17.18422 -11.30683 -16.38907 3.20070 0.59043 -2.99965
augment 11.44325 11.65426 11.37411 0.11348 0.04446 0.40947
Kinetic 1150.57586 1140.49721 1159.18911 1.19778 -2.53957 10.91946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4958634 -14.4834775 -20.7214344 2.6570671 0.8658900 -0.1548179
in kB -5.3392522 -4.6878988 -6.7069520 0.8600187 0.2802645 -0.0501103
external PRESSURE = -5.5780343 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.331E+01 -.499E+00 0.759E+01 -.336E+01 0.301E+00 -.761E+01 0.609E-01 0.280E+00 0.623E-01 0.601E-03 0.195E-02 -.462E-02
0.718E+01 -.148E+02 0.740E+02 -.723E+01 0.137E+02 -.697E+02 0.153E+00 0.757E+00 -.274E+01 0.451E-03 0.455E-04 0.117E-03
-.402E+01 0.348E+02 0.826E+00 0.459E+01 -.396E+02 -.673E+00 -.755E+00 0.556E+01 -.155E+00 -.257E-03 -.898E-03 -.497E-03
0.163E+02 -.170E+02 0.119E+02 -.260E+02 0.296E+02 -.176E+02 0.101E+02 -.130E+02 0.595E+01 0.145E-02 0.834E-03 0.382E-03
-.515E+01 -.219E+01 0.713E+01 0.516E+01 0.137E+01 -.803E+01 -.179E-01 0.124E+01 0.141E+01 0.116E-02 -.736E-03 -.133E-02
0.132E+02 -.163E+01 0.104E+02 -.196E+02 0.364E+01 -.233E+02 0.739E+01 -.244E+01 0.148E+02 0.145E-02 -.523E-03 -.115E-04
0.122E+02 -.165E+02 0.170E+02 -.226E+02 0.251E+02 -.264E+02 0.110E+02 -.912E+01 0.993E+01 -.874E-03 -.481E-03 -.159E-03
0.327E+01 0.249E+01 0.211E+02 -.273E+01 -.676E+01 -.348E+02 -.636E+00 0.495E+01 0.160E+02 0.201E-02 0.324E-03 -.307E-03
-.191E+02 0.716E+01 -.137E+01 0.338E+02 -.968E+01 -.740E+01 -.151E+02 0.262E+01 0.901E+01 -.338E-02 0.276E-02 0.163E-02
0.734E+01 0.157E+02 -.563E+02 -.745E+01 -.174E+02 0.621E+02 0.224E+00 0.202E+01 -.733E+01 0.497E-03 0.202E-03 -.752E-03
-.280E+02 -.529E+01 0.202E+02 0.296E+02 0.423E+01 -.212E+02 -.249E+01 0.138E+01 0.165E+01 0.971E-03 0.276E-02 -.312E-02
-.585E+01 0.360E+02 -.182E+02 0.609E+01 -.362E+02 0.181E+02 -.241E+00 0.273E+00 0.804E-01 -.169E-02 -.749E-03 0.143E-02
0.849E+01 -.880E+01 -.218E+01 -.857E+01 0.938E+01 0.310E+01 -.673E-01 -.654E+00 -.107E+01 -.157E-02 0.345E-02 0.603E-02
0.321E+00 -.162E+02 -.116E+02 -.294E+00 0.164E+02 0.110E+02 -.292E-01 -.149E+00 0.593E+00 -.133E-02 0.629E-03 0.293E-02
0.312E+02 -.380E+01 -.212E+02 -.350E+02 0.447E+01 0.234E+02 0.420E+01 -.759E+00 -.252E+01 -.106E-02 0.896E-03 0.350E-03
-.761E+00 -.230E+01 -.337E+00 0.743E+00 0.223E+01 0.362E+00 -.985E-03 0.253E-01 -.425E-02 -.110E-02 -.174E-02 0.855E-03
0.186E+01 0.231E+01 -.335E+00 -.191E+01 -.233E+01 0.339E+00 0.488E-02 0.752E-02 0.225E-01 0.294E-03 0.154E-03 0.263E-03
0.545E+00 -.292E+01 -.484E+01 -.645E+00 0.252E+01 0.440E+01 0.155E-01 -.462E-01 -.712E-01 0.214E-03 0.513E-06 -.179E-03
0.192E+02 -.158E+02 -.344E+01 -.224E+02 0.177E+02 0.440E+01 0.338E+01 -.240E+01 -.946E+00 0.110E-04 -.613E-03 -.340E-03
0.448E+01 -.701E+01 -.798E+01 -.413E+01 0.693E+01 0.715E+01 -.492E-01 0.873E-01 -.129E+00 -.488E-03 0.106E-02 0.954E-04
-.158E+01 -.457E+01 -.237E+01 0.157E+01 0.453E+01 0.237E+01 -.949E-02 0.132E-01 -.729E-02 -.205E-03 0.200E-03 0.364E-04
0.254E+01 -.982E+01 -.306E+02 -.260E+01 0.102E+02 0.319E+02 0.109E+00 -.111E+01 -.360E+01 0.413E-03 0.571E-04 -.963E-04
-.145E+02 -.540E+01 0.604E+01 0.181E+02 0.370E+01 -.696E+01 -.349E+01 0.149E+01 0.930E+00 -.484E-04 -.752E-03 -.311E-03
0.687E+01 0.122E+01 -.192E+01 -.657E+01 -.118E+01 0.188E+01 -.252E-01 -.120E-01 -.201E-01 -.165E-03 0.486E-03 0.812E-03
-.227E+02 0.185E+02 -.208E+02 0.250E+02 -.205E+02 0.229E+02 -.282E+01 0.258E+01 -.275E+01 0.428E-04 -.279E-03 0.190E-03
-.145E+02 0.473E+01 -.316E+02 0.153E+02 -.497E+01 0.332E+02 -.181E+01 0.635E+00 -.347E+01 0.473E-03 -.104E-03 0.358E-03
0.119E+02 -.165E+01 0.326E+01 -.118E+02 0.170E+01 -.328E+01 0.286E+01 -.217E+00 -.729E+00 0.422E-03 0.645E-04 -.272E-03
0.979E+00 -.575E+00 0.219E+01 -.957E+00 0.501E+00 -.213E+01 0.759E-02 -.251E-02 0.730E-02 -.270E-03 0.163E-04 -.993E-04
0.142E+01 -.194E+00 0.160E+01 -.141E+01 0.216E+00 -.160E+01 0.614E-02 0.117E-01 0.108E-01 -.801E-04 -.535E-04 0.299E-04
-.532E+00 -.214E+01 -.192E+01 0.466E+00 0.202E+01 0.188E+01 0.122E-01 0.778E-02 -.329E-01 0.176E-03 0.761E-04 -.157E-03
0.303E+01 0.365E+00 -.110E+01 -.292E+01 -.294E+00 0.105E+01 0.367E-01 0.191E-01 -.197E-01 0.258E-03 0.621E-04 0.106E-04
-.252E+01 -.801E+00 0.304E+01 0.267E+01 0.470E+00 -.274E+01 0.221E-03 -.323E-01 0.333E-01 0.169E-03 -.184E-03 -.404E-03
-.620E+00 0.694E+00 0.369E+01 0.659E+00 -.691E+00 -.365E+01 -.878E-02 0.118E-01 0.241E-01 0.472E-03 -.136E-03 0.277E-04
0.104E+01 -.247E+01 -.108E+01 -.105E+01 0.246E+01 0.107E+01 -.514E-03 -.510E-02 -.629E-02 0.840E-03 -.193E-03 0.239E-03
-.176E+01 -.376E+01 0.132E+01 0.157E+01 0.402E+01 -.155E+01 -.324E-01 0.249E-01 -.709E-01 -.211E-03 0.481E-03 -.164E-03
-.428E+01 -.418E+01 -.864E+01 0.472E+01 0.379E+01 0.884E+01 -.594E-01 -.673E-01 -.404E+00 -.244E-04 0.423E-03 0.273E-03
-.161E+02 -.280E+00 0.144E+02 0.159E+02 0.272E+00 -.142E+02 -.269E+01 0.252E+00 0.119E+01 0.903E-04 0.175E-03 -.293E-03
-.210E+02 0.288E+02 -.118E+02 0.235E+02 -.319E+02 0.132E+02 -.281E+01 0.365E+01 -.170E+01 0.920E-03 -.404E-03 0.431E-03
-----------------------------------------------------------------------------------------------
-.643E+01 0.216E+01 -.340E+02 -.711E-14 0.320E-13 -.355E-14 0.643E+01 -.217E+01 0.340E+02 0.638E-03 0.926E-02 0.339E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.016225 0.084272 0.029754
20.24783 2.75557 6.48043 0.105012 -0.318521 1.508675
8.39717 2.37272 10.69897 -0.178863 0.700513 -0.002255
21.91355 7.83938 1.21833 0.376813 -0.467185 0.226106
2.74873 15.84509 7.95902 -0.002552 0.420549 0.509834
3.04081 12.16012 10.26489 0.917783 -0.426897 1.936197
15.06525 11.77792 9.21703 0.553899 -0.563087 0.527252
0.62823 9.77657 5.57956 -0.091085 0.676016 2.287993
11.66363 4.83946 3.08373 -0.392331 0.096689 0.236775
20.25542 2.32995 8.25738 0.118268 0.398395 -1.450005
16.39831 5.10556 12.65995 -0.826694 0.319156 0.685567
14.83536 2.53963 0.34963 0.000462 0.126205 -0.051425
8.74809 8.03386 12.86428 -0.151866 -0.076347 -0.142588
8.59997 10.19411 17.63038 -0.004063 0.007920 0.053604
10.68089 5.01591 3.67803 0.402669 -0.089025 -0.272458
10.00131 13.92918 1.05929 -0.019653 -0.053132 0.022445
6.05789 3.79320 2.15068 -0.047812 -0.015544 0.027454
3.23996 3.08538 10.42563 -0.084735 -0.445864 -0.514355
7.77377 4.45710 10.79097 0.113704 -0.494200 0.017210
14.51637 5.84179 14.28590 0.299606 0.002326 -0.955583
16.70496 9.50600 14.68733 -0.014811 -0.023943 -0.009911
0.59406 10.15243 6.79114 0.047214 -0.695659 -2.274364
8.42675 4.02303 10.61694 0.044295 -0.204826 0.010724
5.20443 7.68959 13.58190 0.270786 0.023259 -0.059962
15.77753 11.13134 9.90814 -0.542545 0.622389 -0.612126
3.61501 11.96364 11.36084 -1.009443 0.402145 -1.923925
11.72276 7.26931 11.76784 2.907285 -0.167785 -0.751893
15.09176 15.01129 6.80953 0.029453 -0.076280 0.066575
17.91328 8.92659 6.55018 0.015444 0.033452 0.019347
-0.03127 6.12782 9.32437 -0.053425 -0.112958 -0.068330
0.37880 9.64319 11.99236 0.143128 0.090529 -0.076673
6.87307 13.61697 8.68742 0.149733 -0.363339 0.333650
2.31010 2.12383 3.57563 0.029916 0.014650 0.058018
2.28864 12.65739 0.58864 -0.005099 -0.010449 -0.010215
8.17726 11.32109 10.54348 -0.224777 0.290287 -0.297940
12.68276 7.26791 13.00732 0.382905 -0.447765 -0.204546
12.63904 7.19512 11.45596 -2.894874 0.244239 1.375439
0.58212 6.97081 1.62263 -0.379967 0.499816 -0.254064
-----------------------------------------------------------------------------------
total drift: 0.002301 -0.006239 -0.007703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.2823539373 eV
energy without entropy= -53.8874552161 energy(sigma->0) = -54.81738770
d Force =-0.8457243E+00[-0.121E+01,-0.479E+00] d Energy =-0.8196417E+00-0.261E-01
d Force = 0.1646854E+02[ 0.140E+02, 0.190E+02] d Ewald = 0.1685449E+02-0.386E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.258E+01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 73.4449
eigenvalue spectrum of G is652.4944 39.1779 26.0816 6.8531 6.8531 0.5249 0.1041 0.1041 0.6150 1.6406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3824810E+01 (-0.8148804E+02)
number of electron 88.0000025 magnetization
augmentation part 1.2736705 magnetization
free energy = -0.514575378658E+02 energy without entropy= -0.500750336557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.9124783E+02 (-0.3782606E+02)
number of electron 87.9999908 magnetization
augmentation part 3.2764814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3500
0.3500
free energy = -0.142705364352E+03 energy without entropy= -0.142678051990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4122685E+02 (-0.6617967E+01)
number of electron 87.9999969 magnetization
augmentation part 0.9973948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
0.3399 0.1460
free energy = -0.101478514700E+03 energy without entropy= -0.101359275568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1334493E+02 (-0.5370081E+01)
number of electron 87.9999947 magnetization
augmentation part 3.2541683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2131
0.2641 0.2641 0.1111
free energy = -0.881335804421E+02 energy without entropy= -0.879100804978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1078318E+02 (-0.2926478E+01)
number of electron 87.9999862 magnetization
augmentation part 2.2087513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1769
0.2702 0.2702 0.0835 0.0835
free energy = -0.773504014706E+02 energy without entropy= -0.773256525564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4831111E+01 (-0.2549844E+01)
number of electron 87.9999948 magnetization
augmentation part 2.8617861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1773
0.2857 0.2857 0.1311 0.1311 0.0530
free energy = -0.725192908312E+02 energy without entropy= -0.719957767771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1121040E+01 (-0.6308035E+00)
number of electron 88.0000005 magnetization
augmentation part 1.9831047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1636
0.3141 0.3141 0.1321 0.1321 0.0447 0.0447
free energy = -0.713982512040E+02 energy without entropy= -0.710954171725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1545572E+01 (-0.7220100E+00)
number of electron 87.9999910 magnetization
augmentation part 2.1286189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1570
0.3486 0.3486 0.1303 0.1303 0.0580 0.0580 0.0256
free energy = -0.698526789583E+02 energy without entropy= -0.693548775221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2426223E+01 (-0.2582054E+00)
number of electron 87.9999941 magnetization
augmentation part 3.1339902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1634
0.3970 0.3970 0.1544 0.1544 0.0680 0.0680 0.0341 0.0341
free energy = -0.674264557317E+02 energy without entropy= -0.669934773898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2991217E+01 (-0.2852022E+00)
number of electron 87.9999970 magnetization
augmentation part 2.1010403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.4060 0.4060 0.1550 0.1550 0.0870 0.0870 0.0582 0.0336 0.0336
free energy = -0.644352390145E+02 energy without entropy= -0.633843287837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7614284E+00 (-0.1680665E+00)
number of electron 87.9999949 magnetization
augmentation part 2.2224323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1729
0.4655 0.4655 0.2013 0.2013 0.1014 0.1014 0.0633 0.0633 0.0331 0.0331
free energy = -0.636738105968E+02 energy without entropy= -0.628310499027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1438089E+01 (-0.2241714E+00)
number of electron 87.9999964 magnetization
augmentation part 2.1216849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
0.5591 0.5591 0.2251 0.2251 0.1626 0.0748 0.0748 0.0552 0.0552 0.0330
0.0330
free energy = -0.622357220855E+02 energy without entropy= -0.613126330571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1767629E+01 (-0.3474067E+00)
number of electron 87.9999920 magnetization
augmentation part 2.1820463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
0.6169 0.6169 0.2558 0.2558 0.1746 0.0932 0.0932 0.0583 0.0583 0.0325
0.0325 0.0425
free energy = -0.604680927704E+02 energy without entropy= -0.594256228936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8363726E+00 (-0.1729852E+00)
number of electron 87.9999937 magnetization
augmentation part 2.4506578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2015
0.6893 0.6893 0.2964 0.2964 0.1791 0.0973 0.0973 0.0605 0.0605 0.0437
0.0437 0.0328 0.0328
free energy = -0.596317201296E+02 energy without entropy= -0.588414525890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1158234E+01 (-0.2395552E+00)
number of electron 87.9999917 magnetization
augmentation part 2.4466457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2036
0.7539 0.7539 0.2971 0.2971 0.1652 0.1140 0.1140 0.0703 0.0703 0.0638
0.0481 0.0326 0.0326 0.0367
free energy = -0.584734857418E+02 energy without entropy= -0.577129798398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6255579E+00 (-0.1099295E+00)
number of electron 87.9999929 magnetization
augmentation part 2.7618443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2009
0.7872 0.7872 0.2850 0.2850 0.1837 0.1837 0.0857 0.0787 0.0787 0.0597
0.0597 0.0404 0.0326 0.0326 0.0338
free energy = -0.578479278382E+02 energy without entropy= -0.571687773725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1091849E+01 (-0.9450602E-01)
number of electron 87.9999924 magnetization
augmentation part 2.1367830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1969
0.7963 0.7963 0.2735 0.2735 0.2113 0.2113 0.1266 0.0841 0.0841 0.0594
0.0594 0.0326 0.0326 0.0411 0.0387 0.0301
free energy = -0.567560791939E+02 energy without entropy= -0.556763497597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 18) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2909273E+00 (-0.5456335E-01)
number of electron 87.9999940 magnetization
augmentation part 2.1866757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2016
0.8141 0.8141 0.3108 0.3108 0.2321 0.2321 0.1741 0.0910 0.0910 0.0613
0.0613 0.0508 0.0465 0.0326 0.0326 0.0406 0.0304
free energy = -0.564651518562E+02 energy without entropy= -0.553070013440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2192335E-01 (-0.4151825E-01)
number of electron 87.9999942 magnetization
augmentation part 2.1067234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.8669 0.8669 0.3872 0.3872 0.2456 0.2456 0.1948 0.0927 0.0927 0.0813
0.0618 0.0618 0.0547 0.0441 0.0326 0.0326 0.0388 0.0302
free energy = -0.564432285032E+02 energy without entropy= -0.553126048245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6175548E+00 (-0.5406353E-01)
number of electron 87.9999945 magnetization
augmentation part 2.0068366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2223
0.9527 0.9527 0.4365 0.4365 0.2681 0.2681 0.1741 0.1472 0.0880 0.0880
0.0693 0.0607 0.0607 0.0326 0.0326 0.0444 0.0410 0.0410 0.0302
free energy = -0.558256736772E+02 energy without entropy= -0.547514745970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1050855E+00 (-0.3452631E-01)
number of electron 88.0000003 magnetization
augmentation part 1.6106134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
0.9827 0.9827 0.4511 0.4511 0.2676 0.2676 0.2402 0.1352 0.0871 0.0871
0.0896 0.0615 0.0615 0.0550 0.0447 0.0326 0.0326 0.0379 0.0379 0.0304
free energy = -0.557205881283E+02 energy without entropy= -0.544410239795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1199664E+01 (-0.3378877E+00)
number of electron 88.0000037 magnetization
augmentation part 1.1888899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
0.9418 0.9418 0.6024 0.3957 0.3957 0.2267 0.2267 0.1514 0.0885 0.0885
0.0652 0.0652 0.0610 0.0610 0.0501 0.0501 0.0326 0.0326 0.0417 0.0417
0.0303
free energy = -0.569202519052E+02 energy without entropy= -0.558069673996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6785876E+00 (-0.1372977E+00)
number of electron 88.0000037 magnetization
augmentation part 1.6077520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2083
0.8923 0.8923 0.6202 0.3980 0.3980 0.2088 0.2088 0.1405 0.0980 0.0980
0.0893 0.0893 0.0615 0.0615 0.0553 0.0553 0.0326 0.0326 0.0408 0.0408
0.0394 0.0303
free energy = -0.562416643231E+02 energy without entropy= -0.551683667834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3802948E+00 (-0.1418705E+00)
number of electron 88.0000031 magnetization
augmentation part 1.5446186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2040
0.8421 0.8421 0.6397 0.3872 0.3872 0.1964 0.1964 0.1795 0.1773 0.1773
0.0891 0.0891 0.0614 0.0614 0.0633 0.0477 0.0386 0.0386 0.0412 0.0412
0.0326 0.0326 0.0303
free energy = -0.558613694852E+02 energy without entropy= -0.546526084602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 25) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3894522E+00 (-0.1768377E+00)
number of electron 87.9999984 magnetization
augmentation part 1.7218370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2052
0.7812 0.7812 0.5146 0.5146 0.4050 0.4050 0.2249 0.2249 0.1419 0.1419
0.1320 0.0867 0.0867 0.0614 0.0614 0.0540 0.0495 0.0406 0.0406 0.0326
0.0326 0.0410 0.0410 0.0303
free energy = -0.554719172812E+02 energy without entropy= -0.540523426188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2300285E+00 (-0.8180236E-01)
number of electron 88.0000000 magnetization
augmentation part 1.4984330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
0.9840 0.9840 0.8209 0.8209 0.3838 0.3838 0.2101 0.2101 0.1708 0.1363
0.1363 0.0886 0.0886 0.0681 0.0617 0.0617 0.0587 0.0471 0.0398 0.0398
0.0326 0.0326 0.0410 0.0410 0.0303
free energy = -0.557019458189E+02 energy without entropy= -0.542763968287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3588317E+00 (-0.2691227E+00)
number of electron 87.9999939 magnetization
augmentation part 2.0468143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2511
1.1719 1.1719 0.8563 0.8563 0.3770 0.3770 0.2076 0.2076 0.1632 0.1599
0.1599 0.0949 0.0883 0.0883 0.0616 0.0616 0.0656 0.0559 0.0479 0.0396
0.0396 0.0411 0.0411 0.0326 0.0326 0.0303
free energy = -0.560607774961E+02 energy without entropy= -0.548546747075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3412664E+00 (-0.5692311E-01)
number of electron 87.9999933 magnetization
augmentation part 2.1973390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2591
1.3199 1.3199 0.8678 0.8678 0.3693 0.3693 0.2209 0.2209 0.1896 0.1896
0.1305 0.1305 0.0873 0.0873 0.0792 0.0617 0.0617 0.0595 0.0595 0.0472
0.0397 0.0397 0.0410 0.0410 0.0326 0.0326 0.0303
free energy = -0.564020438467E+02 energy without entropy= -0.553103681523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 29) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1325597E+00 (-0.4673453E-01)
number of electron 87.9999936 magnetization
augmentation part 2.1329572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2595
1.5326 1.2231 0.8537 0.8537 0.3698 0.3698 0.2480 0.2480 0.2056 0.2056
0.1385 0.1385 0.0981 0.0880 0.0880 0.0617 0.0617 0.0624 0.0624 0.0537
0.0475 0.0326 0.0326 0.0303 0.0397 0.0397 0.0411 0.0411
free energy = -0.565346035916E+02 energy without entropy= -0.553614027355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3192864E+00 (-0.2870054E-01)
number of electron 87.9999952 magnetization
augmentation part 2.0003639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
1.6377 1.2096 0.8333 0.8333 0.3785 0.3785 0.3618 0.2243 0.2243 0.1630
0.1630 0.1480 0.1480 0.0879 0.0879 0.0837 0.0617 0.0617 0.0625 0.0625
0.0553 0.0473 0.0326 0.0326 0.0303 0.0410 0.0410 0.0397 0.0397
free energy = -0.562153172005E+02 energy without entropy= -0.550446321184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3389198E+00 (-0.1722801E-01)
number of electron 87.9999961 magnetization
augmentation part 2.0347219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2649
1.8286 1.1641 0.8136 0.8136 0.4947 0.3858 0.3858 0.2399 0.2399 0.1622
0.1622 0.1592 0.1592 0.0875 0.0875 0.0939 0.0617 0.0617 0.0656 0.0656
0.0576 0.0530 0.0473 0.0326 0.0326 0.0303 0.0411 0.0411 0.0397 0.0397
free energy = -0.558763973855E+02 energy without entropy= -0.546919768341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2802829E+00 (-0.1909418E-01)
number of electron 87.9999975 magnetization
augmentation part 2.0125249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
2.0721 1.0400 0.8189 0.8189 0.3812 0.3812 0.3665 0.3665 0.2265 0.2265
0.1713 0.1713 0.1441 0.1441 0.0879 0.0879 0.0872 0.0617 0.0617 0.0634
0.0634 0.0559 0.0326 0.0326 0.0303 0.0397 0.0397 0.0528 0.0474 0.0410
0.0410
free energy = -0.555961144998E+02 energy without entropy= -0.543152604627E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 33) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.4297385E-01 (-0.6100079E-02)
number of electron 87.9999970 magnetization
augmentation part 2.0390923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
2.0702 1.0404 0.8183 0.8183 0.3811 0.3811 0.3631 0.3631 0.2269 0.2269
0.1719 0.1719 0.1438 0.1438 0.0879 0.0879 0.0873 0.0617 0.0617 0.0634
0.0634 0.0559 0.0531 0.0474 0.0397 0.0397 0.0326 0.0326 0.0410 0.0410
0.0303 0.0155
free energy = -0.555531406528E+02 energy without entropy= -0.542568010873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4546361E-02 (-0.3425984E-03)
number of electron 87.9999972 magnetization
augmentation part 2.0147468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2539
2.0748 1.0403 0.8178 0.8178 0.3817 0.3817 0.3738 0.3738 0.2267 0.2267
0.1718 0.1718 0.1444 0.1444 0.0602 0.0879 0.0879 0.0875 0.0617 0.0617
0.0631 0.0631 0.0561 0.0540 0.0326 0.0326 0.0303 0.0397 0.0397 0.0474
0.0411 0.0411 0.0429
free energy = -0.555576870135E+02 energy without entropy= -0.542475494572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2874930E-02 ( 0.2448859E-03)
number of electron 87.9999972 magnetization
augmentation part 2.0138188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
2.0797 1.0530 0.8138 0.8138 0.3821 0.3821 0.3544 0.3544 0.2337 0.2337
0.1815 0.1815 0.1703 0.1703 0.1448 0.1448 0.0879 0.0879 0.0870 0.0617
0.0617 0.0629 0.0629 0.0599 0.0326 0.0326 0.0303 0.0397 0.0397 0.0410
0.0410 0.0473 0.0555 0.0514
free energy = -0.555605619433E+02 energy without entropy= -0.542493249599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4091380E-03 ( 0.2095271E-02)
number of electron 87.9999976 magnetization
augmentation part 1.9879642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
2.0927 1.0537 0.8149 0.8149 0.3823 0.3823 0.3586 0.3586 0.2540 0.2540
0.2346 0.2346 0.1704 0.1704 0.1450 0.1450 0.0879 0.0879 0.0871 0.0617
0.0617 0.0671 0.0326 0.0326 0.0303 0.0397 0.0397 0.0602 0.0602 0.0410
0.0410 0.0474 0.0544 0.0538 0.0538
free energy = -0.555601528053E+02 energy without entropy= -0.542362458514E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 37) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8842007E-03 (-0.1984844E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9987947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
2.1081 1.0560 0.8150 0.8150 0.3814 0.3814 0.3763 0.3763 0.3408 0.3408
0.2249 0.2249 0.1733 0.1733 0.1459 0.1459 0.0980 0.0980 0.0878 0.0878
0.0845 0.0617 0.0617 0.0638 0.0638 0.0326 0.0326 0.0303 0.0397 0.0397
0.0410 0.0410 0.0473 0.0582 0.0557 0.0516
free energy = -0.555592686046E+02 energy without entropy= -0.542227326846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1091458E-02 (-0.1875028E-02)
number of electron 87.9999975 magnetization
augmentation part 2.0098043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
2.1091 1.0557 0.8168 0.8168 0.3874 0.3874 0.3794 0.3794 0.3803 0.3803
0.2177 0.2177 0.1792 0.1792 0.1443 0.1443 0.1437 0.1437 0.0879 0.0879
0.0871 0.0617 0.0617 0.0650 0.0630 0.0630 0.0326 0.0326 0.0303 0.0397
0.0397 0.0410 0.0410 0.0473 0.0559 0.0559 0.0518
free energy = -0.555603600629E+02 energy without entropy= -0.542207341545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 39) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2053481E-02 (-0.1556705E-02)
number of electron 87.9999971 magnetization
augmentation part 2.0261902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2578
2.0994 1.0613 0.8181 0.8181 0.4126 0.4126 0.4067 0.4067 0.3801 0.3801
0.2191 0.2191 0.2158 0.2158 0.1664 0.1664 0.1448 0.1448 0.0879 0.0879
0.0872 0.0617 0.0617 0.0326 0.0326 0.0303 0.0397 0.0397 0.0410 0.0410
0.0637 0.0637 0.0647 0.0473 0.0516 0.0587 0.0587 0.0556
free energy = -0.555624135441E+02 energy without entropy= -0.542276066722E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1275246E-01 (-0.1494169E-02)
number of electron 87.9999971 magnetization
augmentation part 1.9705497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
2.2177 1.0705 0.8078 0.8078 0.7437 0.7437 0.3909 0.3909 0.3515 0.3515
0.3181 0.3181 0.2292 0.2292 0.1699 0.1699 0.1469 0.1469 0.1368 0.0879
0.0879 0.0875 0.0617 0.0617 0.0697 0.0641 0.0641 0.0326 0.0326 0.0303
0.0397 0.0397 0.0410 0.0410 0.0473 0.0606 0.0517 0.0557 0.0568
free energy = -0.555496610872E+02 energy without entropy= -0.541698560621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 41) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2172295E-02 (-0.2902144E-02)
number of electron 87.9999971 magnetization
augmentation part 1.9178879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2887
2.3100 1.0394 0.8991 0.8991 0.8077 0.8077 0.3875 0.3875 0.3816 0.3816
0.3444 0.3444 0.2297 0.2297 0.2173 0.1699 0.1699 0.1467 0.1467 0.1342
0.0879 0.0879 0.0875 0.0617 0.0617 0.0693 0.0642 0.0642 0.0326 0.0326
0.0303 0.0397 0.0397 0.0410 0.0410 0.0473 0.0602 0.0517 0.0557 0.0566
free energy = -0.555474887927E+02 energy without entropy= -0.541402560197E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 42) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7456703E-02 (-0.6304051E-03)
number of electron 87.9999970 magnetization
augmentation part 1.9458786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
2.3541 1.0901 0.8961 0.8961 0.8105 0.8105 0.4740 0.4740 0.3894 0.3894
0.3463 0.3463 0.2565 0.2565 0.2345 0.2345 0.1699 0.1699 0.1467 0.1467
0.1327 0.0879 0.0879 0.0875 0.0617 0.0617 0.0694 0.0641 0.0641 0.0326
0.0326 0.0303 0.0397 0.0397 0.0410 0.0410 0.0473 0.0602 0.0517 0.0557
0.0567
free energy = -0.555549454954E+02 energy without entropy= -0.541524513252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 43) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2199245E-02 (-0.2009637E-02)
number of electron 87.9999977 magnetization
augmentation part 1.8689531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3029
2.3960 1.0705 0.8111 0.8111 0.7793 0.7793 0.7132 0.5281 0.5281 0.3900
0.3900 0.3499 0.3499 0.2310 0.2310 0.2423 0.2423 0.1698 0.1698 0.1465
0.1465 0.1330 0.0879 0.0879 0.0875 0.0617 0.0617 0.0694 0.0641 0.0641
0.0326 0.0326 0.0303 0.0397 0.0397 0.0410 0.0410 0.0473 0.0602 0.0517
0.0557 0.0567
free energy = -0.555527462501E+02 energy without entropy= -0.541067343504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 44) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2215101E-02 (-0.3282538E-03)
number of electron 87.9999975 magnetization
augmentation part 1.8957239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
2.4600 1.1428 1.0751 1.0751 0.8118 0.8118 0.8558 0.5245 0.5245 0.3895
0.3895 0.3497 0.3497 0.2693 0.2693 0.2319 0.2319 0.2381 0.1698 0.1698
0.1466 0.1466 0.1330 0.0879 0.0879 0.0875 0.0617 0.0617 0.0694 0.0641
0.0641 0.0326 0.0326 0.0303 0.0397 0.0397 0.0410 0.0410 0.0473 0.0602
0.0517 0.0557 0.0567
free energy = -0.555549613508E+02 energy without entropy= -0.541139507078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2102449E-03 (-0.1172139E-03)
number of electron 87.9999977 magnetization
augmentation part 1.8852112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
2.4936 1.1896 1.1896 1.0652 0.8119 0.8119 0.7241 0.7241 0.6111 0.3896
0.3896 0.3489 0.3489 0.3548 0.3548 0.2316 0.2316 0.2345 0.2345 0.1699
0.1699 0.1466 0.1466 0.1330 0.0879 0.0879 0.0875 0.0617 0.0617 0.0694
0.0641 0.0641 0.0326 0.0326 0.0303 0.0397 0.0397 0.0410 0.0410 0.0473
0.0602 0.0517 0.0557 0.0567
free energy = -0.555551715957E+02 energy without entropy= -0.541110648099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6594173E-03 (-0.1335343E-03)
number of electron 87.9999976 magnetization
augmentation part 1.8952676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
2.5248 1.3529 1.3529 0.4617 0.4617 0.5479 0.5479 0.4837 0.4837 0.5265
0.3449 0.3220 0.3220 0.3059 0.1687 0.1687 0.1799 0.1661 0.1333 0.0858
0.0858 0.0155 0.0208 0.0208 0.0724 0.0724 0.0729 0.0690 0.0338 0.0435
0.0435 0.0429 0.0429 0.0415 0.0465 0.0612 0.0526 0.0526 0.0556 0.0556
free energy = -0.555558310130E+02 energy without entropy= -0.541198018797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6629148E-05 (-0.5310742E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9006032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
2.4996 1.2818 1.2818 0.6255 0.6255 0.5940 0.5940 0.5050 0.5050 0.5172
0.3298 0.3298 0.3519 0.3166 0.1925 0.1925 0.0869 0.0869 0.1599 0.1599
0.1318 0.0139 0.0828 0.0828 0.0252 0.0737 0.0737 0.0295 0.0691 0.0397
0.0397 0.0421 0.0421 0.0426 0.0426 0.0623 0.0579 0.0555 0.0511 0.0511
0.0517
free energy = -0.555558376421E+02 energy without entropy= -0.541198183377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 48) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4837327E-03 (-0.3639176E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8709011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
2.5008 1.3188 1.1665 0.6056 0.6056 0.5662 0.5662 0.5772 0.4808 0.4808
0.3448 0.3448 0.3635 0.2903 0.2903 0.3169 0.1093 0.1093 0.1884 0.1601
0.1332 0.0149 0.0833 0.0833 0.0843 0.0247 0.0247 0.0770 0.0314 0.0686
0.0667 0.0435 0.0435 0.0424 0.0424 0.0413 0.0610 0.0490 0.0490 0.0549
0.0549 0.0518
free energy = -0.555563213748E+02 energy without entropy= -0.541073310654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6972589E-03 (-0.1592449E-03)
number of electron 87.9999977 magnetization
augmentation part 1.8893407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3263
2.4987 1.4269 1.1273 1.1273 0.9810 0.6328 0.6328 0.6525 0.3577 0.3236
0.3236 0.4102 0.4102 0.3577 0.3184 0.2827 0.2827 0.2015 0.2015 0.0812
0.1543 0.1321 0.0867 0.0867 0.0137 0.0828 0.0828 0.0257 0.0257 0.0305
0.0426 0.0426 0.0413 0.0413 0.0683 0.0669 0.0631 0.0497 0.0497 0.0571
0.0556 0.0499 0.0523
free energy = -0.555556241160E+02 energy without entropy= -0.541134750054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5157808E-03 (-0.6041807E-04)
number of electron 87.9999978 magnetization
augmentation part 1.8798040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
2.5030 1.8308 1.8308 1.3015 1.3015 0.7707 0.6348 0.6348 0.5255 0.5255
0.5254 0.3405 0.3405 0.3601 0.2916 0.2916 0.3085 0.2844 0.2211 0.2211
0.0455 0.1591 0.1325 0.0138 0.0768 0.0768 0.0834 0.0834 0.0249 0.0249
0.0320 0.0429 0.0429 0.0682 0.0682 0.0418 0.0418 0.0465 0.0465 0.0609
0.0575 0.0575 0.0530 0.0541
free energy = -0.555561398967E+02 energy without entropy= -0.541092234040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1318445E-03 (-0.8322147E-04)
number of electron 87.9999976 magnetization
augmentation part 1.8943273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
2.4321 1.9464 1.9464 1.1020 0.6978 0.6978 0.5076 0.5076 0.4846 0.3967
0.3967 0.3004 0.3004 0.3152 0.2765 0.0997 0.0997 0.1944 0.1331 0.1331
0.0883 0.0115 0.0145 0.0222 0.0711 0.0711 0.0312 0.0312 0.0665 0.0375
0.0393 0.0393 0.0419 0.0419 0.0632 0.0572 0.0572 0.0525 0.0525 0.0526
free energy = -0.555560080522E+02 energy without entropy= -0.541153894636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1241515E-02 (-0.1949439E-03)
number of electron 87.9999979 magnetization
augmentation part 1.8645145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
2.6029 2.6029 2.5186 1.1941 1.2351 0.8476 0.8476 0.6586 0.3094 0.3094
0.4161 0.4161 0.3481 0.3118 0.2916 0.2916 0.1885 0.1885 0.0224 0.1289
0.0832 0.0832 0.0114 0.0135 0.0791 0.0704 0.0704 0.0246 0.0666 0.0274
0.0308 0.0406 0.0406 0.0369 0.0369 0.0434 0.0590 0.0513 0.0513 0.0547
0.0525
free energy = -0.555572495673E+02 energy without entropy= -0.541035869196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 53) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7298414E-03 (-0.4955591E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9108659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4160
2.6336 2.6336 2.5300 1.1506 1.2667 0.8495 0.8495 0.6776 0.5236 0.5236
0.3064 0.3064 0.3537 0.3537 0.3324 0.3324 0.3090 0.1800 0.1800 0.0260
0.1335 0.0874 0.0115 0.0135 0.0766 0.0766 0.0231 0.0325 0.0325 0.0690
0.0690 0.0407 0.0407 0.0392 0.0392 0.0384 0.0636 0.0590 0.0506 0.0506
0.0547 0.0525
free energy = -0.555565197259E+02 energy without entropy= -0.541260280454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 54) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5519378E-04 (-0.6622014E-04)
number of electron 87.9999977 magnetization
augmentation part 1.8916303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
2.8604 2.8604 2.6666 1.6536 1.6536 1.1195 0.7758 0.7758 0.3145 0.3145
0.4712 0.4712 0.4720 0.3398 0.3398 0.3522 0.3066 0.3039 0.1779 0.1779
0.0277 0.1333 0.0879 0.0125 0.0121 0.0757 0.0757 0.0236 0.0709 0.0303
0.0303 0.0380 0.0384 0.0384 0.0425 0.0425 0.0500 0.0500 0.0680 0.0620
0.0589 0.0526 0.0548
free energy = -0.555565749197E+02 energy without entropy= -0.541152681208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 55) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1605715E-03 (-0.9627401E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8907594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4480
2.7984 2.7984 2.6705 1.8128 1.0699 1.2438 0.8239 0.8239 0.6884 0.3107
0.3107 0.4612 0.4086 0.3812 0.3066 0.3066 0.3488 0.3058 0.3058 0.1836
0.1836 0.0245 0.1338 0.0877 0.0093 0.0133 0.0786 0.0240 0.0671 0.0671
0.0680 0.0321 0.0321 0.0494 0.0494 0.0395 0.0395 0.0380 0.0405 0.0505
0.0510 0.0598 0.0578 0.0564
free energy = -0.555567354912E+02 energy without entropy= -0.541167376177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 56) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7526173E-04 (-0.1076344E-04)
number of electron 87.9999976 magnetization
augmentation part 1.8974516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4130
2.5421 2.5421 2.5063 1.5713 1.0665 1.0665 0.6397 0.5473 0.4118 0.2634
0.2634 0.3672 0.3099 0.3099 0.3127 0.3127 0.2274 0.1693 0.1346 0.1034
0.0068 0.0117 0.0173 0.0173 0.0746 0.0521 0.0521 0.0682 0.0297 0.0297
0.0364 0.0364 0.0448 0.0448 0.0467 0.0467 0.0635 0.0563 0.0563 0.0601
free energy = -0.555568107529E+02 energy without entropy= -0.541196141624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 57) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8565481E-04 (-0.6737794E-05)
number of electron 87.9999976 magnetization
augmentation part 1.8995263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4336
2.6930 2.6930 2.7305 1.8273 1.0314 1.0314 0.8509 0.5937 0.4898 0.4241
0.2893 0.2893 0.3342 0.3220 0.2823 0.2823 0.2532 0.1854 0.1366 0.1043
0.0883 0.0068 0.0112 0.0176 0.0176 0.0374 0.0374 0.0290 0.0309 0.0377
0.0377 0.0687 0.0687 0.0670 0.0566 0.0566 0.0598 0.0569 0.0569 0.0450
0.0476
free energy = -0.555568964077E+02 energy without entropy= -0.541211703066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 58) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.2253532E-04 (-0.2035563E-05)
number of electron 87.9999976 magnetization
augmentation part 1.8978594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4501
2.5348 2.5348 2.7505 2.0964 1.3466 1.3466 0.8197 0.7596 0.4806 0.4806
0.2871 0.2871 0.3056 0.3056 0.3557 0.3266 0.3266 0.2405 0.1689 0.1351
0.1024 0.0543 0.0543 0.0069 0.0105 0.0154 0.0185 0.0760 0.0303 0.0303
0.0701 0.0348 0.0371 0.0412 0.0412 0.0654 0.0464 0.0494 0.0597 0.0584
0.0556 0.0556
free energy = -0.555568738724E+02 energy without entropy= -0.541203039305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 59) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1192902E-03 (-0.1965768E-05)
number of electron 87.9999976 magnetization
augmentation part 1.9007600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
2.8650 2.5410 2.5410 2.2277 1.3133 1.3133 0.8277 0.8277 0.5933 0.4631
0.3109 0.3109 0.3906 0.3026 0.3026 0.3595 0.3201 0.3201 0.2375 0.1715
0.1350 0.1058 0.0066 0.0123 0.0755 0.0154 0.0180 0.0587 0.0587 0.0259
0.0338 0.0338 0.0333 0.0416 0.0416 0.0678 0.0445 0.0621 0.0582 0.0582
0.0498 0.0549 0.0549
free energy = -0.555569931626E+02 energy without entropy= -0.541218311782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 60) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2986490E-04 (-0.8202905E-05)
number of electron 87.9999976 magnetization
augmentation part 1.8948680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
3.7783 2.5580 2.5580 2.5056 1.3947 1.3947 0.8394 0.7322 0.7322 0.5041
0.2981 0.2981 0.4127 0.4127 0.2868 0.2868 0.3368 0.3247 0.3247 0.2299
0.1919 0.1315 0.1108 0.0070 0.0113 0.0163 0.0180 0.0755 0.0589 0.0589
0.0241 0.0340 0.0340 0.0345 0.0407 0.0407 0.0692 0.0468 0.0489 0.0631
0.0586 0.0586 0.0552 0.0552
free energy = -0.555569632977E+02 energy without entropy= -0.541191450672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 61) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1036481E-03 (-0.1446455E-05)
number of electron 87.9999976 magnetization
augmentation part 1.8933227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
3.6809 2.4379 1.0938 1.0483 1.0483 0.8997 0.6466 0.6466 0.5036 0.2167
0.2167 0.3460 0.3460 0.3251 0.3251 0.3165 0.3165 0.2309 0.1471 0.1337
0.0770 0.0770 0.0059 0.0110 0.0166 0.0147 0.0716 0.0716 0.0310 0.0310
0.0347 0.0347 0.0402 0.0402 0.0427 0.0652 0.0544 0.0570 0.0593 0.0593
free energy = -0.555570669459E+02 energy without entropy= -0.541184515814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 62) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1880085E-04 (-0.3572843E-06)
number of electron 87.9999976 magnetization
augmentation part 1.8926305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
3.7134 2.4732 1.2697 1.0202 1.0202 0.9133 0.6837 0.6837 0.5004 0.2237
0.2237 0.4374 0.3313 0.3313 0.3365 0.3365 0.3326 0.2281 0.2281 0.1342
0.1166 0.0868 0.0868 0.0056 0.0125 0.0167 0.0146 0.0702 0.0702 0.0295
0.0295 0.0340 0.0340 0.0416 0.0416 0.0422 0.0652 0.0530 0.0530 0.0580
0.0580
free energy = -0.555570857467E+02 energy without entropy= -0.541180771664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 63) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1419083E-04 (-0.2004353E-06)
number of electron 87.9999977 magnetization
augmentation part 1.8924183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
3.5666 2.5262 1.3981 1.3981 0.7952 0.7952 0.8249 0.8249 0.6528 0.4372
0.4372 0.2045 0.2045 0.4154 0.3688 0.3283 0.3283 0.2828 0.2380 0.2380
0.1336 0.1082 0.0063 0.0811 0.0811 0.0133 0.0172 0.0147 0.0276 0.0276
0.0315 0.0347 0.0347 0.0426 0.0716 0.0680 0.0651 0.0471 0.0519 0.0519
0.0580 0.0580
free energy = -0.555570999376E+02 energy without entropy= -0.541179225130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 64) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1724106E-04 (-0.3160538E-06)
number of electron 87.9999976 magnetization
augmentation part 1.8934736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
3.7828 2.5689 1.8491 1.8491 1.1560 1.1560 1.0006 0.7876 0.7876 0.4987
0.4359 0.4359 0.2134 0.2134 0.3671 0.3407 0.3263 0.3263 0.2977 0.2554
0.1855 0.1327 0.1022 0.0795 0.0795 0.0063 0.0109 0.0155 0.0144 0.0698
0.0302 0.0302 0.0331 0.0346 0.0438 0.0438 0.0422 0.0548 0.0548 0.0649
0.0585 0.0574 0.0577
free energy = -0.555571171786E+02 energy without entropy= -0.541184862337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 65) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2039730E-04 (-0.6227911E-06)
number of electron 87.9999977 magnetization
augmentation part 1.8924154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
4.4776 2.9353 2.3787 1.5811 1.3161 1.3161 1.0139 0.7789 0.7789 0.6928
0.4747 0.4404 0.2138 0.2138 0.3698 0.3344 0.3320 0.2952 0.2952 0.2993
0.2229 0.1880 0.1327 0.1019 0.0767 0.0767 0.0066 0.0109 0.0151 0.0151
0.0702 0.0298 0.0298 0.0311 0.0378 0.0378 0.0448 0.0448 0.0541 0.0541
0.0650 0.0590 0.0574 0.0569
free energy = -0.555571375759E+02 energy without entropy= -0.541179071257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 66) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1501144E-04 (-0.3599666E-05)
number of electron 87.9999977 magnetization
augmentation part 1.8924918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
2.8622 2.8622 1.3917 1.3917 1.0904 1.0904 0.5789 0.5789 0.5159 0.5159
0.3739 0.3561 0.2524 0.2524 0.3063 0.3063 0.2535 0.1327 0.1255 0.0545
0.0545 0.0796 0.0796 0.0071 0.0089 0.0170 0.0170 0.0800 0.0342 0.0342
0.0359 0.0686 0.0656 0.0470 0.0470 0.0453 0.0613 0.0568 0.0559 0.0559
free energy = -0.555571525874E+02 energy without entropy= -0.541178025485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 67) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.5685634E-05 (-0.4432279E-06)
number of electron 87.9999977 magnetization
augmentation part 1.8924918 magnetization
free energy = -0.555571469017E+02 energy without entropy= -0.541171337433E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0997 2 -94.4823 3 -62.6478 4 -62.1102 5 -62.9469
6 -62.2185 7 -62.0786 8 -62.1368 9 -62.1138 10 -60.1831
11 -80.1203 12 -80.0554 13 -79.9130 14 -79.9778 15 -43.3623
16 -41.8603 17 -41.5010 18 -41.4170 19 -43.7670 20 -42.0824
21 -41.7054 22 -42.7318 23 -43.6848 24 -41.7652 25 -43.3661
26 -42.5369 27 -43.8954 28 -41.6600 29 -41.4683 30 -41.6226
31 -41.5210 32 -41.6610 33 -41.4822 34 -41.5912 35 -41.8069
36 -43.4406 37 -43.9339 38 -43.3446
E-fermi : -5.7961 XC(G=0): -2.0849 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7266 2.00000
2 -20.6810 2.00000
3 -20.6593 2.00000
4 -20.6423 2.00000
5 -16.3527 2.00000
6 -16.3512 2.00000
7 -16.3411 2.00000
8 -15.8930 2.00000
9 -15.7450 2.00000
10 -15.4697 2.00000
11 -15.3745 2.00000
12 -14.2398 2.00000
13 -13.0853 2.00000
14 -12.7347 2.00000
15 -11.2776 2.00000
16 -9.3039 2.00000
17 -8.0966 2.00000
18 -8.0709 2.00000
19 -8.0676 2.00000
20 -8.0630 2.00000
21 -8.0495 2.00000
22 -6.4812 2.00001
23 -6.1679 2.02456
24 -5.9787 2.02705
25 -5.9613 1.99281
26 -5.9324 1.90655
27 -5.9130 1.82586
28 -5.9116 1.81897
29 -5.8942 1.72957
30 -5.8854 1.67860
31 -5.8767 1.62422
32 -5.8678 1.56540
33 -5.8653 1.54869
34 -5.8580 1.49652
35 -5.8560 1.48243
36 -5.8488 1.42929
37 -5.8429 1.38423
38 -5.8421 1.37791
39 -5.8403 1.36352
40 -5.8245 1.23749
41 -5.8167 1.17280
42 -5.8054 1.07812
43 -5.7993 1.02705
44 -5.7969 1.00672
45 -5.7944 0.98577
46 -5.7869 0.92168
47 -5.7847 0.90358
48 -5.7670 0.75617
49 -5.7588 0.69010
50 -5.7528 0.64274
51 -5.7442 0.57674
52 -5.7388 0.53605
53 -5.7313 0.48230
54 -5.7255 0.44166
55 -5.7222 0.41919
56 -5.7212 0.41261
57 -5.7187 0.39623
58 -5.7163 0.38063
59 -5.7151 0.37237
60 -5.7100 0.34084
61 -5.6995 0.27873
62 -5.6967 0.26300
63 -5.6856 0.20491
64 -5.6778 0.16775
65 -5.6557 0.07879
66 -5.5962 -0.05022
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.895 0.000 0.000 0.000 0.001 0.000 0.000
27.895 38.937 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.001 0.001
0.000 0.000 0.000 4.399 0.000 0.001 8.209 0.000
0.000 0.000 0.001 0.000 4.398 0.001 0.000 8.207
0.001 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 0.000 0.001 15.330 0.000
0.000 0.000 0.001 0.000 8.207 0.002 0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.508 0.192 -0.028 0.004 0.004 0.004 0.001 -0.001
0.192 0.026 0.009 -0.006 -0.003 0.001 -0.000 -0.000
-0.028 0.009 0.484 -0.023 -0.036 0.030 -0.001 -0.001
0.004 -0.006 -0.023 0.428 0.000 -0.001 0.028 -0.000
0.004 -0.003 -0.036 0.000 0.505 -0.001 -0.000 0.032
0.004 0.001 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -217.61625 -253.46365 -102.11412 -112.06640 -83.93254 -16.24992
Hartree 760.07105 737.02451 788.14623 -66.77637 -45.24511 -25.53963
E(xc) -295.91218 -296.13693 -295.42280 -0.56462 -0.21133 0.22757
Local -1415.34917 -1351.53482 -1568.98477 177.42631 131.67961 33.84769
n-local -20.21385 -13.44677 -17.42070 3.14931 0.63110 -2.68813
augment 11.43434 11.58293 11.44848 0.07714 0.03903 0.34925
Kinetic 1159.11949 1146.74890 1162.30476 0.68345 -2.32938 9.29776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5602681 -13.3195393 -16.1366224 1.9288250 0.6313778 -0.7553969
in kB -4.0654094 -4.3111644 -5.2229759 0.6243070 0.2043594 -0.2445010
external PRESSURE = -4.5331833 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.278E+01 -.706E+00 0.831E+01 -.282E+01 0.526E+00 -.837E+01 0.427E-01 0.249E+00 0.107E+00 0.852E-03 0.431E-02 -.612E-02
0.661E+01 -.170E+02 0.815E+02 -.662E+01 0.155E+02 -.753E+02 0.885E-01 0.142E+01 -.564E+01 -.825E-03 0.682E-02 -.178E-01
-.413E+01 0.359E+02 0.106E+01 0.475E+01 -.413E+02 -.876E+00 -.837E+00 0.621E+01 -.181E+00 -.178E-02 0.415E-03 0.192E-02
0.173E+02 -.177E+02 0.117E+02 -.274E+02 0.308E+02 -.175E+02 0.101E+02 -.131E+02 0.588E+01 0.465E-02 0.109E-02 -.224E-02
-.446E+01 -.275E+01 0.728E+01 0.443E+01 0.215E+01 -.793E+01 0.266E-01 0.903E+00 0.103E+01 0.820E-02 0.214E-02 0.446E-02
0.137E+02 -.135E+01 0.111E+02 -.202E+02 0.275E+01 -.243E+02 0.737E+01 -.170E+01 0.150E+02 0.434E-02 -.605E-02 0.696E-02
0.143E+02 -.175E+02 0.185E+02 -.256E+02 0.264E+02 -.285E+02 0.113E+02 -.889E+01 0.991E+01 -.506E-02 -.450E-03 -.873E-03
0.301E+01 0.141E+01 0.238E+02 -.206E+01 -.442E+01 -.388E+02 -.107E+01 0.331E+01 0.167E+02 0.467E-02 -.224E-02 -.348E-02
-.198E+02 0.652E+01 -.122E+01 0.349E+02 -.903E+01 -.770E+01 -.152E+02 0.255E+01 0.897E+01 -.636E-02 0.512E-02 -.787E-03
0.663E+01 0.174E+02 -.629E+02 -.667E+01 -.188E+02 0.680E+02 0.128E+00 0.151E+01 -.557E+01 -.739E-03 0.107E-02 0.115E-01
-.268E+02 -.488E+01 0.187E+02 0.281E+02 0.399E+01 -.194E+02 -.195E+01 0.114E+01 0.119E+01 0.252E-02 0.238E-02 -.179E-02
-.591E+01 0.349E+02 -.176E+02 0.616E+01 -.350E+02 0.174E+02 -.243E+00 0.238E+00 0.921E-01 -.146E-02 -.149E-02 -.320E-02
0.756E+01 -.735E+01 -.842E+00 -.762E+01 0.791E+01 0.171E+01 -.810E-01 -.640E+00 -.101E+01 -.591E-02 0.675E-02 0.146E-01
0.793E+00 -.160E+02 -.145E+02 -.798E+00 0.161E+02 0.140E+02 0.176E-01 0.172E-02 0.528E+00 -.133E-02 -.111E-02 0.130E-02
0.318E+02 -.395E+01 -.214E+02 -.361E+02 0.468E+01 0.240E+02 0.439E+01 -.765E+00 -.261E+01 -.538E-02 0.235E-02 0.182E-02
-.118E+01 -.263E+01 -.475E+00 0.115E+01 0.254E+01 0.502E+00 0.601E-03 0.256E-01 -.288E-02 -.209E-02 -.396E-02 0.156E-02
0.183E+01 0.226E+01 -.432E+00 -.189E+01 -.229E+01 0.437E+00 0.515E-02 0.777E-02 0.230E-01 0.405E-03 0.990E-03 -.482E-03
0.908E+00 -.236E+01 -.413E+01 -.983E+00 0.207E+01 0.381E+01 0.177E-01 -.327E-01 -.560E-01 0.140E-02 0.221E-02 0.277E-02
0.177E+02 -.162E+02 -.320E+01 -.200E+02 0.176E+02 0.393E+01 0.282E+01 -.233E+01 -.854E+00 -.140E-02 0.222E-02 0.417E-03
0.358E+01 -.640E+01 -.708E+01 -.342E+01 0.642E+01 0.637E+01 -.810E-01 0.102E+00 -.110E+00 0.385E-03 0.832E-03 -.144E-02
-.151E+01 -.448E+01 -.242E+01 0.151E+01 0.445E+01 0.242E+01 -.905E-02 0.141E-01 -.760E-02 -.383E-03 -.150E-03 0.236E-03
0.351E+01 -.675E+01 -.332E+02 -.367E+01 0.727E+01 0.357E+02 0.233E+00 -.836E+00 -.419E+01 0.876E-03 -.470E-03 0.155E-02
-.128E+02 -.675E+01 0.617E+01 0.154E+02 0.565E+01 -.689E+01 -.294E+01 0.126E+01 0.861E+00 -.691E-03 0.327E-02 0.138E-03
0.667E+01 0.152E+01 -.170E+01 -.640E+01 -.148E+01 0.167E+01 -.260E-01 -.121E-01 -.207E-01 0.537E-03 0.597E-03 0.144E-02
-.246E+02 0.187E+02 -.216E+02 0.280E+02 -.215E+02 0.247E+02 -.331E+01 0.281E+01 -.309E+01 0.401E-02 -.444E-02 0.478E-02
-.145E+02 0.303E+01 -.322E+02 0.154E+02 -.322E+01 0.340E+02 -.185E+01 0.465E+00 -.360E+01 0.111E-02 -.100E-02 0.230E-02
0.161E+02 0.401E-01 0.347E+01 -.210E+02 -.775E-01 -.221E+01 0.467E+01 0.962E-01 -.107E+01 0.362E-03 0.360E-03 0.105E-02
0.108E+01 -.315E+00 0.204E+01 -.106E+01 0.255E+00 -.200E+01 0.511E-02 -.227E-02 0.617E-02 -.164E-02 0.747E-04 -.887E-03
0.140E+01 -.181E+00 0.167E+01 -.140E+01 0.202E+00 -.166E+01 0.609E-02 0.125E-01 0.113E-01 -.127E-03 -.202E-03 -.573E-03
-.474E+00 -.163E+01 -.167E+01 0.426E+00 0.156E+01 0.166E+01 0.170E-01 0.152E-01 -.278E-01 0.160E-02 0.118E-02 0.128E-02
0.314E+01 0.289E+00 -.101E+01 -.303E+01 -.234E+00 0.948E+00 0.368E-01 0.174E-01 -.193E-01 0.110E-02 -.251E-03 0.954E-03
-.268E+01 -.890E+00 0.316E+01 0.283E+01 0.561E+00 -.286E+01 -.506E-03 -.336E-01 0.325E-01 0.124E-02 -.133E-02 -.384E-03
-.562E+00 0.502E+00 0.361E+01 0.601E+00 -.505E+00 -.356E+01 -.771E-02 0.109E-01 0.242E-01 0.162E-02 0.487E-03 -.256E-02
0.126E+01 -.255E+01 -.103E+01 -.127E+01 0.255E+01 0.102E+01 -.296E-03 -.440E-02 -.808E-02 0.149E-02 -.576E-03 -.222E-03
-.200E+01 -.361E+01 0.153E+01 0.180E+01 0.388E+01 -.176E+01 -.343E-01 0.239E-01 -.710E-01 -.227E-03 -.535E-03 0.341E-03
-.478E+01 -.409E+01 -.988E+01 0.532E+01 0.368E+01 0.104E+02 -.428E-01 -.777E-01 -.418E+00 -.117E-02 0.830E-03 -.287E-04
-.202E+02 -.175E+01 0.152E+02 0.249E+02 0.179E+01 -.168E+02 -.448E+01 -.437E-01 0.167E+01 -.934E-03 0.177E-03 0.141E-02
-.215E+02 0.295E+02 -.121E+02 0.244E+02 -.334E+02 0.138E+02 -.300E+01 0.391E+01 -.179E+01 0.130E-02 0.414E-03 -.749E-03
-----------------------------------------------------------------------------------------------
-.617E+01 0.215E+01 -.317E+02 -.142E-13 -.711E-14 0.391E-13 0.619E+01 -.217E+01 0.317E+02 0.515E-02 0.218E-01 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.010660 0.073368 0.043187
20.20205 2.74293 6.49397 0.078156 -0.089798 0.483369
8.40959 2.39952 10.70126 -0.215143 0.770655 0.001508
21.92136 7.83082 1.22850 0.047998 -0.039815 0.027379
2.75515 15.67100 7.86489 0.007350 0.303046 0.376816
3.15273 12.09097 10.38067 0.846263 -0.305124 1.811751
15.07202 11.72998 9.25389 -0.057142 -0.001881 -0.073438
0.65848 9.89873 5.59935 -0.111213 0.301157 1.672730
11.65914 4.84353 3.09105 -0.079904 0.038602 0.049430
20.20637 2.33183 8.19651 0.089333 0.135019 -0.450209
16.48054 5.09150 12.62527 -0.639299 0.252092 0.506235
14.83235 2.52726 0.36229 -0.003841 0.113025 -0.042393
8.77348 8.02388 12.88910 -0.152243 -0.072163 -0.127962
8.40228 10.30515 17.35793 0.010468 0.041767 0.035884
10.68617 5.01235 3.67369 0.091779 -0.033982 -0.086000
9.99405 13.91821 1.06073 -0.031982 -0.073220 0.025986
6.06063 3.79445 2.14880 -0.047737 -0.015155 0.026956
3.29449 3.06717 10.48808 -0.056647 -0.325224 -0.377821
7.77264 4.48648 10.79924 0.594881 -0.924480 -0.120493
14.46894 5.85132 14.28554 0.078132 0.120704 -0.825153
16.70645 9.50821 14.68842 -0.014338 -0.023067 -0.009604
0.59397 10.13763 6.79403 0.071845 -0.322353 -1.659430
8.42405 3.98288 10.61241 -0.402509 0.162698 0.142508
5.15898 7.66511 13.58647 0.238860 0.021204 -0.050935
15.78082 11.13095 9.91297 0.077624 0.041506 0.004467
3.71859 11.95359 11.47729 -0.939098 0.277842 -1.809094
11.83015 7.22211 11.73935 -0.278424 0.059145 0.195276
15.08873 15.05117 6.77803 0.023984 -0.061528 0.054026
17.91062 8.92524 6.54894 0.009968 0.033984 0.021432
-0.02349 6.23360 9.38282 -0.030117 -0.052478 -0.032546
0.37027 9.62989 11.99224 0.146982 0.072776 -0.080143
6.86251 13.61938 8.67228 0.144242 -0.364805 0.334679
2.30983 2.12496 3.57406 0.032974 0.008118 0.062533
2.27097 12.66442 0.61515 -0.004995 -0.009816 -0.011438
8.18170 11.33974 10.52953 -0.231384 0.294237 -0.302857
12.63376 7.27883 12.98643 0.500125 -0.483966 0.108486
12.57123 7.23510 11.52033 0.245649 0.005796 0.130547
0.57628 6.97792 1.61860 -0.051255 0.072116 -0.055668
-----------------------------------------------------------------------------------
total drift: 0.020899 -0.000725 -0.000508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.5571469017 eV
energy without entropy= -54.1171337433 energy(sigma->0) = -55.07714252
d Force = 0.2117010E+00[-0.210E+00, 0.633E+00] d Energy = 0.2747930E+00-0.631E-01
d Force =-0.1089011E+02[-0.127E+02,-0.910E+01] d Ewald =-0.1083500E+02-0.551E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.964E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.8816
eigenvalue spectrum of G is 91.6492 50.7502 13.9112 6.3597 2.1989 2.1989 0.8210 0.2301 0.3485 0.3485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1603074E+01 (-0.5187787E+02)
number of electron 88.0000019 magnetization
augmentation part 1.5397318 magnetization
free energy = -0.539540781219E+02 energy without entropy= -0.527900266292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.5509108E+02 (-0.3121934E+02)
number of electron 87.9999994 magnetization
augmentation part 3.7102732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
0.2677
free energy = -0.109045162696E+03 energy without entropy= -0.108722751230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1814791E+02 (-0.6556835E+01)
number of electron 87.9999966 magnetization
augmentation part 0.1024226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
0.3059 0.1084
free energy = -0.908972513555E+02 energy without entropy= -0.909351681566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1293524E+02 (-0.5937609E+01)
number of electron 88.0000015 magnetization
augmentation part 3.1293656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1865
0.2366 0.2366 0.0863
free energy = -0.779620146259E+02 energy without entropy= -0.778216434377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1054460E+02 (-0.9835993E+00)
number of electron 87.9999991 magnetization
augmentation part 3.1375520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1632
0.2463 0.2463 0.0800 0.0800
free energy = -0.674174118016E+02 energy without entropy= -0.674644890606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3091936E+01 (-0.3033156E+00)
number of electron 88.0000025 magnetization
augmentation part 2.9888263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.2229 0.2229 0.1251 0.1251 0.0537
free energy = -0.643254757594E+02 energy without entropy= -0.639880342974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1251001E+01 (-0.2220250E+00)
number of electron 87.9999995 magnetization
augmentation part 2.7989688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1577
0.2790 0.2790 0.1384 0.1384 0.0556 0.0556
free energy = -0.630744746155E+02 energy without entropy= -0.624774846799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1226883E+01 (-0.2919114E+00)
number of electron 87.9999979 magnetization
augmentation part 1.9416668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
0.3352 0.3352 0.1779 0.0847 0.0847 0.0545 0.0259
free energy = -0.618475919207E+02 energy without entropy= -0.611308913955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1419195E+01 (-0.2548510E+00)
number of electron 88.0000008 magnetization
augmentation part 1.8351819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1441
0.3494 0.3494 0.1768 0.0868 0.0868 0.0562 0.0340 0.0136
free energy = -0.604283965990E+02 energy without entropy= -0.594937755351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7682807E+00 (-0.1743889E+00)
number of electron 87.9999986 magnetization
augmentation part 1.7645664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1418
0.3694 0.3694 0.1636 0.1146 0.1146 0.0613 0.0495 0.0172 0.0172
free energy = -0.596601158573E+02 energy without entropy= -0.585140805496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9127187E+00 (-0.1122552E+00)
number of electron 88.0000007 magnetization
augmentation part 2.1509896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.3895 0.3895 0.1428 0.1428 0.1320 0.0768 0.0475 0.0475 0.0198 0.0141
free energy = -0.587473971330E+02 energy without entropy= -0.576888572086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7938058E+00 (-0.6445824E-01)
number of electron 87.9999996 magnetization
augmentation part 2.1812528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
0.4155 0.4155 0.1791 0.1791 0.1078 0.1078 0.0545 0.0545 0.0386 0.0188
0.0146
free energy = -0.579535913540E+02 energy without entropy= -0.569196877583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5128629E+00 (-0.1030805E+00)
number of electron 88.0000008 magnetization
augmentation part 2.1955077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1646
0.5009 0.5009 0.2340 0.2340 0.1324 0.1324 0.0718 0.0513 0.0513 0.0323
0.0190 0.0146
free energy = -0.574407284709E+02 energy without entropy= -0.563638540668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 14) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.9864256E+00 (-0.7684694E-01)
number of electron 88.0000011 magnetization
augmentation part 2.5326324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1682
0.5529 0.5529 0.2246 0.2246 0.1483 0.1483 0.0993 0.0720 0.0492 0.0492
0.0323 0.0189 0.0146
free energy = -0.564543029057E+02 energy without entropy= -0.557926475264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3066903E+00 (-0.1397880E+00)
number of electron 88.0000019 magnetization
augmentation part 2.5299711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1758
0.6163 0.6163 0.2367 0.2367 0.1989 0.1341 0.1341 0.0720 0.0517 0.0494
0.0494 0.0320 0.0189 0.0146
free energy = -0.561476126506E+02 energy without entropy= -0.552399199744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5117791E+00 (-0.2676358E+00)
number of electron 88.0000030 magnetization
augmentation part 1.1679065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1651
0.5705 0.5705 0.2532 0.2532 0.2381 0.1286 0.1286 0.0721 0.0627 0.0470
0.0470 0.0377 0.0338 0.0189 0.0146
free energy = -0.566593917371E+02 energy without entropy= -0.554679571060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4344609E+00 (-0.2046638E+00)
number of electron 88.0000000 magnetization
augmentation part 1.8635027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1626
0.5926 0.5926 0.2311 0.2311 0.1861 0.1861 0.1311 0.1311 0.0740 0.0528
0.0494 0.0494 0.0146 0.0189 0.0319 0.0291
free energy = -0.562249308646E+02 energy without entropy= -0.550144219013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4880649E-01 (-0.2083714E+00)
number of electron 88.0000023 magnetization
augmentation part 2.2965566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1613
0.5791 0.5791 0.2484 0.2484 0.2262 0.2262 0.1336 0.1336 0.0720 0.0700
0.0492 0.0492 0.0146 0.0189 0.0325 0.0302 0.0302
free energy = -0.562737373508E+02 energy without entropy= -0.551850599525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 19) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4070231E-01 (-0.1197384E+00)
number of electron 88.0000011 magnetization
augmentation part 2.3962817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1640
0.6103 0.6103 0.2866 0.2866 0.2009 0.2009 0.1419 0.1419 0.1120 0.0751
0.0585 0.0494 0.0494 0.0146 0.0189 0.0323 0.0309 0.0309
free energy = -0.562330350406E+02 energy without entropy= -0.553516955784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 20) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2064662E-01 (-0.5224997E-01)
number of electron 88.0000010 magnetization
augmentation part 2.4333162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.6830 0.6830 0.3458 0.3458 0.2101 0.2101 0.1920 0.1373 0.1373 0.0795
0.0687 0.0536 0.0490 0.0490 0.0146 0.0189 0.0324 0.0303 0.0303
free energy = -0.562536816578E+02 energy without entropy= -0.552778168451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4137198E-01 (-0.2148168E+00)
number of electron 88.0000018 magnetization
augmentation part 1.5174888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.6772 0.6772 0.3951 0.3951 0.2136 0.2136 0.1946 0.1378 0.1378 0.0861
0.0732 0.0534 0.0534 0.0484 0.0484 0.0146 0.0189 0.0323 0.0304 0.0304
free energy = -0.562950536374E+02 energy without entropy= -0.549014940697E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1678798E+00 (-0.6064810E-01)
number of electron 88.0000017 magnetization
augmentation part 1.4522565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1871
0.7107 0.7107 0.4609 0.4609 0.2684 0.2253 0.2253 0.1422 0.1422 0.0805
0.0805 0.0726 0.0726 0.0522 0.0489 0.0489 0.0146 0.0189 0.0324 0.0304
0.0304
free energy = -0.561271738519E+02 energy without entropy= -0.545377364577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9936573E-01 (-0.1105566E+00)
number of electron 88.0000010 magnetization
augmentation part 1.9789895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.7881 0.7881 0.5704 0.5704 0.2528 0.2528 0.2410 0.1534 0.1534 0.1274
0.1274 0.0830 0.0621 0.0621 0.0486 0.0486 0.0497 0.0146 0.0189 0.0324
0.0304 0.0304
free energy = -0.560278081251E+02 energy without entropy= -0.547424952815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6083168E+00 (-0.1955104E+00)
number of electron 88.0000009 magnetization
augmentation part 1.1927951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2094
0.8351 0.8351 0.5946 0.5946 0.3100 0.3100 0.2055 0.2055 0.1464 0.1464
0.1039 0.0841 0.0616 0.0616 0.0487 0.0487 0.0511 0.0458 0.0146 0.0189
0.0324 0.0304 0.0304
free energy = -0.566361249514E+02 energy without entropy= -0.552482887970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 25) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1340858E+00 (-0.1390900E+00)
number of electron 88.0000027 magnetization
augmentation part 1.4264383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2001
0.8005 0.8005 0.6025 0.6025 0.3170 0.3170 0.2068 0.2068 0.1470 0.1470
0.1059 0.0824 0.0604 0.0604 0.0486 0.0486 0.0479 0.0479 0.0146 0.0189
0.0324 0.0305 0.0305 0.0267
free energy = -0.567702107160E+02 energy without entropy= -0.556197478288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4225142E+00 (-0.3116162E-01)
number of electron 88.0000024 magnetization
augmentation part 1.5753789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2021
0.8034 0.8034 0.6234 0.6234 0.2862 0.2862 0.2209 0.2209 0.2120 0.1448
0.1448 0.0840 0.0840 0.0777 0.0611 0.0611 0.0486 0.0486 0.0501 0.0146
0.0189 0.0324 0.0304 0.0304 0.0408
free energy = -0.563476964859E+02 energy without entropy= -0.550712751704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3976247E+00 (-0.3889768E-01)
number of electron 88.0000029 magnetization
augmentation part 1.4581073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
0.7764 0.7764 0.6406 0.6406 0.4071 0.2493 0.2493 0.2143 0.2143 0.1366
0.1366 0.0989 0.0989 0.0802 0.0616 0.0616 0.0487 0.0487 0.0507 0.0146
0.0189 0.0437 0.0324 0.0304 0.0304 0.0298
free energy = -0.567453212069E+02 energy without entropy= -0.557018937196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3740592E+00 (-0.1387847E-01)
number of electron 88.0000025 magnetization
augmentation part 1.5268964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
1.0536 1.0536 0.6710 0.6710 0.3798 0.3798 0.2589 0.2589 0.1947 0.1947
0.1373 0.1373 0.0912 0.0912 0.0654 0.0654 0.0602 0.0560 0.0487 0.0487
0.0488 0.0146 0.0189 0.0324 0.0304 0.0304 0.0380
free energy = -0.563712619598E+02 energy without entropy= -0.551759908766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1724294E+00 (-0.6789525E-01)
number of electron 88.0000022 magnetization
augmentation part 1.5993245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2437
1.5836 1.0598 0.6808 0.6808 0.4242 0.4242 0.2559 0.2559 0.1976 0.1976
0.1368 0.1368 0.0903 0.0903 0.0664 0.0664 0.0663 0.0146 0.0189 0.0559
0.0487 0.0487 0.0499 0.0304 0.0304 0.0324 0.0418 0.0368
free energy = -0.561988325517E+02 energy without entropy= -0.549155202555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1911202E+00 (-0.1097660E+00)
number of electron 88.0000009 magnetization
augmentation part 1.6758273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2460
1.7930 1.0268 0.6820 0.6820 0.4421 0.4421 0.2534 0.2534 0.1933 0.1933
0.1348 0.1348 0.1234 0.0902 0.0902 0.0668 0.0668 0.0615 0.0146 0.0189
0.0544 0.0487 0.0487 0.0490 0.0304 0.0304 0.0324 0.0385 0.0385
free energy = -0.560077123405E+02 energy without entropy= -0.545695204038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 31) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.8914520E-02 (-0.1501587E-01)
number of electron 88.0000007 magnetization
augmentation part 1.8349167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2474
1.8875 1.0270 0.6836 0.6836 0.4621 0.4621 0.2529 0.2529 0.2054 0.1915
0.1915 0.1391 0.1391 0.0899 0.0899 0.0690 0.0690 0.0146 0.0189 0.0609
0.0609 0.0487 0.0487 0.0536 0.0492 0.0304 0.0304 0.0324 0.0394 0.0373
free energy = -0.560166268605E+02 energy without entropy= -0.546186385410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2276267E-01 (-0.6814608E-02)
number of electron 88.0000007 magnetization
augmentation part 1.8833462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
1.9162 1.0289 0.6866 0.6866 0.4796 0.4796 0.2573 0.2573 0.2298 0.1957
0.1957 0.1385 0.1385 0.1385 0.0914 0.0914 0.0665 0.0660 0.0660 0.0146
0.0189 0.0556 0.0556 0.0487 0.0487 0.0490 0.0304 0.0304 0.0324 0.0391
0.0376
free energy = -0.559938641862E+02 energy without entropy= -0.545841636764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1367321E-01 (-0.1282283E-01)
number of electron 88.0000007 magnetization
augmentation part 1.7754150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
1.9806 1.0090 0.6893 0.6893 0.4997 0.4997 0.2693 0.2693 0.2258 0.2258
0.2039 0.2039 0.1377 0.1377 0.0898 0.0898 0.0764 0.0675 0.0675 0.0146
0.0189 0.0629 0.0567 0.0487 0.0487 0.0525 0.0492 0.0304 0.0304 0.0324
0.0391 0.0375
free energy = -0.560075373944E+02 energy without entropy= -0.545107093565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 34) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1585888E-01 (-0.4037673E-02)
number of electron 88.0000009 magnetization
augmentation part 1.7117288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
2.0171 0.9951 0.6893 0.6893 0.5295 0.5295 0.2942 0.2942 0.2519 0.2519
0.2026 0.2026 0.1373 0.1373 0.1310 0.0897 0.0897 0.0146 0.0189 0.0708
0.0689 0.0630 0.0630 0.0563 0.0487 0.0487 0.0528 0.0491 0.0304 0.0304
0.0324 0.0391 0.0375
free energy = -0.560233962712E+02 energy without entropy= -0.544962612520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1089060E-01 (-0.1853645E-02)
number of electron 88.0000008 magnetization
augmentation part 1.7533088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
2.0816 0.9608 0.6828 0.6828 0.5823 0.5823 0.3542 0.3542 0.2717 0.2717
0.1974 0.1974 0.1689 0.1380 0.1380 0.0903 0.0903 0.0803 0.0699 0.0643
0.0643 0.0146 0.0189 0.0585 0.0564 0.0487 0.0487 0.0520 0.0491 0.0304
0.0304 0.0324 0.0391 0.0375
free energy = -0.560125056669E+02 energy without entropy= -0.545112303597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 36) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.3142400E-02 (-0.3415464E-02)
number of electron 88.0000008 magnetization
augmentation part 1.7790342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2668
2.1430 0.9138 0.7410 0.7410 0.6774 0.6774 0.4172 0.4172 0.2704 0.2704
0.2633 0.1975 0.1975 0.1627 0.1378 0.1378 0.0904 0.0904 0.0780 0.0146
0.0189 0.0675 0.0647 0.0647 0.0487 0.0487 0.0575 0.0566 0.0519 0.0491
0.0304 0.0304 0.0324 0.0391 0.0375
free energy = -0.560093632669E+02 energy without entropy= -0.545233138525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6030549E-02 (-0.7912826E-03)
number of electron 88.0000008 magnetization
augmentation part 1.8443825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2707
2.2193 0.8646 0.8646 0.8341 0.6767 0.6767 0.4327 0.4327 0.2739 0.2739
0.2868 0.1982 0.1982 0.1658 0.1377 0.1377 0.0985 0.0900 0.0900 0.0789
0.0146 0.0189 0.0678 0.0645 0.0645 0.0304 0.0304 0.0324 0.0487 0.0487
0.0578 0.0564 0.0491 0.0520 0.0391 0.0375
free energy = -0.560033327181E+02 energy without entropy= -0.545573052372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 38) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5334709E-02 (-0.1850583E-02)
number of electron 88.0000010 magnetization
augmentation part 1.8288106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
2.2843 1.1118 1.1118 0.6782 0.6782 0.6976 0.4361 0.4361 0.3786 0.2814
0.2814 0.1980 0.1980 0.2097 0.1615 0.1380 0.1380 0.0903 0.0903 0.0788
0.0146 0.0189 0.0677 0.0647 0.0647 0.0304 0.0304 0.0324 0.0487 0.0487
0.0581 0.0559 0.0559 0.0491 0.0519 0.0391 0.0375
free energy = -0.560086674274E+02 energy without entropy= -0.545546514139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 39) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1795073E-02 (-0.1398440E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9539673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
2.3354 1.0707 1.0707 0.7825 0.6791 0.6791 0.4998 0.4311 0.4311 0.2803
0.2803 0.2589 0.2589 0.1980 0.1980 0.1575 0.1379 0.1379 0.0903 0.0903
0.0146 0.0189 0.0786 0.0304 0.0304 0.0324 0.0679 0.0647 0.0647 0.0487
0.0487 0.0572 0.0567 0.0567 0.0491 0.0519 0.0391 0.0375
free energy = -0.560068723542E+02 energy without entropy= -0.546143778186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 40) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1216892E-01 (-0.3216350E-02)
number of electron 88.0000008 magnetization
augmentation part 2.0081251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
2.3289 1.1089 1.1089 0.6790 0.6790 0.7219 0.6326 0.6326 0.4270 0.4270
0.2782 0.2782 0.2332 0.2332 0.1981 0.1981 0.1586 0.1379 0.1379 0.0903
0.0903 0.0146 0.0189 0.0785 0.0304 0.0304 0.0324 0.0680 0.0646 0.0646
0.0487 0.0487 0.0569 0.0569 0.0570 0.0491 0.0519 0.0391 0.0375
free energy = -0.560190412713E+02 energy without entropy= -0.546637716113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 41) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1202629E-01 (-0.1958243E-02)
number of electron 88.0000008 magnetization
augmentation part 1.9261750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
2.3247 1.0749 1.0749 0.9168 0.9168 0.6782 0.6782 0.5447 0.4299 0.4299
0.2785 0.2785 0.3096 0.2476 0.1981 0.1981 0.2195 0.1584 0.1379 0.1379
0.0903 0.0903 0.0146 0.0189 0.0785 0.0304 0.0304 0.0324 0.0680 0.0646
0.0646 0.0487 0.0487 0.0569 0.0569 0.0570 0.0491 0.0519 0.0391 0.0375
free energy = -0.560070149841E+02 energy without entropy= -0.545996884307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 42) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1817589E-02 (-0.1149535E-02)
number of electron 88.0000009 magnetization
augmentation part 1.8998550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
2.3487 1.1678 1.1678 1.0465 1.0465 0.6780 0.6780 0.4316 0.4316 0.3789
0.3789 0.2789 0.2789 0.2715 0.2715 0.1981 0.1981 0.2172 0.1585 0.1379
0.1379 0.0903 0.0903 0.0146 0.0189 0.0785 0.0304 0.0304 0.0324 0.0680
0.0646 0.0646 0.0487 0.0487 0.0569 0.0569 0.0570 0.0491 0.0519 0.0391
0.0375
free energy = -0.560088325735E+02 energy without entropy= -0.545817074644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 43) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2692623E-02 (-0.8872553E-04)
number of electron 88.0000010 magnetization
augmentation part 1.8801886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
2.3901 1.2214 1.2214 1.0731 1.0731 0.6781 0.6781 0.4530 0.4530 0.4297
0.4297 0.3998 0.2786 0.2786 0.3137 0.1981 0.1981 0.2404 0.2233 0.1585
0.1379 0.1379 0.0903 0.0903 0.0146 0.0189 0.0785 0.0304 0.0304 0.0324
0.0680 0.0646 0.0646 0.0487 0.0487 0.0569 0.0569 0.0570 0.0491 0.0519
0.0391 0.0375
free energy = -0.560115251961E+02 energy without entropy= -0.545738541258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 44) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6396445E-03 (-0.4971971E-04)
number of electron 88.0000009 magnetization
augmentation part 1.8755025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3526
2.4427 1.3481 1.3481 1.1386 1.1386 0.6779 0.6779 0.7309 0.7309 0.5575
0.4310 0.4310 0.2786 0.2786 0.3110 0.3110 0.1981 0.1981 0.2459 0.2236
0.1585 0.1379 0.1379 0.0903 0.0903 0.0146 0.0189 0.0785 0.0304 0.0304
0.0324 0.0680 0.0646 0.0646 0.0487 0.0487 0.0569 0.0569 0.0570 0.0491
0.0519 0.0391 0.0375
free energy = -0.560108855516E+02 energy without entropy= -0.545685923431E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 45) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2784828E-03 (-0.2308641E-03)
number of electron 88.0000009 magnetization
augmentation part 1.9108076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3554
2.4154 1.5359 1.5359 0.9136 0.8609 0.8609 0.6780 0.6780 0.7341 0.7341
0.4315 0.4315 0.3632 0.2786 0.2786 0.3084 0.2729 0.1981 0.1981 0.2382
0.2266 0.1585 0.1379 0.1379 0.0903 0.0903 0.0146 0.0189 0.0785 0.0304
0.0304 0.0324 0.0680 0.0646 0.0646 0.0487 0.0487 0.0569 0.0569 0.0570
0.0491 0.0519 0.0391 0.0375
free energy = -0.560106070687E+02 energy without entropy= -0.545921034988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 46) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5703862E-03 (-0.4747097E-04)
number of electron 88.0000009 magnetization
augmentation part 1.9160093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
2.4702 1.7591 1.0707 1.0707 0.7598 0.7598 0.6501 0.6501 0.4623 0.4623
0.4465 0.2985 0.2985 0.2826 0.2289 0.2289 0.1591 0.1330 0.0915 0.0915
0.0959 0.0137 0.0137 0.0209 0.0209 0.0261 0.0744 0.0343 0.0343 0.0406
0.0664 0.0492 0.0492 0.0613 0.0613 0.0602 0.0482 0.0563 0.0522 0.0522
free energy = -0.560111774549E+02 energy without entropy= -0.545919925020E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 47) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.4249500E-04 (-0.9647210E-05)
number of electron 88.0000009 magnetization
augmentation part 1.9134110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.6387 1.9531 1.1228 0.8078 0.8078 0.8268 0.8268 0.5614 0.5614 0.4626
0.4626 0.2601 0.2601 0.3079 0.3079 0.2424 0.2424 0.1562 0.1562 0.1568
0.1104 0.0841 0.0129 0.0141 0.0204 0.0244 0.0244 0.0745 0.0345 0.0345
0.0680 0.0383 0.0421 0.0480 0.0480 0.0627 0.0525 0.0525 0.0594 0.0581
0.0581
free energy = -0.560112199499E+02 energy without entropy= -0.545931586970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 48) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1694774E-03 (-0.6563047E-04)
number of electron 88.0000009 magnetization
augmentation part 1.8993998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
2.6523 1.8467 1.5659 0.9709 0.9709 0.7663 0.7663 0.6130 0.6130 0.5699
0.4426 0.2486 0.2486 0.3234 0.3234 0.3028 0.2299 0.2299 0.1727 0.1727
0.1571 0.0829 0.0829 0.0137 0.0137 0.0209 0.0245 0.0245 0.0746 0.0340
0.0340 0.0426 0.0426 0.0412 0.0480 0.0525 0.0533 0.0546 0.0624 0.0603
0.0603 0.0592
free energy = -0.560110504726E+02 energy without entropy= -0.545853756910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 49) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2518004E-03 (-0.2202139E-04)
number of electron 88.0000009 magnetization
augmentation part 1.9081399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3798
2.7133 2.0955 1.3125 1.3125 0.7883 0.7883 0.7738 0.7738 0.8055 0.5917
0.5917 0.4412 0.2533 0.2533 0.3111 0.3025 0.3025 0.2303 0.2303 0.1633
0.1633 0.1446 0.0880 0.0815 0.0130 0.0141 0.0205 0.0242 0.0242 0.0746
0.0339 0.0339 0.0385 0.0409 0.0468 0.0468 0.0625 0.0625 0.0525 0.0525
0.0600 0.0582 0.0573
free energy = -0.560113022730E+02 energy without entropy= -0.545895965427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 50) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.4484197E-04 (-0.2228880E-04)
number of electron 88.0000009 magnetization
augmentation part 1.9003454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
2.7061 2.1824 1.5118 1.5118 0.7642 0.7642 0.7829 0.7829 0.7237 0.6463
0.6463 0.5054 0.2850 0.2850 0.3097 0.3043 0.3043 0.2465 0.2446 0.2446
0.1689 0.1689 0.1235 0.0888 0.0139 0.0144 0.0205 0.0235 0.0235 0.0756
0.0744 0.0343 0.0343 0.0384 0.0408 0.0468 0.0468 0.0524 0.0524 0.0615
0.0615 0.0600 0.0583 0.0573
free energy = -0.560112574310E+02 energy without entropy= -0.545859569145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5405892E-04 (-0.3190561E-05)
number of electron 88.0000009 magnetization
augmentation part 1.9024830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
2.3223 1.8725 1.8725 1.2496 0.8161 0.8161 0.6381 0.6381 0.2789 0.2789
0.3719 0.3719 0.3415 0.3086 0.2591 0.2591 0.1967 0.1607 0.1384 0.0868
0.0119 0.0119 0.0184 0.0184 0.0760 0.0714 0.0714 0.0270 0.0338 0.0338
0.0652 0.0363 0.0398 0.0432 0.0477 0.0512 0.0533 0.0611 0.0583 0.0567
free energy = -0.560113114899E+02 energy without entropy= -0.545866862899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 52) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6425922E-05 (-0.4984218E-06)
number of electron 88.0000009 magnetization
augmentation part 1.9024830 magnetization
free energy = -0.560113179159E+02 energy without entropy= -0.545865491708E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1084 2 -94.4266 3 -62.4525 4 -62.1197 5 -62.9550
6 -62.0658 7 -62.0941 8 -62.0778 9 -62.1437 10 -60.1411
11 -80.1148 12 -80.0694 13 -79.9068 14 -79.9739 15 -43.2895
16 -41.8517 17 -41.5133 18 -41.3521 19 -44.2551 20 -41.9714
21 -41.7205 22 -43.0425 23 -44.3477 24 -41.7726 25 -43.3465
26 -43.2086 27 -43.3457 28 -41.6778 29 -41.4788 30 -41.6496
31 -41.5190 32 -41.7751 33 -41.4954 34 -41.5942 35 -41.8851
36 -43.2804 37 -43.3874 38 -43.3531
E-fermi : -5.8032 XC(G=0): -2.0764 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7243 2.00000
2 -20.6901 2.00000
3 -20.6631 2.00000
4 -20.6458 2.00000
5 -16.3497 2.00000
6 -16.3422 2.00000
7 -16.3069 2.00000
8 -16.2291 2.00000
9 -16.1999 2.00000
10 -16.1232 2.00000
11 -15.4372 2.00000
12 -14.2190 2.00000
13 -12.7423 2.00000
14 -12.4546 2.00000
15 -11.1304 2.00000
16 -9.2369 2.00000
17 -8.1096 2.00000
18 -8.0793 2.00000
19 -8.0740 2.00000
20 -8.0703 2.00000
21 -8.0677 2.00000
22 -6.4117 2.00015
23 -6.2735 2.00438
24 -5.9975 2.04381
25 -5.9859 2.02727
26 -5.9478 1.93521
27 -5.9238 1.84279
28 -5.9225 1.83696
29 -5.8951 1.69395
30 -5.8907 1.66742
31 -5.8833 1.62153
32 -5.8727 1.55076
33 -5.8717 1.54365
34 -5.8649 1.49587
35 -5.8632 1.48321
36 -5.8560 1.43010
37 -5.8537 1.41215
38 -5.8494 1.37958
39 -5.8476 1.36594
40 -5.8342 1.25836
41 -5.8212 1.15169
42 -5.8143 1.09401
43 -5.8129 1.08216
44 -5.8011 0.98183
45 -5.8004 0.97653
46 -5.7901 0.88951
47 -5.7895 0.88391
48 -5.7772 0.78202
49 -5.7737 0.75334
50 -5.7563 0.61479
51 -5.7492 0.56104
52 -5.7453 0.53173
53 -5.7390 0.48666
54 -5.7338 0.44961
55 -5.7286 0.41440
56 -5.7271 0.40490
57 -5.7245 0.38745
58 -5.7225 0.37476
59 -5.7199 0.35828
60 -5.7156 0.33150
61 -5.7071 0.28142
62 -5.7046 0.26739
63 -5.6906 0.19426
64 -5.6802 0.14655
65 -5.6580 0.06265
66 -5.5977 -0.05551
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.987 27.896 0.000 0.000 0.000 0.001 0.000 0.000
27.896 38.938 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.001 0.001
0.000 0.000 0.000 4.399 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.398 0.001 -0.000 8.207
0.001 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 -0.000 0.001 15.330 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.029 0.007 0.004 0.005 0.000 -0.000
0.192 0.026 0.010 -0.007 -0.003 0.002 -0.000 -0.000
-0.029 0.010 0.485 -0.020 -0.038 0.030 -0.001 -0.001
0.007 -0.007 -0.020 0.426 0.004 -0.001 0.028 -0.000
0.004 -0.003 -0.038 0.004 0.504 -0.001 -0.000 0.032
0.005 0.002 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.000 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -220.59229 -244.93180 -94.16288 -112.26718 -86.31446 -16.15258
Hartree 765.42477 740.56991 791.74138 -65.05870 -45.18159 -27.64386
E(xc) -296.27615 -296.35652 -295.78139 -0.60026 -0.19283 0.21883
Local -1420.74977 -1364.11583 -1577.00940 175.30973 132.53050 37.14909
n-local -20.22821 -14.68899 -17.70864 3.21420 0.02188 -2.56228
augment 11.42415 11.52045 11.42270 0.07504 0.05709 0.28134
Kinetic 1161.65282 1148.85645 1162.15106 1.08459 -0.53351 8.98279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.4383821 -13.2400312 -13.4408695 1.7574129 0.3870865 0.2733352
in kB -4.3496305 -4.2854299 -4.3504356 0.5688257 0.1252891 0.0884710
external PRESSURE = -4.3284987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.323E+01 -.705E+00 0.768E+01 -.326E+01 0.530E+00 -.770E+01 0.496E-01 0.245E+00 0.521E-01 0.676E-03 0.326E-02 -.458E-02
0.712E+01 -.186E+02 0.843E+02 -.704E+01 0.168E+02 -.776E+02 -.172E-01 0.186E+01 -.669E+01 0.332E-03 0.134E-02 -.669E-02
-.405E+01 0.418E+02 0.380E+00 0.499E+01 -.497E+02 -.998E-01 -.126E+01 0.850E+01 -.240E+00 0.307E-03 -.403E-02 -.609E-03
0.170E+02 -.179E+02 0.120E+02 -.271E+02 0.309E+02 -.180E+02 0.101E+02 -.130E+02 0.606E+01 0.587E-03 -.974E-03 -.704E-02
-.391E+01 -.311E+01 0.774E+01 0.382E+01 0.231E+01 -.875E+01 0.133E+00 0.123E+01 0.157E+01 0.208E-02 0.522E-02 0.599E-03
0.155E+02 -.114E+01 0.145E+02 -.228E+02 0.273E+01 -.295E+02 0.739E+01 -.169E+01 0.153E+02 0.229E-02 0.406E-03 0.590E-02
0.136E+02 -.175E+02 0.184E+02 -.245E+02 0.266E+02 -.285E+02 0.109E+02 -.911E+01 0.101E+02 -.860E-03 -.152E-02 0.169E-02
0.302E+01 0.251E+01 0.259E+02 -.219E+01 -.639E+01 -.416E+02 -.898E+00 0.406E+01 0.166E+02 0.249E-02 0.362E-03 -.231E-02
-.195E+02 0.737E+01 -.142E+01 0.343E+02 -.101E+02 -.743E+01 -.151E+02 0.277E+01 0.901E+01 0.208E-02 -.225E-02 -.139E-02
0.556E+01 0.195E+02 -.644E+02 -.555E+01 -.210E+02 0.694E+02 0.802E-01 0.154E+01 -.489E+01 0.111E-02 0.816E-03 0.241E-02
-.265E+02 -.536E+01 0.186E+02 0.275E+02 0.460E+01 -.190E+02 -.149E+01 0.962E+00 0.793E+00 -.455E-02 -.465E-02 0.699E-02
-.560E+01 0.353E+02 -.183E+02 0.584E+01 -.354E+02 0.181E+02 -.236E+00 0.234E+00 0.876E-01 0.836E-03 -.123E-02 0.403E-02
0.913E+01 -.921E+01 -.187E+01 -.924E+01 0.979E+01 0.276E+01 -.279E-01 -.679E+00 -.103E+01 -.125E-02 0.156E-01 0.109E-01
0.654E+00 -.166E+02 -.122E+02 -.612E+00 0.167E+02 0.116E+02 -.158E-01 -.127E+00 0.594E+00 -.622E-02 0.766E-02 -.843E-02
0.313E+02 -.413E+01 -.213E+02 -.353E+02 0.487E+01 0.237E+02 0.427E+01 -.807E+00 -.256E+01 0.696E-03 -.203E-03 -.755E-03
-.830E+00 -.220E+01 -.401E+00 0.812E+00 0.212E+01 0.423E+00 -.807E-03 0.246E-01 -.305E-02 -.112E-02 -.248E-02 0.127E-02
0.190E+01 0.233E+01 -.410E+00 -.196E+01 -.236E+01 0.415E+00 0.429E-02 0.722E-02 0.231E-01 -.194E-03 -.611E-03 0.698E-03
0.692E+00 -.317E+01 -.475E+01 -.776E+00 0.273E+01 0.430E+01 0.160E-01 -.520E-01 -.736E-01 -.120E-02 0.366E-03 0.889E-04
0.183E+02 -.184E+02 -.325E+01 -.214E+02 0.203E+02 0.424E+01 0.285E+01 -.246E+01 -.874E+00 -.316E-02 0.846E-02 0.448E-04
0.264E+01 -.615E+01 -.643E+01 -.269E+01 0.629E+01 0.576E+01 -.116E+00 0.122E+00 -.108E+00 0.502E-03 -.204E-02 0.697E-03
-.151E+01 -.446E+01 -.235E+01 0.151E+01 0.442E+01 0.235E+01 -.794E-02 0.145E-01 -.771E-02 -.638E-03 -.322E-04 -.367E-03
0.316E+01 -.869E+01 -.344E+02 -.335E+01 0.962E+01 0.382E+02 0.207E+00 -.114E+01 -.465E+01 -.256E-03 0.340E-02 0.145E-01
-.127E+02 -.110E+02 0.687E+01 0.162E+02 0.102E+02 -.795E+01 -.300E+01 0.750E+00 0.960E+00 -.438E-03 0.128E-01 -.146E-02
0.676E+01 0.114E+01 -.178E+01 -.648E+01 -.111E+01 0.174E+01 -.262E-01 -.112E-01 -.218E-01 0.321E-04 0.162E-02 0.104E-02
-.235E+02 0.193E+02 -.220E+02 0.267E+02 -.221E+02 0.251E+02 -.315E+01 0.288E+01 -.312E+01 -.105E-02 0.407E-03 -.339E-03
-.161E+02 0.381E+01 -.355E+02 0.183E+02 -.432E+01 0.399E+02 -.235E+01 0.610E+00 -.460E+01 0.952E-03 -.227E-03 0.254E-02
0.124E+02 -.200E+01 0.119E+01 -.137E+02 0.215E+01 -.591E+00 0.334E+01 -.258E+00 -.129E+01 0.141E-02 0.954E-03 0.329E-03
0.105E+01 -.495E+00 0.222E+01 -.103E+01 0.426E+00 -.217E+01 0.570E-02 -.265E-02 0.615E-02 -.315E-03 0.205E-03 -.746E-03
0.142E+01 -.222E+00 0.167E+01 -.142E+01 0.244E+00 -.166E+01 0.650E-02 0.127E-01 0.116E-01 -.186E-02 -.416E-03 0.670E-03
-.709E+00 -.212E+01 -.185E+01 0.639E+00 0.200E+01 0.182E+01 0.144E-01 0.117E-01 -.314E-01 0.518E-03 -.609E-03 0.143E-02
0.308E+01 0.352E+00 -.110E+01 -.297E+01 -.280E+00 0.104E+01 0.383E-01 0.193E-01 -.191E-01 0.393E-03 -.114E-03 0.319E-03
-.268E+01 -.112E+01 0.316E+01 0.289E+01 0.711E+00 -.279E+01 0.576E-02 -.485E-01 0.425E-01 -.471E-03 -.127E-02 -.111E-02
-.476E+00 0.690E+00 0.339E+01 0.523E+00 -.684E+00 -.337E+01 -.643E-02 0.124E-01 0.208E-01 0.852E-03 -.672E-03 -.369E-03
0.111E+01 -.249E+01 -.111E+01 -.111E+01 0.248E+01 0.110E+01 0.361E-03 -.479E-02 -.856E-02 0.172E-02 0.649E-03 -.355E-03
-.213E+01 -.309E+01 0.892E+00 0.188E+01 0.346E+01 -.121E+01 -.428E-01 0.344E-01 -.784E-01 -.152E-03 -.575E-03 0.102E-02
-.532E+01 -.410E+01 -.876E+01 0.591E+01 0.360E+01 0.920E+01 -.105E+00 -.766E-01 -.379E+00 0.761E-03 0.321E-03 0.525E-03
-.170E+02 -.160E+00 0.168E+02 0.182E+02 0.416E-01 -.175E+02 -.306E+01 0.290E+00 0.178E+01 0.912E-03 0.638E-03 0.331E-03
-.215E+02 0.293E+02 -.124E+02 0.245E+02 -.331E+02 0.142E+02 -.300E+01 0.389E+01 -.184E+01 0.294E-02 -.405E-02 0.430E-04
-----------------------------------------------------------------------------------------------
-.557E+01 -.607E+00 -.305E+02 0.284E-13 0.142E-13 0.693E-13 0.558E+01 0.569E+00 0.305E+02 0.757E-03 0.366E-01 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012287 0.072495 0.026584
20.18706 2.79761 6.55368 0.058520 0.048422 0.018084
8.40088 2.51597 10.71923 -0.315432 0.553853 0.040074
21.92039 7.82802 1.22023 0.047294 -0.039588 0.026488
2.84787 15.71098 8.00334 0.042992 0.426378 0.560519
3.09970 12.12145 10.33859 0.028964 -0.106377 0.230913
15.08719 11.76419 9.22183 -0.028263 -0.037204 -0.040947
0.64260 9.86016 5.62729 -0.060137 0.183999 0.892493
11.65952 4.83706 3.08672 -0.264383 0.072764 0.159881
20.20986 2.36353 8.22435 0.096079 0.047880 0.048898
16.51739 5.04016 12.61558 -0.503104 0.192323 0.378619
14.84440 2.55526 0.33714 -0.002081 0.120578 -0.049929
8.81317 7.95462 12.89807 -0.146585 -0.086703 -0.129137
8.52407 10.19836 17.55554 0.019240 0.010908 0.053325
10.68303 5.02065 3.67695 0.275580 -0.066444 -0.198372
10.01807 13.94929 1.05978 -0.020062 -0.051024 0.020401
6.05672 3.79300 2.15013 -0.052684 -0.017507 0.028632
3.25574 3.00849 10.38046 -0.069378 -0.493043 -0.527548
7.79165 4.43878 10.79889 -0.170431 -0.521631 0.121904
14.40265 5.88354 14.29726 -0.173883 0.259400 -0.771584
16.70534 9.50863 14.68864 -0.013555 -0.022016 -0.008432
0.59316 10.13964 6.76936 0.019172 -0.202677 -0.878883
8.42287 3.94115 10.61355 0.467690 -0.011754 -0.127739
5.20795 7.68663 13.58227 0.248503 0.015488 -0.052414
15.77047 11.14529 9.89488 0.044999 0.090816 -0.041270
3.61970 11.99094 11.35416 -0.128987 0.096738 -0.239026
11.76906 7.27742 11.83800 1.979249 -0.104162 -0.697729
15.09213 15.01026 6.81074 0.028443 -0.072177 0.063172
17.91589 8.92612 6.54865 0.013117 0.034699 0.021245
-0.06606 6.14890 9.30763 -0.055333 -0.107388 -0.065857
0.36789 9.64733 11.99360 0.150455 0.091902 -0.074556
6.87335 13.54969 8.68725 0.208006 -0.462518 0.415074
2.31628 2.14177 3.54152 0.040346 0.017792 0.036099
2.28460 12.65995 0.59825 -0.004920 -0.010125 -0.011239
8.14831 11.41850 10.48024 -0.291743 0.406119 -0.395808
12.65169 7.26498 13.01257 0.485387 -0.573634 0.060082
12.55454 7.21115 11.43167 -1.914896 0.172512 1.162935
0.57483 6.98054 1.62235 -0.050466 0.070904 -0.054952
-----------------------------------------------------------------------------------
total drift: 0.010538 -0.001486 -0.004481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.0113179159 eV
energy without entropy= -54.5865491708 energy(sigma->0) = -55.53639500
d Force = 0.4391662E+00[ 0.228E+00, 0.650E+00] d Energy = 0.4541710E+00-0.150E-01
d Force =-0.1359826E+02[-0.153E+02,-0.119E+02] d Ewald =-0.1350706E+02-0.912E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.784E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.4920
eigenvalue spectrum of G is119.5080 55.4852 15.3446 15.3446 3.4083 1.7276 1.7276 0.8368 0.2669 0.3812
0.3812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4819294E-01 (-0.1564863E+00)
number of electron 88.0000029 magnetization
augmentation part 1.9355493 magnetization
free energy = -0.560595044255E+02 energy without entropy= -0.546539599632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6986653E+01 (-0.9027640E+00)
number of electron 87.9999976 magnetization
augmentation part -0.1463049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0272
0.0272
free energy = -0.630461569483E+02 energy without entropy= -0.625622629174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5001098E+01 (-0.5984206E+00)
number of electron 88.0000044 magnetization
augmentation part 2.8141508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0354
0.0418 0.0290
free energy = -0.580450586651E+02 energy without entropy= -0.577524808016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1315857E+01 (-0.2237114E+00)
number of electron 88.0000008 magnetization
augmentation part 1.3232355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0383
0.0474 0.0474 0.0200
free energy = -0.567292016402E+02 energy without entropy= -0.556863436525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3365798E+00 (-0.3654815E+00)
number of electron 88.0000040 magnetization
augmentation part 1.8989291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0380
0.0544 0.0544 0.0251 0.0183
free energy = -0.563926218044E+02 energy without entropy= -0.553585945971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9028435E-01 (-0.1374455E+00)
number of electron 88.0000027 magnetization
augmentation part 2.0027039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0503
0.0863 0.0863 0.0405 0.0219 0.0162
free energy = -0.563023374575E+02 energy without entropy= -0.551016805427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7140914E-01 (-0.8617771E-01)
number of electron 88.0000027 magnetization
augmentation part 2.1220924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0547
0.1072 0.1072 0.0484 0.0286 0.0213 0.0156
free energy = -0.562309283186E+02 energy without entropy= -0.550510203082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1756346E+00 (-0.6932020E-01)
number of electron 88.0000028 magnetization
augmentation part 1.8475075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0545
0.1194 0.1194 0.0434 0.0434 0.0218 0.0185 0.0157
free energy = -0.560552937510E+02 energy without entropy= -0.547674348889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2809789E-02 (-0.6827514E-01)
number of electron 88.0000028 magnetization
augmentation part 1.8938088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0518
0.1250 0.1250 0.0461 0.0461 0.0210 0.0201 0.0161 0.0150
free energy = -0.560581035405E+02 energy without entropy= -0.547563430253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3286594E-01 (-0.3254033E-01)
number of electron 88.0000033 magnetization
augmentation part 1.9378834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0478
0.1256 0.1256 0.0444 0.0444 0.0197 0.0197 0.0209 0.0157 0.0142
free energy = -0.560252376031E+02 energy without entropy= -0.546756788604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2787171E-01 (-0.1928090E-01)
number of electron 88.0000028 magnetization
augmentation part 1.8882901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0545
0.1325 0.1325 0.0750 0.0499 0.0499 0.0312 0.0245 0.0194 0.0160 0.0138
free energy = -0.559973658922E+02 energy without entropy= -0.546210041542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2445946E-01 (-0.1037097E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8753571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0590
0.1303 0.1384 0.1384 0.0511 0.0511 0.0345 0.0345 0.0225 0.0187 0.0160
0.0138
free energy = -0.560218253538E+02 energy without entropy= -0.546628154172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7740741E-02 (-0.1097522E-01)
number of electron 88.0000031 magnetization
augmentation part 1.9924160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0583
0.1547 0.1406 0.1406 0.0508 0.0508 0.0348 0.0348 0.0214 0.0214 0.0199
0.0160 0.0138
free energy = -0.560140846125E+02 energy without entropy= -0.546720441553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2926037E-01 (-0.1546689E-01)
number of electron 88.0000024 magnetization
augmentation part 1.8743538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0896
0.4206 0.1751 0.1751 0.0784 0.0784 0.0479 0.0479 0.0349 0.0341 0.0232
0.0190 0.0160 0.0138
free energy = -0.560433449792E+02 energy without entropy= -0.546949333121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1308192E-01 (-0.2307940E-01)
number of electron 88.0000031 magnetization
augmentation part 1.9226605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0858
0.4436 0.1770 0.1770 0.0796 0.0796 0.0482 0.0482 0.0346 0.0346 0.0232
0.0189 0.0160 0.0138 0.0072
free energy = -0.560302630551E+02 energy without entropy= -0.547113165323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8378589E-02 (-0.1781241E-01)
number of electron 88.0000029 magnetization
augmentation part 1.9214368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.6633 0.6633 0.1768 0.1768 0.1243 0.0634 0.0551 0.0449 0.0409 0.0352
0.0303 0.0232 0.0190 0.0160 0.0138
free energy = -0.560218844661E+02 energy without entropy= -0.547039946857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1449051E-01 (-0.1265255E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8691371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1751
0.9465 0.9465 0.1864 0.1864 0.1438 0.0714 0.0519 0.0519 0.0138 0.0160
0.0190 0.0232 0.0400 0.0400 0.0343 0.0308
free energy = -0.560363749773E+02 energy without entropy= -0.546693408834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5502420E-02 (-0.1679400E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8172034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1926
1.1273 1.1273 0.1910 0.1910 0.1545 0.1032 0.0565 0.0565 0.0138 0.0160
0.0190 0.0232 0.0469 0.0414 0.0414 0.0346 0.0305
free energy = -0.560308725577E+02 energy without entropy= -0.545966892996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8083826E-01 (-0.5165604E-01)
number of electron 88.0000022 magnetization
augmentation part 1.7893946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
0.9998 0.9998 0.3330 0.1753 0.1753 0.1099 0.0815 0.0598 0.0598 0.0138
0.0160 0.0190 0.0232 0.0423 0.0423 0.0306 0.0362 0.0340
free energy = -0.561117108213E+02 energy without entropy= -0.546561840638E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5348394E-01 (-0.6210489E-01)
number of electron 88.0000025 magnetization
augmentation part 1.8540639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1662
1.1162 0.6054 0.4495 0.1718 0.1718 0.1094 0.1094 0.0654 0.0519 0.0519
0.0138 0.0160 0.0190 0.0232 0.0415 0.0415 0.0305 0.0361 0.0342
free energy = -0.560582268803E+02 energy without entropy= -0.546040700364E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2427815E-01 (-0.1388192E-01)
number of electron 88.0000026 magnetization
augmentation part 1.8899788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1634
1.2867 0.4255 0.4255 0.1670 0.1670 0.1476 0.1476 0.0773 0.0573 0.0555
0.0555 0.0138 0.0160 0.0190 0.0232 0.0417 0.0417 0.0306 0.0355 0.0339
free energy = -0.560339487327E+02 energy without entropy= -0.545761884383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3883132E-02 (-0.4170866E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9133651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1568
1.2949 0.4026 0.4026 0.1736 0.1736 0.1550 0.1550 0.0787 0.0575 0.0575
0.0567 0.0418 0.0418 0.0138 0.0160 0.0190 0.0232 0.0353 0.0333 0.0311
0.0300
free energy = -0.560378318651E+02 energy without entropy= -0.546098085962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8912979E-03 (-0.2271719E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9025358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
1.3078 0.3840 0.3840 0.1795 0.1795 0.1623 0.1623 0.0825 0.0825 0.0731
0.0547 0.0520 0.0520 0.0138 0.0160 0.0190 0.0232 0.0416 0.0416 0.0306
0.0355 0.0339
free energy = -0.560387231630E+02 energy without entropy= -0.546010407136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4869735E-02 (-0.2340824E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9164914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1512
1.3077 0.3892 0.3892 0.1859 0.1859 0.1600 0.1600 0.0673 0.0739 0.0739
0.0739 0.0543 0.0510 0.0510 0.0138 0.0160 0.0190 0.0232 0.0415 0.0415
0.0306 0.0339 0.0356
free energy = -0.560435928983E+02 energy without entropy= -0.546327025749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3156749E-03 (-0.1664856E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8858343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
1.3096 0.3878 0.3878 0.2275 0.2275 0.1567 0.1567 0.1477 0.1477 0.0793
0.0649 0.0649 0.0138 0.0160 0.0190 0.0232 0.0523 0.0500 0.0500 0.0416
0.0416 0.0306 0.0356 0.0339
free energy = -0.560432772233E+02 energy without entropy= -0.545993772388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2405224E-02 (-0.6537494E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8884730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1872
1.3150 0.5314 0.5314 0.4486 0.4486 0.1981 0.1981 0.1620 0.1620 0.0921
0.0666 0.0666 0.0138 0.0160 0.0190 0.0232 0.0542 0.0542 0.0533 0.0418
0.0418 0.0425 0.0306 0.0356 0.0339
free energy = -0.560456824475E+02 energy without entropy= -0.546084786036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7033849E-03 (-0.6277071E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8880601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
1.3612 0.6737 0.6737 0.4929 0.4929 0.2024 0.2024 0.1715 0.1715 0.1002
0.1002 0.0692 0.0600 0.0555 0.0555 0.0138 0.0160 0.0190 0.0232 0.0508
0.0417 0.0417 0.0433 0.0306 0.0356 0.0339
free energy = -0.560463858324E+02 energy without entropy= -0.546036410486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1219587E-02 (-0.2743553E-03)
number of electron 88.0000027 magnetization
augmentation part 1.8929139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
1.5996 0.8757 0.8757 0.5962 0.5962 0.2587 0.1976 0.1976 0.1576 0.1576
0.0963 0.0703 0.0138 0.0160 0.0190 0.0232 0.0625 0.0551 0.0551 0.0570
0.0306 0.0505 0.0339 0.0356 0.0417 0.0417 0.0431
free energy = -0.560476054195E+02 energy without entropy= -0.546122921498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6804301E-03 (-0.5395495E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9024005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2392
1.7135 0.8843 0.8843 0.6304 0.6304 0.3435 0.1981 0.1981 0.1657 0.1657
0.1389 0.0972 0.0138 0.0160 0.0190 0.0698 0.0232 0.0614 0.0551 0.0551
0.0571 0.0306 0.0504 0.0339 0.0356 0.0417 0.0417 0.0431
free energy = -0.560482858496E+02 energy without entropy= -0.546311513348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6303150E-03 (-0.1567996E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9048385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
1.8458 0.8743 0.8743 0.7154 0.7154 0.4162 0.1992 0.1992 0.1740 0.1740
0.1546 0.0970 0.0700 0.0138 0.0160 0.0190 0.0232 0.0614 0.0614 0.0550
0.0550 0.0558 0.0306 0.0502 0.0339 0.0356 0.0417 0.0417 0.0431
free energy = -0.560489161647E+02 energy without entropy= -0.546323350900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4476242E-03 (-0.1291631E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9048770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2481
1.8850 0.8682 0.8682 0.7639 0.7639 0.4300 0.2003 0.2003 0.1857 0.1857
0.1454 0.1454 0.0966 0.0138 0.0160 0.0190 0.0232 0.0699 0.0627 0.0306
0.0551 0.0551 0.0339 0.0356 0.0417 0.0417 0.0431 0.0569 0.0549 0.0503
free energy = -0.560484685405E+02 energy without entropy= -0.546305444187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2232017E-03 (-0.5903675E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9054109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
1.9677 0.8685 0.8685 0.9233 0.9233 0.4901 0.3341 0.1992 0.1992 0.2046
0.1631 0.1631 0.0968 0.0138 0.0160 0.0190 0.0232 0.0698 0.0690 0.0613
0.0551 0.0551 0.0579 0.0306 0.0339 0.0356 0.0417 0.0417 0.0431 0.0502
0.0525
free energy = -0.560486917421E+02 energy without entropy= -0.546302473370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 33) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4403658E-04 (-0.8321971E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9024859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2670
2.0469 0.9743 0.9743 0.8695 0.8695 0.5430 0.3759 0.1991 0.1991 0.1987
0.1640 0.1640 0.1076 0.0966 0.0138 0.0160 0.0190 0.0232 0.0701 0.0306
0.0628 0.0615 0.0551 0.0551 0.0567 0.0339 0.0356 0.0417 0.0417 0.0431
0.0501 0.0514
free energy = -0.560487357787E+02 energy without entropy= -0.546282681773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 34) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.5922873E-04 (-0.5172983E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9025450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2707
2.1994 0.8688 0.8688 0.9366 0.9366 0.6271 0.4319 0.1990 0.1990 0.2240
0.1845 0.1657 0.1657 0.0967 0.0138 0.0160 0.0190 0.0232 0.0733 0.0695
0.0306 0.0625 0.0551 0.0551 0.0577 0.0577 0.0339 0.0356 0.0417 0.0417
0.0431 0.0501 0.0509
free energy = -0.560487950074E+02 energy without entropy= -0.546270830160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 35) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4133440E-05 (-0.2036594E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9022672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
2.2989 0.8677 0.8677 1.0309 0.6742 0.6742 0.6580 0.3404 0.1990 0.1990
0.1932 0.1651 0.1651 0.1588 0.0967 0.0138 0.0160 0.0190 0.0232 0.0724
0.0698 0.0306 0.0620 0.0551 0.0551 0.0339 0.0356 0.0417 0.0417 0.0431
0.0581 0.0565 0.0500 0.0508
free energy = -0.560487991409E+02 energy without entropy= -0.546279880106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 36) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1440768E-04 (-0.4483183E-05)
number of electron 88.0000028 magnetization
augmentation part 1.9022129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2742
2.3197 0.8672 0.8672 1.0215 0.7098 0.6817 0.6817 0.3488 0.1991 0.1991
0.1905 0.1642 0.1642 0.1659 0.0966 0.0902 0.0138 0.0160 0.0190 0.0232
0.0722 0.0695 0.0306 0.0622 0.0551 0.0551 0.0339 0.0356 0.0417 0.0417
0.0431 0.0575 0.0570 0.0500 0.0508
free energy = -0.560487847332E+02 energy without entropy= -0.546269864499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 37) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.6484738E-05 (-0.7175091E-05)
number of electron 88.0000028 magnetization
augmentation part 1.9022129 magnetization
free energy = -0.560487782485E+02 energy without entropy= -0.546263794419E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1094 2 -94.4463 3 -62.4421 4 -62.1284 5 -62.9542
6 -62.0804 7 -62.1059 8 -62.0819 9 -62.1326 10 -60.1566
11 -80.1156 12 -80.0700 13 -79.9077 14 -79.9742 15 -43.3352
16 -41.8520 17 -41.5130 18 -41.3487 19 -44.2586 20 -41.9734
21 -41.7213 22 -43.0212 23 -44.3578 24 -41.7730 25 -43.2858
26 -43.1253 27 -43.3284 28 -41.6772 29 -41.4789 30 -41.6486
31 -41.5189 32 -41.7851 33 -41.4952 34 -41.5946 35 -41.8928
36 -43.2647 37 -43.3700 38 -43.3078
E-fermi : -5.8033 XC(G=0): -2.0759 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7248 2.00000
2 -20.6904 2.00000
3 -20.6634 2.00000
4 -20.6463 2.00000
5 -16.3368 2.00000
6 -16.3200 2.00000
7 -16.3025 2.00000
8 -16.2184 2.00000
9 -16.1731 2.00000
10 -16.1080 2.00000
11 -15.4231 2.00000
12 -14.2176 2.00000
13 -12.7428 2.00000
14 -12.4394 2.00000
15 -11.1128 2.00000
16 -9.2584 2.00000
17 -8.1096 2.00000
18 -8.0799 2.00000
19 -8.0747 2.00000
20 -8.0680 2.00000
21 -8.0669 2.00000
22 -6.4172 2.00013
23 -6.2822 2.00366
24 -5.9975 2.04365
25 -5.9860 2.02735
26 -5.9484 1.93693
27 -5.9235 1.84101
28 -5.9224 1.83583
29 -5.8949 1.69229
30 -5.8909 1.66820
31 -5.8835 1.62207
32 -5.8726 1.54958
33 -5.8719 1.54444
34 -5.8651 1.49617
35 -5.8632 1.48291
36 -5.8566 1.43399
37 -5.8541 1.41476
38 -5.8497 1.38119
39 -5.8479 1.36711
40 -5.8345 1.26062
41 -5.8214 1.15290
42 -5.8150 1.09900
43 -5.8134 1.08549
44 -5.8022 0.99105
45 -5.8007 0.97828
46 -5.7901 0.88873
47 -5.7890 0.87954
48 -5.7776 0.78428
49 -5.7740 0.75491
50 -5.7563 0.61389
51 -5.7493 0.56078
52 -5.7451 0.53009
53 -5.7390 0.48604
54 -5.7340 0.45064
55 -5.7285 0.41321
56 -5.7265 0.40040
57 -5.7230 0.37748
58 -5.7223 0.37269
59 -5.7196 0.35579
60 -5.7153 0.32926
61 -5.7073 0.28199
62 -5.7046 0.26690
63 -5.6905 0.19352
64 -5.6800 0.14551
65 -5.6576 0.06111
66 -5.5980 -0.05534
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.988 27.896 0.000 0.000 0.000 0.001 0.000 0.000
27.896 38.939 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.001 0.001
0.000 0.000 0.000 4.399 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.398 0.001 -0.000 8.207
0.001 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 -0.000 0.001 15.330 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.506 0.192 -0.029 0.007 0.004 0.005 0.000 -0.000
0.192 0.026 0.010 -0.007 -0.003 0.002 -0.000 -0.000
-0.029 0.010 0.485 -0.020 -0.038 0.030 -0.001 -0.001
0.007 -0.007 -0.020 0.425 0.003 -0.001 0.028 -0.000
0.004 -0.003 -0.038 0.003 0.503 -0.001 -0.000 0.032
0.005 0.002 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.000 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -220.12329 -245.22713 -95.30155 -111.43245 -85.51504 -16.50333
Hartree 765.33828 740.44753 791.69743 -64.70423 -45.21642 -27.40885
E(xc) -296.21048 -296.29260 -295.71655 -0.59868 -0.19231 0.22156
Local -1420.81799 -1363.50299 -1576.12394 174.33315 131.86610 37.09446
n-local -20.06726 -14.44772 -17.55555 3.20208 0.00072 -2.50879
augment 11.47138 11.56977 11.46283 0.07236 0.05888 0.28484
Kinetic 1161.16832 1148.25727 1161.79866 1.01873 -0.42101 8.78170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3347343 -13.2895740 -13.8323696 1.8909514 0.5809135 -0.0384185
in kB -4.3160826 -4.3014655 -4.4771533 0.6120484 0.1880255 -0.0124350
external PRESSURE = -4.3649005 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.324E+01 -.686E+00 0.766E+01 -.329E+01 0.530E+00 -.767E+01 0.501E-01 0.245E+00 0.493E-01 0.657E-02 -.172E-01 -.134E-01
0.703E+01 -.182E+02 0.835E+02 -.696E+01 0.165E+02 -.770E+02 -.413E-02 0.176E+01 -.637E+01 -.951E-03 0.486E-02 -.402E-02
-.394E+01 0.419E+02 0.339E+00 0.488E+01 -.500E+02 -.565E-01 -.126E+01 0.866E+01 -.243E+00 0.112E-02 0.455E-02 0.234E-02
0.168E+02 -.177E+02 0.119E+02 -.268E+02 0.306E+02 -.179E+02 0.101E+02 -.130E+02 0.606E+01 -.230E-02 -.329E-02 -.482E-03
-.390E+01 -.311E+01 0.774E+01 0.380E+01 0.230E+01 -.876E+01 0.136E+00 0.124E+01 0.159E+01 0.298E-02 -.385E-03 0.402E-02
0.153E+02 -.983E+00 0.140E+02 -.225E+02 0.249E+01 -.288E+02 0.741E+01 -.164E+01 0.153E+02 -.661E-02 -.176E-02 0.227E-02
0.133E+02 -.173E+02 0.182E+02 -.242E+02 0.263E+02 -.282E+02 0.110E+02 -.910E+01 0.101E+02 0.911E-03 -.803E-02 0.160E-02
0.307E+01 0.266E+01 0.257E+02 -.226E+01 -.665E+01 -.413E+02 -.861E+00 0.420E+01 0.166E+02 -.222E-02 -.212E-02 0.376E-02
-.197E+02 0.744E+01 -.129E+01 0.347E+02 -.102E+02 -.766E+01 -.151E+02 0.276E+01 0.900E+01 -.257E-01 -.711E-03 0.171E-01
0.562E+01 0.192E+02 -.638E+02 -.561E+01 -.207E+02 0.688E+02 0.846E-01 0.158E+01 -.507E+01 0.350E-03 0.409E-02 -.107E-02
-.266E+02 -.537E+01 0.186E+02 0.276E+02 0.459E+01 -.190E+02 -.151E+01 0.967E+00 0.802E+00 0.441E-02 0.936E-02 -.421E-02
-.556E+01 0.353E+02 -.183E+02 0.583E+01 -.354E+02 0.181E+02 -.234E+00 0.231E+00 0.884E-01 -.360E-01 0.260E-01 0.327E-01
0.916E+01 -.925E+01 -.191E+01 -.928E+01 0.986E+01 0.280E+01 -.373E-01 -.677E+00 -.103E+01 0.535E-02 -.239E-01 0.171E-01
0.629E+00 -.166E+02 -.121E+02 -.603E+00 0.167E+02 0.115E+02 -.193E-01 -.129E+00 0.597E+00 0.918E-02 -.229E-01 0.437E-02
0.314E+02 -.413E+01 -.214E+02 -.357E+02 0.493E+01 0.239E+02 0.433E+01 -.818E+00 -.260E+01 0.705E-01 -.163E-01 -.435E-01
-.819E+00 -.220E+01 -.392E+00 0.801E+00 0.212E+01 0.414E+00 -.904E-03 0.246E-01 -.307E-02 0.352E-03 0.698E-02 0.111E-02
0.190E+01 0.233E+01 -.408E+00 -.196E+01 -.236E+01 0.412E+00 0.420E-02 0.710E-02 0.231E-01 0.560E-02 -.892E-04 0.121E-02
0.692E+00 -.320E+01 -.478E+01 -.779E+00 0.275E+01 0.432E+01 0.156E-01 -.529E-01 -.748E-01 0.111E-02 0.551E-03 0.142E-02
0.185E+02 -.183E+02 -.329E+01 -.216E+02 0.202E+02 0.429E+01 0.287E+01 -.241E+01 -.877E+00 0.191E-02 -.967E-02 0.417E-03
0.267E+01 -.615E+01 -.646E+01 -.273E+01 0.629E+01 0.578E+01 -.117E+00 0.123E+00 -.108E+00 -.339E-02 0.267E-03 0.673E-02
-.152E+01 -.446E+01 -.235E+01 0.151E+01 0.443E+01 0.235E+01 -.776E-02 0.145E-01 -.765E-02 -.264E-03 -.133E-02 0.120E-02
0.308E+01 -.897E+01 -.342E+02 -.326E+01 0.991E+01 0.379E+02 0.196E+00 -.117E+01 -.461E+01 -.159E-04 -.619E-03 -.610E-03
-.130E+02 -.113E+02 0.693E+01 0.165E+02 0.106E+02 -.803E+01 -.303E+01 0.680E+00 0.966E+00 0.625E-03 -.109E-01 0.678E-03
0.676E+01 0.113E+01 -.178E+01 -.648E+01 -.110E+01 0.175E+01 -.261E-01 -.111E-01 -.218E-01 -.381E-02 -.343E-02 0.229E-02
-.234E+02 0.192E+02 -.218E+02 0.264E+02 -.218E+02 0.248E+02 -.310E+01 0.282E+01 -.306E+01 0.152E-03 -.116E-02 -.270E-03
-.160E+02 0.366E+01 -.351E+02 0.181E+02 -.412E+01 0.392E+02 -.230E+01 0.580E+00 -.448E+01 -.895E-02 0.187E-02 -.149E-01
0.125E+02 -.194E+01 0.120E+01 -.139E+02 0.209E+01 -.579E+00 0.338E+01 -.245E+00 -.130E+01 0.420E-02 -.362E-02 -.892E-03
0.105E+01 -.502E+00 0.222E+01 -.102E+01 0.429E+00 -.216E+01 0.589E-02 -.275E-02 0.628E-02 -.193E-02 0.248E-02 -.167E-02
0.142E+01 -.223E+00 0.167E+01 -.142E+01 0.247E+00 -.166E+01 0.655E-02 0.127E-01 0.116E-01 -.862E-03 -.140E-02 -.783E-03
-.705E+00 -.211E+01 -.185E+01 0.635E+00 0.199E+01 0.182E+01 0.142E-01 0.114E-01 -.316E-01 0.174E-03 0.819E-03 0.370E-03
0.307E+01 0.353E+00 -.110E+01 -.296E+01 -.280E+00 0.105E+01 0.381E-01 0.192E-01 -.192E-01 0.828E-03 0.508E-03 -.172E-02
-.267E+01 -.114E+01 0.316E+01 0.288E+01 0.721E+00 -.278E+01 0.626E-02 -.496E-01 0.431E-01 -.121E-02 0.278E-02 0.234E-03
-.480E+00 0.694E+00 0.339E+01 0.523E+00 -.691E+00 -.337E+01 -.651E-02 0.124E-01 0.209E-01 0.419E-02 0.238E-02 -.135E-02
0.110E+01 -.248E+01 -.110E+01 -.110E+01 0.248E+01 0.110E+01 0.371E-03 -.484E-02 -.840E-02 0.241E-04 0.621E-03 -.604E-03
-.213E+01 -.306E+01 0.861E+00 0.188E+01 0.344E+01 -.118E+01 -.434E-01 0.353E-01 -.790E-01 -.209E-03 0.225E-02 0.462E-03
-.525E+01 -.410E+01 -.873E+01 0.585E+01 0.360E+01 0.916E+01 -.964E-01 -.771E-01 -.370E+00 0.183E-02 -.274E-02 0.418E-02
-.171E+02 -.248E+00 0.168E+02 0.183E+02 0.133E+00 -.174E+02 -.311E+01 0.277E+00 0.178E+01 0.290E-02 -.251E-02 -.179E-02
-.214E+02 0.292E+02 -.123E+02 0.243E+02 -.328E+02 0.141E+02 -.296E+01 0.383E+01 -.182E+01 0.375E-03 -.101E-02 0.121E-04
-----------------------------------------------------------------------------------------------
-.585E+01 -.626E+00 -.308E+02 0.320E-13 -.711E-14 -.391E-13 0.584E+01 0.688E+00 0.308E+02 0.312E-01 -.647E-01 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012121 0.072351 0.026046
20.18706 2.79705 6.54982 0.061994 0.014194 0.150986
8.39774 2.52100 10.71997 -0.320720 0.569179 0.041887
21.91891 7.83006 1.21948 0.119249 -0.133336 0.071106
2.85043 15.71690 8.00720 0.044372 0.433057 0.569923
3.09311 12.12197 10.32987 0.133372 -0.127996 0.432308
15.08487 11.76564 9.21970 0.076001 -0.130611 0.062522
0.64080 9.85223 5.62615 -0.059606 0.201584 0.938691
11.65723 4.83758 3.08811 -0.108292 0.044441 0.065127
20.20843 2.36479 8.22833 0.094810 0.083729 -0.085749
16.51485 5.04147 12.61796 -0.507236 0.193890 0.381203
14.84428 2.55545 0.33728 -0.002103 0.119452 -0.049434
8.81294 7.95355 12.89825 -0.148313 -0.086963 -0.128792
8.53121 10.19587 17.56431 0.015786 0.010393 0.055277
10.68525 5.02017 3.67545 0.130142 -0.039262 -0.110781
10.01777 13.94863 1.06002 -0.020167 -0.050447 0.020565
6.05644 3.79289 2.15027 -0.053436 -0.017732 0.028525
3.25845 3.00413 10.37968 -0.070979 -0.499568 -0.535362
7.78891 4.43151 10.79963 -0.177216 -0.531217 0.124327
14.40346 5.88430 14.29222 -0.178071 0.264242 -0.777514
16.70528 9.50855 14.68862 -0.013813 -0.021980 -0.008135
0.59375 10.14222 6.76858 0.018836 -0.222588 -0.925810
8.42880 3.94421 10.61252 0.478078 -0.018614 -0.129451
5.20832 7.68660 13.58229 0.248418 0.015419 -0.052219
15.77284 11.14360 9.89686 -0.059844 0.184845 -0.143716
3.61902 11.99350 11.35382 -0.233252 0.120656 -0.440002
11.76955 7.27548 11.83471 1.938282 -0.091853 -0.677780
15.09220 15.01059 6.81051 0.028264 -0.072706 0.063953
17.91589 8.92628 6.54878 0.013103 0.034672 0.021319
-0.06853 6.15191 9.30726 -0.055984 -0.107442 -0.066022
0.36859 9.64715 11.99278 0.149529 0.091841 -0.074772
6.87484 13.54579 8.69008 0.212379 -0.469529 0.420492
2.31655 2.14185 3.54164 0.039753 0.018095 0.036258
2.28467 12.65988 0.59828 -0.005369 -0.010186 -0.010903
8.14589 11.42273 10.47654 -0.296255 0.413883 -0.401673
12.65365 7.26254 13.01557 0.501676 -0.578361 0.073111
12.55425 7.21323 11.43464 -1.882155 0.159527 1.133508
0.57632 6.97859 1.62311 -0.123354 0.164941 -0.099020
-----------------------------------------------------------------------------------
total drift: 0.024585 -0.002678 -0.014049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.0487782485 eV
energy without entropy= -54.6263794419 energy(sigma->0) = -55.57464531
d Force = 0.3734476E-01[ 0.344E-01, 0.403E-01] d Energy = 0.3746033E-01-0.116E-03
d Force = 0.9649965E+00[ 0.958E+00, 0.972E+00] d Ewald = 0.9649851E+00 0.114E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.798E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 26.5881
eigenvalue spectrum of G is203.9208 58.6742 31.9668 13.0127 5.3193 1.8129 1.8129 1.2271 0.2626 0.2626
0.3923 0.3923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1479585E+00 (-0.1332069E+01)
number of electron 87.9999989 magnetization
augmentation part 1.8548675 magnetization
free energy = -0.559008262609E+02 energy without entropy= -0.544768635100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1455235E+02 (-0.5468163E+01)
number of electron 87.9999997 magnetization
augmentation part 3.1692759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.1176
free energy = -0.704531731391E+02 energy without entropy= -0.700437307104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2331830E+01 (-0.3251022E+01)
number of electron 87.9999990 magnetization
augmentation part -0.9285502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1009
0.1640 0.0378
free energy = -0.681213435791E+02 energy without entropy= -0.679349305259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9900527E+01 (-0.1079266E+01)
number of electron 87.9999996 magnetization
augmentation part 2.3193371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0881
0.1149 0.1149 0.0345
free energy = -0.582208166718E+02 energy without entropy= -0.580452332772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8597474E+00 (-0.5598811E+00)
number of electron 87.9999995 magnetization
augmentation part 1.7090074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0861
0.1414 0.1414 0.0379 0.0238
free energy = -0.573610692962E+02 energy without entropy= -0.565641693151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3735150E+00 (-0.3998015E+00)
number of electron 87.9999978 magnetization
augmentation part 1.6640682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0979
0.1912 0.1912 0.0580 0.0323 0.0169
free energy = -0.569875542485E+02 energy without entropy= -0.560831770261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3617626E+00 (-0.3161967E+00)
number of electron 88.0000035 magnetization
augmentation part 1.7342238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0906
0.2046 0.2046 0.0638 0.0322 0.0230 0.0157
free energy = -0.566257916332E+02 energy without entropy= -0.556454051045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5069126E+00 (-0.1999554E+00)
number of electron 87.9999977 magnetization
augmentation part 2.0356715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0901
0.2143 0.2143 0.0801 0.0573 0.0317 0.0177 0.0153
free energy = -0.561188790261E+02 energy without entropy= -0.550542251658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1731315E+00 (-0.2060749E+00)
number of electron 88.0000010 magnetization
augmentation part 2.0046725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0861
0.2183 0.2183 0.1003 0.0648 0.0314 0.0239 0.0167 0.0150
free energy = -0.559457475701E+02 energy without entropy= -0.548336648099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3448243E-01 (-0.1708520E+00)
number of electron 87.9999974 magnetization
augmentation part 1.9643296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
0.2482 0.2482 0.1621 0.0711 0.0432 0.0323 0.0166 0.0166 0.0135
free energy = -0.559802299996E+02 energy without entropy= -0.548450610610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1025367E-02 (-0.1556460E+00)
number of electron 87.9999996 magnetization
augmentation part 2.1041702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1028
0.2888 0.2888 0.2085 0.0772 0.0480 0.0386 0.0315 0.0165 0.0165 0.0132
free energy = -0.559792046326E+02 energy without entropy= -0.547866514980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1632672E+00 (-0.1499354E+00)
number of electron 87.9999991 magnetization
augmentation part 1.8141597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1034
0.2965 0.2965 0.2170 0.0763 0.0763 0.0581 0.0392 0.0316 0.0165 0.0165
0.0132
free energy = -0.558159374062E+02 energy without entropy= -0.544109762979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.8092029E-01 (-0.8851845E-01)
number of electron 87.9999987 magnetization
augmentation part 2.0415138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1187
0.3662 0.2973 0.2973 0.1700 0.0832 0.0560 0.0429 0.0344 0.0309 0.0165
0.0165 0.0132
free energy = -0.558968576953E+02 energy without entropy= -0.545908086104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1088133E-02 (-0.6090584E-01)
number of electron 87.9999990 magnetization
augmentation part 1.8312065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1214
0.4623 0.2969 0.2969 0.1745 0.0866 0.0588 0.0518 0.0401 0.0336 0.0307
0.0165 0.0165 0.0132
free energy = -0.558957695620E+02 energy without entropy= -0.545611989936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7770850E-01 (-0.2904255E-01)
number of electron 87.9999991 magnetization
augmentation part 1.8985750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1262
0.4934 0.2949 0.2949 0.1968 0.1448 0.0867 0.0564 0.0481 0.0406 0.0336
0.0308 0.0165 0.0165 0.0132
free energy = -0.558180610596E+02 energy without entropy= -0.544135453811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2873814E-01 (-0.1969328E-01)
number of electron 87.9999989 magnetization
augmentation part 1.8736510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1525
0.6728 0.4622 0.2890 0.2890 0.1738 0.0887 0.0617 0.0550 0.0453 0.0395
0.0334 0.0308 0.0165 0.0165 0.0132
free energy = -0.558467991986E+02 energy without entropy= -0.544708767467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1423094E-02 (-0.2207879E-01)
number of electron 87.9999991 magnetization
augmentation part 1.9183297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1703
0.9953 0.5058 0.2885 0.2885 0.1814 0.0901 0.0729 0.0548 0.0548 0.0408
0.0408 0.0334 0.0308 0.0165 0.0165 0.0132
free energy = -0.558482222921E+02 energy without entropy= -0.545061145706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2028968E-01 (-0.1181713E-01)
number of electron 87.9999992 magnetization
augmentation part 1.8748949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
1.3467 0.5549 0.2895 0.2895 0.2233 0.1451 0.0930 0.0652 0.0540 0.0540
0.0403 0.0403 0.0334 0.0309 0.0165 0.0165 0.0132
free energy = -0.558279326109E+02 energy without entropy= -0.544427542939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1192195E-02 (-0.4868101E-03)
number of electron 87.9999992 magnetization
augmentation part 1.8894724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
1.3613 0.6058 0.2896 0.2896 0.2478 0.1541 0.0943 0.0672 0.0548 0.0548
0.0499 0.0401 0.0401 0.0334 0.0309 0.0165 0.0165 0.0132
free energy = -0.558291248054E+02 energy without entropy= -0.544131848918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 20) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.4059050E-02 (-0.2573985E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8868476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
1.2275 0.6873 0.2900 0.2900 0.2670 0.1496 0.1496 0.0933 0.0689 0.0572
0.0572 0.0515 0.0403 0.0403 0.0334 0.0309 0.0165 0.0165 0.0132
free energy = -0.558250657551E+02 energy without entropy= -0.544166553918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4176936E-02 (-0.1983060E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8904210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
1.1549 0.7159 0.2908 0.2908 0.2680 0.1713 0.1713 0.0995 0.0838 0.0635
0.0132 0.0165 0.0165 0.0538 0.0538 0.0309 0.0334 0.0401 0.0401 0.0442
free energy = -0.558292426909E+02 energy without entropy= -0.544024610956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1068239E-02 (-0.1479727E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8845595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1829
1.1957 0.6340 0.2917 0.2917 0.2529 0.2318 0.2318 0.1523 0.0930 0.0663
0.0132 0.0165 0.0165 0.0552 0.0552 0.0531 0.0309 0.0334 0.0403 0.0403
0.0444
free energy = -0.558281744522E+02 energy without entropy= -0.544017284206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1013728E-02 (-0.6471347E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8818413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
1.3542 0.5030 0.5030 0.4692 0.2913 0.2913 0.2432 0.1576 0.0934 0.0132
0.0165 0.0165 0.0677 0.0587 0.0561 0.0561 0.0481 0.0309 0.0334 0.0415
0.0398 0.0398
free energy = -0.558291881798E+02 energy without entropy= -0.543911731611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7468203E-05 (-0.5738364E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8938024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
1.4452 0.6544 0.6544 0.4430 0.2910 0.2910 0.2430 0.1572 0.0940 0.0739
0.0689 0.0132 0.0165 0.0165 0.0567 0.0567 0.0513 0.0485 0.0309 0.0334
0.0403 0.0403 0.0389
free energy = -0.558291807116E+02 energy without entropy= -0.544091042381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6043329E-04 (-0.5315554E-03)
number of electron 87.9999992 magnetization
augmentation part 1.8908283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
1.4988 0.7928 0.7928 0.4688 0.2907 0.2907 0.2485 0.1903 0.1629 0.0937
0.0712 0.0132 0.0165 0.0165 0.0632 0.0557 0.0557 0.0543 0.0309 0.0334
0.0445 0.0403 0.0403 0.0377
free energy = -0.558291202783E+02 energy without entropy= -0.544063581696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1625934E-02 (-0.9218692E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8991648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2598
1.7295 1.0441 1.0441 0.6416 0.2909 0.2909 0.3293 0.2415 0.1597 0.0935
0.0746 0.0132 0.0165 0.0165 0.0661 0.0568 0.0568 0.0519 0.0519 0.0309
0.0334 0.0434 0.0403 0.0403 0.0378
free energy = -0.558307462123E+02 energy without entropy= -0.544037360377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8565471E-03 (-0.7806567E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8978165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
1.9106 0.9850 0.9850 0.6998 0.2910 0.2910 0.3346 0.2419 0.1689 0.1435
0.0939 0.0734 0.0661 0.0132 0.0165 0.0165 0.0564 0.0564 0.0519 0.0519
0.0309 0.0334 0.0431 0.0403 0.0403 0.0376
free energy = -0.558298896652E+02 energy without entropy= -0.544016896587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8426886E-03 (-0.6878873E-03)
number of electron 87.9999991 magnetization
augmentation part 1.8935302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
2.2076 0.9252 0.7781 0.7781 0.2910 0.2910 0.3709 0.3283 0.2364 0.1573
0.0938 0.0741 0.0132 0.0165 0.0165 0.0664 0.0562 0.0562 0.0540 0.0540
0.0309 0.0334 0.0491 0.0403 0.0403 0.0433 0.0376
free energy = -0.558307323538E+02 energy without entropy= -0.543941011633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 29) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7165241E-03 (-0.3913615E-03)
number of electron 87.9999992 magnetization
augmentation part 1.9027674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2559
2.2316 0.8287 0.7737 0.7737 0.3657 0.3657 0.2909 0.2909 0.2368 0.1567
0.0940 0.0769 0.0769 0.0132 0.0165 0.0165 0.0659 0.0572 0.0572 0.0309
0.0334 0.0527 0.0496 0.0496 0.0403 0.0403 0.0431 0.0376
free energy = -0.558300158297E+02 energy without entropy= -0.544060780866E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 30) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2313030E-04 (-0.6209731E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9027072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2494
2.2505 0.8306 0.8306 0.5441 0.3976 0.3976 0.2909 0.2909 0.2354 0.1579
0.1579 0.0933 0.0778 0.0132 0.0165 0.0165 0.0714 0.0663 0.0561 0.0561
0.0534 0.0534 0.0309 0.0334 0.0484 0.0403 0.0403 0.0432 0.0376
free energy = -0.558299926994E+02 energy without entropy= -0.544059795199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 31) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2015543E-04 (-0.4367258E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9044852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
2.2662 0.8567 0.8567 0.4937 0.4018 0.4018 0.2908 0.2908 0.2252 0.2252
0.2224 0.1543 0.0938 0.0742 0.0132 0.0165 0.0165 0.0663 0.0565 0.0565
0.0567 0.0309 0.0334 0.0518 0.0518 0.0475 0.0403 0.0403 0.0432 0.0376
free energy = -0.558300128548E+02 energy without entropy= -0.544067535167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9895196E-04 (-0.3386647E-04)
number of electron 87.9999991 magnetization
augmentation part 1.9053241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
2.3043 0.8784 0.8784 0.6339 0.6339 0.5109 0.2909 0.2909 0.2923 0.2444
0.2183 0.1574 0.0938 0.0132 0.0165 0.0165 0.0739 0.0703 0.0658 0.0309
0.0571 0.0571 0.0539 0.0524 0.0524 0.0334 0.0481 0.0432 0.0403 0.0403
0.0376
free energy = -0.558301118068E+02 energy without entropy= -0.544069240794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 33) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2621640E-04 (-0.2706746E-04)
number of electron 87.9999991 magnetization
augmentation part 1.9029467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2735
2.3261 0.8700 0.8700 0.7828 0.7828 0.5506 0.2909 0.2909 0.3029 0.2633
0.2322 0.1560 0.1400 0.0937 0.0745 0.0132 0.0165 0.0165 0.0681 0.0659
0.0567 0.0567 0.0309 0.0541 0.0522 0.0522 0.0334 0.0479 0.0432 0.0403
0.0403 0.0376
free energy = -0.558300855904E+02 energy without entropy= -0.544054509132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 34) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.9879247E-04 (-0.1373705E-04)
number of electron 87.9999991 magnetization
augmentation part 1.9013268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
2.3365 0.8612 0.8612 0.8399 0.8399 0.5799 0.2909 0.2909 0.3192 0.2783
0.2342 0.1607 0.1607 0.0937 0.0132 0.0165 0.0165 0.0801 0.0734 0.0670
0.0309 0.0642 0.0334 0.0568 0.0568 0.0524 0.0524 0.0530 0.0480 0.0403
0.0403 0.0432 0.0376
free energy = -0.558301843828E+02 energy without entropy= -0.544043413014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 35) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2525456E-04 (-0.1160216E-04)
number of electron 87.9999991 magnetization
augmentation part 1.9012114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2824
2.3311 0.9300 0.9300 0.9036 0.9036 0.5842 0.3963 0.2909 0.2909 0.2836
0.2573 0.2342 0.1607 0.1512 0.0937 0.0132 0.0165 0.0165 0.0742 0.0698
0.0309 0.0661 0.0334 0.0597 0.0568 0.0568 0.0538 0.0522 0.0522 0.0479
0.0403 0.0403 0.0432 0.0376
free energy = -0.558302096374E+02 energy without entropy= -0.544040791451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 36) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1347052E-04 (-0.1302430E-04)
number of electron 87.9999991 magnetization
augmentation part 1.9027419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2866
2.3345 1.0079 1.0079 0.8822 0.8822 0.5034 0.5034 0.2909 0.2909 0.3140
0.3140 0.2205 0.2205 0.1574 0.1471 0.0937 0.0132 0.0165 0.0165 0.0743
0.0697 0.0661 0.0309 0.0334 0.0567 0.0567 0.0596 0.0534 0.0523 0.0523
0.0479 0.0403 0.0403 0.0432 0.0376
free energy = -0.558301961669E+02 energy without entropy= -0.544049677562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 37) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4614216E-04 (-0.7952141E-05)
number of electron 87.9999991 magnetization
augmentation part 1.9032145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
2.3377 1.1382 1.1382 0.8940 0.8940 0.5761 0.5761 0.2909 0.2909 0.3682
0.3130 0.2331 0.2331 0.1583 0.1498 0.0937 0.0132 0.0165 0.0165 0.0755
0.0740 0.0309 0.0699 0.0334 0.0661 0.0376 0.0403 0.0403 0.0567 0.0567
0.0598 0.0432 0.0534 0.0523 0.0523 0.0479
free energy = -0.558302423090E+02 energy without entropy= -0.544072508110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 38) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2967394E-04 (-0.9587145E-05)
number of electron 87.9999991 magnetization
augmentation part 1.9043879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3253
2.4895 1.7848 0.9776 0.9776 0.8970 0.8970 0.5551 0.5551 0.2909 0.2909
0.2923 0.2923 0.2293 0.1853 0.1583 0.1481 0.0937 0.0132 0.0165 0.0165
0.0743 0.0309 0.0696 0.0334 0.0661 0.0376 0.0403 0.0403 0.0432 0.0567
0.0567 0.0601 0.0601 0.0479 0.0523 0.0523 0.0534
free energy = -0.558302719830E+02 energy without entropy= -0.544091202605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 39) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1895017E-04 (-0.3584841E-05)
number of electron 87.9999991 magnetization
augmentation part 1.9026503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
2.4988 1.8328 0.9832 0.9832 0.9021 0.9021 0.5756 0.5756 0.4060 0.2909
0.2909 0.2998 0.2677 0.2340 0.1840 0.1584 0.1485 0.0937 0.0132 0.0165
0.0165 0.0743 0.0309 0.0696 0.0661 0.0334 0.0376 0.0403 0.0403 0.0432
0.0567 0.0567 0.0602 0.0602 0.0479 0.0523 0.0523 0.0534
free energy = -0.558302909331E+02 energy without entropy= -0.544082840017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 40) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1408336E-04 (-0.6569444E-06)
number of electron 87.9999991 magnetization
augmentation part 1.9039809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3388
2.5549 1.8073 0.9552 0.9552 0.9039 0.9039 0.6880 0.6880 0.4293 0.4293
0.2909 0.2909 0.2888 0.2888 0.2300 0.1857 0.1584 0.1483 0.0937 0.0132
0.0165 0.0165 0.0743 0.0309 0.0696 0.0334 0.0661 0.0376 0.0403 0.0403
0.0432 0.0567 0.0567 0.0602 0.0602 0.0479 0.0523 0.0523 0.0534
free energy = -0.558303050165E+02 energy without entropy= -0.544085305611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 41) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.6259421E-05 (-0.2840716E-06)
number of electron 87.9999991 magnetization
augmentation part 1.9039809 magnetization
free energy = -0.558303112759E+02 energy without entropy= -0.544080968299E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.1043 2 -94.4133 3 -62.5077 4 -62.1261 5 -62.9549
6 -62.0628 7 -62.0899 8 -62.0612 9 -62.1062 10 -60.1298
11 -80.1105 12 -80.0664 13 -79.9008 14 -79.9708 15 -43.4535
16 -41.8457 17 -41.5081 18 -41.3599 19 -44.2212 20 -41.9842
21 -41.7129 22 -43.1007 23 -44.2679 24 -41.7682 25 -43.3401
26 -43.2137 27 -43.3952 28 -41.6738 29 -41.4731 30 -41.6481
31 -41.5133 32 -41.7375 33 -41.4924 34 -41.5908 35 -41.8528
36 -43.3454 37 -43.4394 38 -43.2970
E-fermi : -5.7999 XC(G=0): -2.0798 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7207 2.00000
2 -20.6869 2.00000
3 -20.6601 2.00000
4 -20.6415 2.00000
5 -16.4131 2.00000
6 -16.3364 2.00000
7 -16.3116 2.00000
8 -16.2318 2.00000
9 -16.1626 2.00000
10 -16.0579 2.00000
11 -15.4428 2.00000
12 -14.2202 2.00000
13 -12.7385 2.00000
14 -12.4602 2.00000
15 -11.2267 2.00000
16 -9.2220 2.00000
17 -8.1057 2.00000
18 -8.0766 2.00000
19 -8.0708 2.00000
20 -8.0657 2.00000
21 -8.0638 2.00000
22 -6.4017 2.00018
23 -6.2362 2.00852
24 -5.9960 2.04597
25 -5.9836 2.02881
26 -5.9420 1.92675
27 -5.9229 1.85291
28 -5.9192 1.83688
29 -5.8922 1.69607
30 -5.8873 1.66701
31 -5.8805 1.62416
32 -5.8699 1.55364
33 -5.8685 1.54404
34 -5.8624 1.50087
35 -5.8601 1.48417
36 -5.8530 1.43226
37 -5.8503 1.41192
38 -5.8463 1.38116
39 -5.8444 1.36627
40 -5.8311 1.25988
41 -5.8176 1.14846
42 -5.8103 1.08723
43 -5.8065 1.05573
44 -5.7975 0.97965
45 -5.7967 0.97235
46 -5.7882 0.90045
47 -5.7868 0.88911
48 -5.7725 0.77042
49 -5.7703 0.75231
50 -5.7526 0.61182
51 -5.7462 0.56277
52 -5.7423 0.53428
53 -5.7359 0.48748
54 -5.7303 0.44819
55 -5.7253 0.41464
56 -5.7241 0.40642
57 -5.7218 0.39114
58 -5.7193 0.37516
59 -5.7175 0.36342
60 -5.7126 0.33342
61 -5.7035 0.27944
62 -5.7009 0.26504
63 -5.6873 0.19423
64 -5.6762 0.14358
65 -5.6557 0.06585
66 -5.5960 -0.05409
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.987 27.895 0.000 0.000 0.000 0.001 0.000 0.000
27.895 38.938 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.208 0.001 0.001
0.000 0.000 0.000 4.399 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.398 0.001 -0.000 8.207
0.001 0.001 8.208 0.001 0.001 15.327 0.001 0.002
0.000 0.000 0.001 8.209 -0.000 0.001 15.330 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.029 0.007 0.004 0.005 0.000 -0.000
0.192 0.026 0.010 -0.007 -0.003 0.002 -0.000 -0.000
-0.029 0.010 0.485 -0.022 -0.038 0.030 -0.001 -0.001
0.007 -0.007 -0.022 0.427 0.004 -0.001 0.028 -0.000
0.004 -0.003 -0.038 0.004 0.505 -0.001 -0.000 0.032
0.005 0.002 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.000 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.000 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -221.89170 -244.22706 -94.15400 -114.38834 -88.41090 -16.64410
Hartree 764.46254 741.30814 791.42085 -66.20544 -46.07535 -27.87942
E(xc) -296.27639 -296.34660 -295.76382 -0.60677 -0.20001 0.22045
Local -1418.62252 -1365.09237 -1576.80425 178.42398 135.85580 37.71251
n-local -20.22621 -14.62507 -17.96874 3.28166 0.05909 -2.59200
augment 11.43419 11.51616 11.42767 0.07218 0.05625 0.28555
Kinetic 1161.82460 1148.38460 1162.87870 1.15850 -0.84022 9.10563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3891928 -13.1759125 -13.0572930 1.7357787 0.4446610 0.2086266
in kB -4.3337093 -4.2646764 -4.2262826 0.5618233 0.1439244 0.0675266
external PRESSURE = -4.2748894 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.321E+01 -.681E+00 0.770E+01 -.325E+01 0.503E+00 -.773E+01 0.501E-01 0.250E+00 0.591E-01 0.616E-04 0.181E-02 0.115E-02
0.731E+01 -.196E+02 0.845E+02 -.723E+01 0.177E+02 -.777E+02 -.174E-01 0.199E+01 -.685E+01 -.126E-02 -.122E-02 0.838E-02
-.442E+01 0.407E+02 0.555E+00 0.534E+01 -.479E+02 -.314E+00 -.120E+01 0.770E+01 -.212E+00 0.942E-03 -.855E-03 0.164E-02
0.168E+02 -.176E+02 0.118E+02 -.268E+02 0.305E+02 -.178E+02 0.101E+02 -.130E+02 0.607E+01 -.120E-02 -.220E-02 -.335E-02
-.408E+01 -.305E+01 0.771E+01 0.401E+01 0.228E+01 -.866E+01 0.115E+00 0.119E+01 0.149E+01 -.376E-02 0.429E-03 0.114E-02
0.153E+02 -.157E+01 0.145E+02 -.227E+02 0.341E+01 -.295E+02 0.735E+01 -.195E+01 0.153E+02 -.134E-02 -.155E-02 0.417E-02
0.135E+02 -.175E+02 0.183E+02 -.244E+02 0.266E+02 -.284E+02 0.109E+02 -.916E+01 0.101E+02 0.367E-03 -.195E-02 0.227E-02
0.296E+01 0.230E+01 0.264E+02 -.205E+01 -.595E+01 -.424E+02 -.962E+00 0.379E+01 0.167E+02 -.120E-02 -.182E-02 -.133E-02
-.204E+02 0.755E+01 -.824E+00 0.356E+02 -.103E+02 -.828E+01 -.151E+02 0.278E+01 0.903E+01 0.348E-02 0.706E-04 -.235E-02
0.567E+01 0.203E+02 -.646E+02 -.566E+01 -.218E+02 0.696E+02 0.911E-01 0.156E+01 -.477E+01 -.243E-02 0.264E-02 -.402E-02
-.264E+02 -.543E+01 0.186E+02 0.274E+02 0.466E+01 -.190E+02 -.150E+01 0.969E+00 0.796E+00 0.110E-02 -.478E-03 -.178E-02
-.558E+01 0.353E+02 -.183E+02 0.581E+01 -.354E+02 0.182E+02 -.241E+00 0.252E+00 0.823E-01 0.861E-02 -.157E-02 -.774E-02
0.903E+01 -.903E+01 -.182E+01 -.919E+01 0.963E+01 0.275E+01 0.220E-01 -.684E+00 -.106E+01 0.197E-02 0.195E-02 -.110E-02
0.651E+00 -.165E+02 -.123E+02 -.618E+00 0.167E+02 0.118E+02 -.126E-01 -.126E+00 0.589E+00 0.159E-02 0.190E-02 -.105E-02
0.320E+02 -.428E+01 -.218E+02 -.366E+02 0.513E+01 0.245E+02 0.449E+01 -.851E+00 -.270E+01 -.952E-02 0.211E-02 0.571E-02
-.845E+00 -.220E+01 -.416E+00 0.826E+00 0.213E+01 0.439E+00 -.837E-03 0.245E-01 -.319E-02 0.155E-03 -.678E-03 -.203E-03
0.190E+01 0.233E+01 -.403E+00 -.196E+01 -.235E+01 0.408E+00 0.460E-02 0.719E-02 0.231E-01 -.963E-03 -.964E-04 -.300E-03
0.651E+00 -.309E+01 -.467E+01 -.734E+00 0.266E+01 0.424E+01 0.174E-01 -.489E-01 -.699E-01 -.777E-03 0.198E-03 0.749E-03
0.178E+02 -.185E+02 -.308E+01 -.208E+02 0.206E+02 0.406E+01 0.282E+01 -.264E+01 -.864E+00 -.414E-03 0.246E-02 0.451E-03
0.264E+01 -.625E+01 -.643E+01 -.267E+01 0.635E+01 0.578E+01 -.110E+00 0.118E+00 -.106E+00 0.225E-02 -.571E-03 -.206E-02
-.151E+01 -.445E+01 -.235E+01 0.150E+01 0.441E+01 0.235E+01 -.838E-02 0.142E-01 -.795E-02 0.112E-03 -.270E-03 -.631E-03
0.332E+01 -.815E+01 -.348E+02 -.353E+01 0.908E+01 0.389E+02 0.231E+00 -.108E+01 -.477E+01 -.699E-03 0.171E-02 0.909E-02
-.119E+02 -.941E+01 0.649E+01 0.152E+02 0.829E+01 -.753E+01 -.294E+01 0.109E+01 0.929E+00 -.148E-04 0.373E-02 0.239E-03
0.675E+01 0.117E+01 -.178E+01 -.648E+01 -.115E+01 0.175E+01 -.263E-01 -.112E-01 -.219E-01 -.102E-03 0.221E-03 -.133E-03
-.234E+02 0.195E+02 -.220E+02 0.266E+02 -.222E+02 0.250E+02 -.314E+01 0.289E+01 -.311E+01 0.305E-03 -.817E-03 0.799E-03
-.160E+02 0.437E+01 -.355E+02 0.182E+02 -.496E+01 0.399E+02 -.234E+01 0.690E+00 -.461E+01 -.844E-03 -.132E-03 -.103E-03
0.118E+02 -.220E+01 0.138E+01 -.127E+02 0.232E+01 -.101E+01 0.313E+01 -.296E+00 -.119E+01 0.376E-03 0.397E-03 -.271E-03
0.104E+01 -.529E+00 0.225E+01 -.102E+01 0.457E+00 -.219E+01 0.561E-02 -.272E-02 0.625E-02 0.512E-03 0.146E-03 0.289E-03
0.142E+01 -.212E+00 0.167E+01 -.141E+01 0.235E+00 -.166E+01 0.640E-02 0.126E-01 0.117E-01 -.562E-03 -.525E-03 0.560E-03
-.723E+00 -.219E+01 -.187E+01 0.652E+00 0.207E+01 0.183E+01 0.141E-01 0.113E-01 -.318E-01 -.878E-03 -.569E-03 0.429E-03
0.308E+01 0.354E+00 -.108E+01 -.297E+01 -.281E+00 0.102E+01 0.382E-01 0.191E-01 -.190E-01 -.595E-04 0.655E-04 0.248E-03
-.271E+01 -.104E+01 0.314E+01 0.289E+01 0.654E+00 -.279E+01 0.319E-02 -.431E-01 0.390E-01 0.176E-03 -.843E-03 0.555E-03
-.485E+00 0.670E+00 0.342E+01 0.532E+00 -.666E+00 -.340E+01 -.638E-02 0.123E-01 0.210E-01 -.587E-03 0.234E-03 -.597E-03
0.112E+01 -.249E+01 -.111E+01 -.112E+01 0.248E+01 0.111E+01 0.525E-03 -.479E-02 -.879E-02 -.179E-03 0.261E-03 -.798E-03
-.206E+01 -.325E+01 0.101E+01 0.182E+01 0.358E+01 -.130E+01 -.397E-01 0.302E-01 -.750E-01 0.104E-03 -.302E-03 0.343E-03
-.553E+01 -.409E+01 -.884E+01 0.607E+01 0.361E+01 0.924E+01 -.133E+00 -.737E-01 -.411E+00 0.641E-03 0.414E-03 -.113E-02
-.164E+02 0.168E+00 0.167E+02 0.171E+02 -.254E+00 -.171E+02 -.284E+01 0.329E+00 0.169E+01 0.819E-03 0.149E-03 -.220E-03
-.214E+02 0.291E+02 -.124E+02 0.242E+02 -.328E+02 0.141E+02 -.295E+01 0.382E+01 -.182E+01 -.145E-02 0.813E-03 -.141E-02
-----------------------------------------------------------------------------------------------
-.585E+01 0.427E+00 -.302E+02 0.604E-13 0.497E-13 0.373E-13 0.588E+01 -.432E+00 0.302E+02 -.469E-02 0.526E-02 0.764E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012250 0.074071 0.028949
20.19732 2.80419 6.55961 0.059964 0.079230 -0.067657
8.41188 2.48782 10.71493 -0.279041 0.504609 0.031699
21.91864 7.82999 1.21844 0.129991 -0.147451 0.077885
2.83047 15.70396 7.98983 0.037328 0.410460 0.532579
3.10616 12.12736 10.34634 0.019565 -0.112063 0.210736
15.08689 11.76934 9.22053 -0.024439 -0.043021 -0.034656
0.64594 9.87693 5.63153 -0.055988 0.130672 0.727110
11.65095 4.83827 3.09164 0.126582 0.000054 -0.075664
20.22142 2.35333 8.22169 0.102001 0.024101 0.138987
16.51580 5.03924 12.61061 -0.502989 0.192680 0.383895
14.84462 2.55685 0.33488 -0.003985 0.126716 -0.051024
8.81292 7.96318 12.89290 -0.137059 -0.085368 -0.135305
8.51543 10.19973 17.54571 0.022311 0.010488 0.053021
10.69095 5.01919 3.67283 -0.118446 0.007356 0.038837
10.01862 13.95117 1.05873 -0.020243 -0.050980 0.020178
6.05778 3.79332 2.14978 -0.052084 -0.017268 0.028311
3.23949 3.03204 10.38215 -0.066395 -0.470951 -0.502667
7.79963 4.46285 10.79441 -0.144989 -0.463234 0.110868
14.40791 5.87620 14.31918 -0.133215 0.224708 -0.756287
16.70549 9.50862 14.68855 -0.014128 -0.022454 -0.008528
0.59235 10.13592 6.77015 0.014602 -0.150244 -0.715302
8.40239 3.93862 10.61843 0.407326 -0.024298 -0.111255
5.20861 7.68877 13.58217 0.247470 0.015710 -0.052807
15.76805 11.14668 9.89299 0.040842 0.098443 -0.048491
3.62146 11.97961 11.36101 -0.116227 0.100033 -0.219669
11.75671 7.28615 11.84636 2.294779 -0.171521 -0.823911
15.09223 15.00388 6.81554 0.028747 -0.074185 0.064625
17.91583 8.92558 6.54835 0.012592 0.034589 0.021100
-0.05630 6.12622 9.30372 -0.057579 -0.115175 -0.069526
0.36646 9.64797 11.99660 0.149304 0.091703 -0.071950
6.86869 13.56770 8.67790 0.184792 -0.428274 0.388241
2.31491 2.14015 3.54336 0.039556 0.016936 0.038049
2.28648 12.65938 0.59478 -0.005190 -0.010228 -0.011724
8.15896 11.39571 10.49882 -0.270793 0.368540 -0.366521
12.64851 7.27373 13.00066 0.408447 -0.546955 -0.012476
12.56311 7.20197 11.42053 -2.201489 0.243165 1.347111
0.57655 6.97845 1.62351 -0.134172 0.179404 -0.106760
-----------------------------------------------------------------------------------
total drift: 0.016424 0.001101 -0.001045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.8303112759 eV
energy without entropy= -54.4080968299 energy(sigma->0) = -55.35623979
d Force =-0.2187635E+00[-0.224E+00,-0.213E+00] d Energy =-0.2184670E+00-0.297E-03
d Force =-0.3782114E+00[-0.392E+00,-0.364E+00] d Ewald =-0.3791739E+00 0.962E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.882E+00 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 26.5097
eigenvalue spectrum of G is217.7329 58.5110 26.8307 25.1410 7.8950 2.4439 1.9589 1.9589 0.5940 0.5273
0.5273 0.2827 0.2219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4432837E+00 (-0.5781313E+01)
number of electron 88.0000004 magnetization
augmentation part 1.8836547 magnetization
free energy = -0.553870213392E+02 energy without entropy= -0.540950521348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.2402724E+02 (-0.1009986E+02)
number of electron 87.9999990 magnetization
augmentation part 1.9453649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1057
0.1057
free energy = -0.794142624280E+02 energy without entropy= -0.791318224383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8219481E+01 (-0.4424792E+01)
number of electron 88.0000015 magnetization
augmentation part 1.3066837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0990
0.1261 0.0720
free energy = -0.711947813746E+02 energy without entropy= -0.709789541919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6563474E+01 (-0.1293755E+01)
number of electron 87.9999951 magnetization
augmentation part 2.2741934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0939
0.1155 0.1155 0.0506
free energy = -0.646313075827E+02 energy without entropy= -0.641673489385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4714199E+01 (-0.8188164E+00)
number of electron 88.0000009 magnetization
augmentation part 3.2392443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
0.1144 0.1144 0.0622 0.0622
free energy = -0.599171082874E+02 energy without entropy= -0.595861748287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2826854E+01 (-0.2365229E+00)
number of electron 87.9999946 magnetization
augmentation part 1.0193840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0894
0.1450 0.1450 0.0618 0.0618 0.0335
free energy = -0.570902540114E+02 energy without entropy= -0.562050718400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5279740E+00 (-0.5799815E+00)
number of electron 88.0000007 magnetization
augmentation part 1.3166054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1076
0.2212 0.2212 0.0886 0.0451 0.0451 0.0243
free energy = -0.576182280208E+02 energy without entropy= -0.567513866922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9385569E+00 (-0.7448580E+00)
number of electron 87.9999990 magnetization
augmentation part 2.7020287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1032
0.2324 0.2324 0.0867 0.0576 0.0576 0.0279 0.0279
free energy = -0.566796711633E+02 energy without entropy= -0.559597559269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9563335E+00 (-0.2518473E+00)
number of electron 87.9999995 magnetization
augmentation part 2.0980063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1014
0.2409 0.2409 0.1062 0.0664 0.0664 0.0345 0.0281 0.0281
free energy = -0.557233376850E+02 energy without entropy= -0.546459605078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3856653E-01 (-0.1862897E+00)
number of electron 88.0000014 magnetization
augmentation part 1.9982804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1000
0.2576 0.2576 0.1057 0.1057 0.0567 0.0352 0.0352 0.0259 0.0200
free energy = -0.556847711600E+02 energy without entropy= -0.546887681971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2579949E+00 (-0.7025237E-01)
number of electron 87.9999992 magnetization
augmentation part 2.1126576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1030
0.2830 0.2830 0.1146 0.1146 0.0593 0.0593 0.0397 0.0285 0.0285 0.0201
free energy = -0.554267762534E+02 energy without entropy= -0.541850693365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3658755E-01 (-0.5798164E-01)
number of electron 87.9999994 magnetization
augmentation part 2.0797753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1162
0.3514 0.3514 0.1415 0.1415 0.0757 0.0539 0.0539 0.0316 0.0316 0.0266
0.0194
free energy = -0.553901887032E+02 energy without entropy= -0.542537190273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1217599E+00 (-0.1028013E+00)
number of electron 87.9999985 magnetization
augmentation part 1.7726912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.4469 0.4469 0.1677 0.1677 0.0743 0.0743 0.0472 0.0472 0.0292 0.0292
0.0255 0.0195
free energy = -0.552684287840E+02 energy without entropy= -0.540383187236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.7246060E-01 (-0.1611250E+00)
number of electron 87.9999992 magnetization
augmentation part 1.5479663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1384
0.5127 0.5127 0.1808 0.1808 0.0825 0.0825 0.0512 0.0512 0.0393 0.0303
0.0303 0.0259 0.0195
free energy = -0.553408893812E+02 energy without entropy= -0.539772278044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4883104E+00 (-0.3871357E+00)
number of electron 87.9999998 magnetization
augmentation part 1.2687862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1282
0.4710 0.4710 0.1503 0.1503 0.1186 0.1186 0.0618 0.0618 0.0488 0.0396
0.0293 0.0293 0.0256 0.0194
free energy = -0.558291997736E+02 energy without entropy= -0.546055852121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2385074E+00 (-0.2912831E+00)
number of electron 87.9999999 magnetization
augmentation part 1.4235237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
0.4104 0.4104 0.1972 0.1972 0.1503 0.1503 0.0748 0.0748 0.0487 0.0487
0.0352 0.0297 0.0297 0.0257 0.0194
free energy = -0.555906923365E+02 energy without entropy= -0.542830823165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1612903E+00 (-0.8130453E-01)
number of electron 87.9999998 magnetization
augmentation part 1.5143396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1284
0.3612 0.3257 0.3257 0.2000 0.2000 0.2042 0.0773 0.0773 0.0498 0.0498
0.0439 0.0345 0.0297 0.0297 0.0257 0.0194
free energy = -0.554294020288E+02 energy without entropy= -0.541270279464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1642522E+00 (-0.1151275E+00)
number of electron 87.9999991 magnetization
augmentation part 1.5001440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.5761 0.2944 0.2944 0.2123 0.2123 0.1865 0.0962 0.0962 0.0602 0.0503
0.0503 0.0425 0.0194 0.0296 0.0296 0.0257 0.0335
free energy = -0.552651498508E+02 energy without entropy= -0.538720570706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3127313E-01 (-0.4157138E-01)
number of electron 87.9999990 magnetization
augmentation part 1.6777777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1437
0.6963 0.3109 0.3109 0.2189 0.2189 0.1688 0.1688 0.0772 0.0772 0.0607
0.0499 0.0499 0.0401 0.0194 0.0297 0.0297 0.0257 0.0336
free energy = -0.552338767161E+02 energy without entropy= -0.538886778353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1672514E-02 (-0.5477677E-01)
number of electron 87.9999995 magnetization
augmentation part 1.7491613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1515
0.8117 0.3211 0.3211 0.2226 0.2226 0.1973 0.1973 0.0955 0.0955 0.0631
0.0535 0.0499 0.0499 0.0401 0.0194 0.0297 0.0297 0.0257 0.0335
free energy = -0.552322042020E+02 energy without entropy= -0.538679352654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1645069E-01 (-0.2845574E-01)
number of electron 87.9999996 magnetization
augmentation part 1.8819488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1632
0.9640 0.3344 0.3344 0.2175 0.2175 0.2182 0.2182 0.1936 0.0862 0.0862
0.0647 0.0501 0.0501 0.0509 0.0194 0.0257 0.0297 0.0297 0.0399 0.0335
free energy = -0.552486548894E+02 energy without entropy= -0.539481738826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 22) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2195400E-01 (-0.2004521E-01)
number of electron 87.9999995 magnetization
augmentation part 1.8603660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
1.2101 0.3692 0.3692 0.3007 0.2173 0.2173 0.2179 0.2179 0.0977 0.0896
0.0703 0.0627 0.0501 0.0501 0.0493 0.0194 0.0257 0.0297 0.0297 0.0398
0.0335
free energy = -0.552706088902E+02 energy without entropy= -0.539293097121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3108638E-01 (-0.2761972E-01)
number of electron 87.9999995 magnetization
augmentation part 1.9842164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1852
1.3975 0.3687 0.3687 0.2189 0.2189 0.2920 0.2389 0.2389 0.1226 0.0834
0.0834 0.0646 0.0500 0.0500 0.0524 0.0475 0.0194 0.0257 0.0297 0.0297
0.0398 0.0335
free energy = -0.553016952752E+02 energy without entropy= -0.540479925380E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1761930E-01 (-0.8249847E-02)
number of electron 87.9999993 magnetization
augmentation part 2.0039949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1880
1.4465 0.3924 0.3924 0.2203 0.2203 0.2557 0.2557 0.2405 0.1673 0.1227
0.0841 0.0841 0.0649 0.0501 0.0501 0.0524 0.0478 0.0194 0.0257 0.0297
0.0297 0.0398 0.0335
free energy = -0.552840759726E+02 energy without entropy= -0.540090519403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2102306E-02 (-0.3562171E-02)
number of electron 87.9999993 magnetization
augmentation part 2.0347465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2033
1.5937 0.5046 0.5046 0.2785 0.2785 0.2223 0.2223 0.2317 0.1996 0.1544
0.0861 0.0861 0.0762 0.0634 0.0500 0.0500 0.0194 0.0257 0.0297 0.0297
0.0520 0.0473 0.0398 0.0335
free energy = -0.552861782790E+02 energy without entropy= -0.540410455975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1106722E-01 (-0.5680560E-02)
number of electron 87.9999995 magnetization
augmentation part 2.0395852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
1.6775 0.5514 0.5514 0.2834 0.2834 0.2227 0.2227 0.2078 0.1965 0.1965
0.1007 0.0813 0.0813 0.0631 0.0194 0.0257 0.0297 0.0297 0.0500 0.0500
0.0537 0.0335 0.0398 0.0476 0.0476
free energy = -0.552972454975E+02 energy without entropy= -0.540585666387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 27) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1532588E-01 (-0.1977477E-02)
number of electron 87.9999995 magnetization
augmentation part 2.0274717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2014
1.6797 0.5615 0.5615 0.2862 0.2862 0.2230 0.2230 0.2076 0.2076 0.1900
0.1070 0.0808 0.0808 0.0194 0.0257 0.0297 0.0297 0.0335 0.0609 0.0505
0.0505 0.0537 0.0512 0.0512 0.0398 0.0451
free energy = -0.552819196183E+02 energy without entropy= -0.540374787001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1863930E-02 ( 0.5014686E-03)
number of electron 87.9999995 magnetization
augmentation part 2.0281568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
1.6910 0.5615 0.5615 0.2907 0.2907 0.2232 0.2232 0.2094 0.2094 0.1959
0.1040 0.0940 0.0940 0.0808 0.0808 0.0631 0.0194 0.0257 0.0297 0.0297
0.0500 0.0500 0.0335 0.0531 0.0398 0.0472 0.0472
free energy = -0.552837835482E+02 energy without entropy= -0.540310676740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4137120E-03 ( 0.7524951E-03)
number of electron 87.9999995 magnetization
augmentation part 2.0264800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2051
1.7377 0.4918 0.4918 0.3238 0.3238 0.2821 0.2555 0.2555 0.2214 0.2214
0.1666 0.1666 0.0942 0.0820 0.0820 0.0634 0.0194 0.0257 0.0297 0.0297
0.0577 0.0500 0.0500 0.0335 0.0398 0.0525 0.0478 0.0462
free energy = -0.552833698362E+02 energy without entropy= -0.540234886542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5028405E-02 (-0.9931913E-04)
number of electron 87.9999995 magnetization
augmentation part 2.0394116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2054
1.7584 0.4676 0.4676 0.3795 0.3795 0.2963 0.2767 0.2767 0.2211 0.2211
0.1834 0.1576 0.0990 0.0817 0.0817 0.0194 0.0257 0.0297 0.0297 0.0612
0.0612 0.0614 0.0335 0.0500 0.0500 0.0533 0.0398 0.0467 0.0467
free energy = -0.552783414313E+02 energy without entropy= -0.540193839865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1018271E-01 ( 0.6920539E-03)
number of electron 87.9999996 magnetization
augmentation part 2.0422663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1993
1.7608 0.4635 0.4635 0.3789 0.3789 0.3083 0.2737 0.2737 0.2212 0.2212
0.1792 0.1582 0.0979 0.0264 0.0818 0.0818 0.0194 0.0257 0.0297 0.0297
0.0617 0.0617 0.0610 0.0335 0.0500 0.0500 0.0532 0.0398 0.0468 0.0468
free energy = -0.552681587183E+02 energy without entropy= -0.540046033023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2035418E-02 ( 0.8886403E-03)
number of electron 87.9999996 magnetization
augmentation part 2.0408070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2053
1.7773 0.4684 0.4684 0.4102 0.4102 0.2988 0.2823 0.2823 0.2215 0.2215
0.2092 0.1821 0.1681 0.1083 0.0840 0.0840 0.0732 0.0732 0.0194 0.0257
0.0297 0.0297 0.0628 0.0335 0.0500 0.0500 0.0398 0.0543 0.0524 0.0473
0.0464
free energy = -0.552661233005E+02 energy without entropy= -0.539967982519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5330187E-02 ( 0.4406494E-03)
number of electron 87.9999996 magnetization
augmentation part 2.0461739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2079
1.7857 0.4599 0.4599 0.3775 0.3775 0.3648 0.2963 0.2963 0.2221 0.2221
0.2528 0.2528 0.1630 0.1630 0.1014 0.0840 0.0840 0.0799 0.0194 0.0257
0.0297 0.0297 0.0675 0.0636 0.0335 0.0500 0.0500 0.0398 0.0549 0.0528
0.0471 0.0466
free energy = -0.552714534876E+02 energy without entropy= -0.540060903168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5010235E-02 (-0.2092497E-04)
number of electron 87.9999996 magnetization
augmentation part 2.0323487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
1.8347 0.7012 0.7012 0.5141 0.5141 0.4608 0.3442 0.3442 0.2218 0.2218
0.2529 0.2529 0.1768 0.1768 0.1338 0.0853 0.0841 0.0841 0.0194 0.0257
0.0297 0.0297 0.0682 0.0335 0.0636 0.0616 0.0500 0.0500 0.0398 0.0550
0.0529 0.0470 0.0467
free energy = -0.552664432525E+02 energy without entropy= -0.539884117725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1478243E-01 (-0.6435860E-03)
number of electron 87.9999995 magnetization
augmentation part 2.0000657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
1.8673 0.7744 0.7744 0.5724 0.5724 0.4578 0.3409 0.3409 0.2218 0.2218
0.2577 0.2577 0.1844 0.1844 0.1326 0.1326 0.0882 0.0833 0.0833 0.0194
0.0257 0.0297 0.0297 0.0675 0.0335 0.0643 0.0622 0.0500 0.0500 0.0398
0.0549 0.0529 0.0470 0.0467
free energy = -0.552516608184E+02 energy without entropy= -0.539393659179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5064811E-02 (-0.1080665E-02)
number of electron 87.9999995 magnetization
augmentation part 1.9900398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
1.9318 0.8549 0.8549 0.6173 0.6173 0.4059 0.4059 0.3330 0.3330 0.2218
0.2218 0.2456 0.2456 0.1731 0.1731 0.1378 0.0876 0.0834 0.0834 0.0194
0.0257 0.0297 0.0297 0.0335 0.0398 0.0500 0.0500 0.0664 0.0664 0.0617
0.0617 0.0550 0.0529 0.0470 0.0467
free energy = -0.552465960075E+02 energy without entropy= -0.539077092565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 37) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3070972E-02 (-0.3381965E-02)
number of electron 87.9999997 magnetization
augmentation part 1.9522962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
2.0234 0.8612 0.8612 0.6353 0.6353 0.4966 0.4966 0.3351 0.3351 0.2218
0.2218 0.2469 0.2469 0.1758 0.1758 0.1303 0.1303 0.0860 0.0839 0.0839
0.0194 0.0257 0.0297 0.0297 0.0335 0.0398 0.0500 0.0500 0.0683 0.0631
0.0631 0.0614 0.0550 0.0529 0.0470 0.0467
free energy = -0.552435250359E+02 energy without entropy= -0.538499105473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6141421E-02 (-0.1100817E-02)
number of electron 87.9999998 magnetization
augmentation part 1.9111779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2619
2.0853 0.8121 0.8121 0.7663 0.6470 0.6470 0.3440 0.3440 0.2218 0.2218
0.2952 0.2896 0.2896 0.2420 0.2420 0.1743 0.1440 0.1263 0.0867 0.0837
0.0837 0.0194 0.0257 0.0297 0.0297 0.0335 0.0679 0.0398 0.0500 0.0500
0.0639 0.0615 0.0600 0.0550 0.0529 0.0470 0.0467
free energy = -0.552496664571E+02 energy without entropy= -0.538264597088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4659315E-03 (-0.1451941E-02)
number of electron 87.9999996 magnetization
augmentation part 1.8786898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2642
2.1283 0.8869 0.8037 0.8037 0.6501 0.6501 0.4032 0.4032 0.3394 0.3394
0.2218 0.2218 0.2439 0.2439 0.1951 0.1923 0.1407 0.1287 0.0865 0.0838
0.0838 0.0194 0.0257 0.0297 0.0297 0.0335 0.0398 0.0500 0.0500 0.0680
0.0467 0.0470 0.0638 0.0616 0.0616 0.0529 0.0551 0.0561
free energy = -0.552492005256E+02 energy without entropy= -0.538092108712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 40) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4410995E-03 (-0.9192990E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8742906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
2.2776 0.8578 0.8481 0.8481 0.6468 0.6468 0.5499 0.5499 0.3342 0.3342
0.2218 0.2218 0.2474 0.2474 0.2129 0.2129 0.1660 0.1413 0.1273 0.0867
0.0836 0.0836 0.0194 0.0257 0.0297 0.0297 0.0335 0.0398 0.0678 0.0500
0.0500 0.0467 0.0470 0.0640 0.0621 0.0595 0.0529 0.0550 0.0555
free energy = -0.552496416250E+02 energy without entropy= -0.538165438709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 41) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8277648E-04 (-0.3697832E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9114488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
2.3084 0.9296 0.8816 0.8816 0.6407 0.6407 0.5480 0.5480 0.3338 0.3338
0.2218 0.2218 0.2568 0.2568 0.2375 0.2375 0.2022 0.1837 0.1398 0.1266
0.0867 0.0837 0.0837 0.0194 0.0257 0.0297 0.0297 0.0335 0.0398 0.0679
0.0500 0.0500 0.0467 0.0470 0.0640 0.0613 0.0607 0.0529 0.0550 0.0552
free energy = -0.552495588486E+02 energy without entropy= -0.538377573384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5294899E-03 (-0.1451134E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9011252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
2.3144 0.9180 0.8901 0.8901 0.6369 0.6369 0.5329 0.5329 0.3290 0.3290
0.2218 0.2218 0.2914 0.2914 0.2429 0.2429 0.2001 0.2001 0.1569 0.1412
0.1268 0.0867 0.0837 0.0837 0.0194 0.0257 0.0297 0.0297 0.0335 0.0398
0.0679 0.0500 0.0500 0.0470 0.0467 0.0640 0.0616 0.0602 0.0529 0.0550
0.0553
free energy = -0.552500883385E+02 energy without entropy= -0.538339529347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 43) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4952597E-03 (-0.3635181E-04)
number of electron 87.9999996 magnetization
augmentation part 1.9002577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2846
2.3307 0.9373 0.9373 0.8467 0.6392 0.6392 0.5677 0.5677 0.3200 0.3370
0.3370 0.3266 0.3266 0.2218 0.2218 0.2456 0.2456 0.2116 0.2116 0.1718
0.1403 0.1267 0.0867 0.0837 0.0837 0.0194 0.0257 0.0297 0.0297 0.0335
0.0398 0.0679 0.0500 0.0500 0.0470 0.0467 0.0640 0.0616 0.0603 0.0529
0.0550 0.0552
free energy = -0.552495930788E+02 energy without entropy= -0.538332154830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 44) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7761538E-04 (-0.1845824E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8976314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
2.3284 0.9138 0.9138 0.8671 0.6387 0.6387 0.5622 0.5622 0.4305 0.4305
0.3363 0.3363 0.3348 0.3348 0.2218 0.2218 0.2468 0.2468 0.2227 0.2227
0.1741 0.1402 0.1267 0.0867 0.0837 0.0837 0.0194 0.0257 0.0297 0.0297
0.0335 0.0398 0.0679 0.0500 0.0500 0.0470 0.0467 0.0640 0.0616 0.0603
0.0529 0.0550 0.0552
free energy = -0.552496706942E+02 energy without entropy= -0.538324366950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 45) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.7765921E-03 (-0.1118408E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8891837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.2861 1.0905 1.0905 0.9693 0.8695 0.8695 0.6267 0.6267 0.6008 0.6008
0.3370 0.3370 0.3688 0.3688 0.2218 0.2218 0.2471 0.2471 0.2545 0.2545
0.2171 0.1748 0.1402 0.1267 0.0867 0.0837 0.0837 0.0194 0.0257 0.0297
0.0297 0.0335 0.0398 0.0679 0.0500 0.0500 0.0470 0.0467 0.0640 0.0616
0.0603 0.0529 0.0550 0.0552
free energy = -0.552488941021E+02 energy without entropy= -0.538256047831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1259365E-02 (-0.7771208E-03)
number of electron 87.9999997 magnetization
augmentation part 1.8806579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.2335 1.4626 1.4626 1.0151 1.0151 0.6985 0.6985 0.4661 0.4661 0.4851
0.4301 0.4301 0.3842 0.2938 0.2182 0.2182 0.2104 0.1283 0.1045 0.0786
0.0786 0.0808 0.0104 0.0122 0.0143 0.0195 0.0245 0.0319 0.0674 0.0375
0.0417 0.0417 0.0482 0.0482 0.0507 0.0593 0.0593 0.0544 0.0556 0.0556
free energy = -0.552501534672E+02 energy without entropy= -0.538178102518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7890925E-03 (-0.1718959E-03)
number of electron 87.9999997 magnetization
augmentation part 1.9016619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3689
2.2417 1.6967 1.6967 1.1522 1.1522 0.6990 0.6990 0.7920 0.7920 0.6382
0.4379 0.4379 0.3463 0.3463 0.2430 0.2241 0.2241 0.1514 0.1267 0.0801
0.0801 0.0820 0.0508 0.0508 0.0118 0.0109 0.0148 0.0201 0.0255 0.0315
0.0675 0.0376 0.0419 0.0443 0.0459 0.0596 0.0596 0.0510 0.0519 0.0558
0.0558
free energy = -0.552493643747E+02 energy without entropy= -0.538304578796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 48) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1195075E-03 (-0.2775775E-03)
number of electron 87.9999997 magnetization
augmentation part 1.9058061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
2.3239 1.9919 1.9919 1.0151 1.0151 0.8524 0.8524 0.7053 0.7053 0.8089
0.4634 0.4634 0.3656 0.3226 0.3226 0.2799 0.2221 0.2221 0.1749 0.1272
0.0910 0.0107 0.0119 0.0145 0.0227 0.0255 0.0555 0.0555 0.0753 0.0679
0.0679 0.0321 0.0391 0.0391 0.0424 0.0603 0.0603 0.0503 0.0526 0.0526
0.0566 0.0554
free energy = -0.552492448671E+02 energy without entropy= -0.538393156569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3342481E-04 (-0.2549921E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9047539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
2.4521 2.1158 2.1158 1.1421 0.9538 0.9538 0.7116 0.7116 0.7492 0.7492
0.6387 0.5358 0.4082 0.4082 0.4159 0.3330 0.2749 0.2228 0.2228 0.1727
0.1272 0.0861 0.0097 0.0121 0.0144 0.0755 0.0755 0.0223 0.0255 0.0569
0.0569 0.0318 0.0394 0.0394 0.0426 0.0633 0.0607 0.0474 0.0581 0.0514
0.0514 0.0557 0.0544
free energy = -0.552492114423E+02 energy without entropy= -0.538425397142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 50) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7194373E-03 (-0.3646495E-03)
number of electron 87.9999997 magnetization
augmentation part 1.9040458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4149
2.4454 2.1018 2.1018 1.1218 1.0209 1.0209 0.7017 0.7017 0.8018 0.8018
0.7822 0.6461 0.4399 0.4399 0.3777 0.3777 0.3303 0.2779 0.2188 0.2188
0.1745 0.1271 0.0099 0.0139 0.0134 0.0840 0.0233 0.0233 0.0764 0.0764
0.0318 0.0399 0.0426 0.0426 0.0488 0.0488 0.0662 0.0474 0.0579 0.0579
0.0589 0.0521 0.0521 0.0558
free energy = -0.552499308796E+02 energy without entropy= -0.538365828523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 51) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4807617E-03 (-0.4485938E-04)
number of electron 87.9999997 magnetization
augmentation part 1.9059965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
2.3375 1.4275 1.4275 0.9544 0.9544 0.6912 0.6912 0.6949 0.6949 0.4778
0.3792 0.3485 0.3485 0.3176 0.2274 0.2274 0.2445 0.1828 0.1289 0.0965
0.0965 0.0848 0.0120 0.0143 0.0143 0.0188 0.0411 0.0411 0.0301 0.0308
0.0378 0.0378 0.0655 0.0606 0.0606 0.0471 0.0511 0.0511 0.0578 0.0556
free energy = -0.552504116413E+02 energy without entropy= -0.538397817634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 52) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2383350E-04 (-0.1599729E-04)
number of electron 87.9999997 magnetization
augmentation part 1.9063220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
2.3208 1.4277 1.4277 1.3066 0.9118 0.9118 0.8935 0.8935 0.6006 0.6006
0.4554 0.3395 0.3117 0.3117 0.2353 0.2353 0.2607 0.2417 0.1284 0.1074
0.1074 0.0788 0.0788 0.0121 0.0141 0.0141 0.0146 0.0497 0.0497 0.0304
0.0304 0.0346 0.0660 0.0426 0.0594 0.0554 0.0554 0.0555 0.0480 0.0480
0.0510
free energy = -0.552503878078E+02 energy without entropy= -0.538397398091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 53) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2390016E-04 (-0.1170967E-04)
number of electron 87.9999997 magnetization
augmentation part 1.9030864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
2.6620 1.3868 1.3868 1.3039 0.8549 0.8549 0.8911 0.6545 0.6545 0.5832
0.5832 0.4133 0.3411 0.2776 0.2776 0.2331 0.2331 0.2612 0.2200 0.1291
0.1264 0.0117 0.0132 0.0132 0.0151 0.0795 0.0795 0.0686 0.0686 0.0329
0.0329 0.0329 0.0364 0.0458 0.0458 0.0684 0.0472 0.0596 0.0508 0.0517
0.0557 0.0567
free energy = -0.552504117080E+02 energy without entropy= -0.538390566511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 54) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4646292E-04 (-0.1558800E-05)
number of electron 87.9999997 magnetization
augmentation part 1.9033478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
2.7109 1.5692 1.3833 1.3833 0.9020 0.9020 0.7241 0.7241 0.7023 0.7023
0.5394 0.5394 0.3897 0.3267 0.2784 0.2784 0.2698 0.2340 0.1473 0.1473
0.1681 0.1270 0.1010 0.0122 0.0139 0.0151 0.0151 0.0766 0.0766 0.0306
0.0336 0.0336 0.0494 0.0494 0.0682 0.0388 0.0438 0.0609 0.0472 0.0512
0.0512 0.0575 0.0555
free energy = -0.552504581709E+02 energy without entropy= -0.538386848687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3205375E-04 (-0.3767457E-05)
number of electron 87.9999997 magnetization
augmentation part 1.9035455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
2.7869 1.8158 1.4196 1.4196 0.9829 0.9829 0.8759 0.8759 0.7420 0.7420
0.5336 0.4528 0.4528 0.2924 0.2924 0.3586 0.3326 0.2042 0.2042 0.2355
0.2179 0.2179 0.1258 0.0808 0.0808 0.0128 0.0128 0.0158 0.0145 0.0679
0.0561 0.0561 0.0296 0.0296 0.0366 0.0366 0.0446 0.0446 0.0593 0.0562
0.0555 0.0519 0.0509 0.0468
free energy = -0.552504902247E+02 energy without entropy= -0.538397690551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 56) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.5360185E-04 (-0.8783941E-05)
number of electron 87.9999997 magnetization
augmentation part 1.9041164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.7461 1.5407 0.9838 0.9838 0.7984 0.7984 0.4154 0.4154 0.5292 0.5292
0.4412 0.4412 0.4159 0.3734 0.3734 0.2984 0.2497 0.1290 0.0920 0.0920
0.0921 0.0754 0.0119 0.0145 0.0145 0.0150 0.0231 0.0514 0.0514 0.0319
0.0666 0.0363 0.0625 0.0404 0.0451 0.0451 0.0518 0.0518 0.0557 0.0557
free energy = -0.552505438265E+02 energy without entropy= -0.538409030396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 57) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4299552E-05 (-0.7554154E-05)
number of electron 87.9999997 magnetization
augmentation part 1.9041164 magnetization
free energy = -0.552505481261E+02 energy without entropy= -0.538398206531E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0927 2 -94.3692 3 -62.5981 4 -62.1171 5 -62.9524
6 -62.0407 7 -62.0799 8 -62.0232 9 -62.1096 10 -60.0940
11 -80.0951 12 -80.0578 13 -79.8806 14 -79.9618 15 -43.3452
16 -41.8294 17 -41.4969 18 -41.3885 19 -44.0611 20 -42.0105
21 -41.6906 22 -43.2314 23 -44.0224 24 -41.7532 25 -43.3078
26 -43.2922 27 -43.6484 28 -41.6635 29 -41.4577 30 -41.6484
31 -41.5002 32 -41.6480 33 -41.4838 34 -41.5821 35 -41.7726
36 -43.5678 37 -43.6909 38 -43.2826
E-fermi : -5.7906 XC(G=0): -2.0788 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7083 2.00000
2 -20.6780 2.00000
3 -20.6510 2.00000
4 -20.6276 2.00000
5 -16.3381 2.00000
6 -16.3104 2.00000
7 -16.2988 2.00000
8 -16.2808 2.00000
9 -16.2483 2.00000
10 -15.7733 2.00000
11 -15.4662 2.00000
12 -14.2246 2.00000
13 -12.7270 2.00000
14 -12.5326 2.00000
15 -11.3373 2.00000
16 -9.1723 2.00000
17 -8.0942 2.00000
18 -8.0672 2.00000
19 -8.0619 2.00000
20 -8.0590 2.00000
21 -8.0573 2.00000
22 -6.3547 2.00049
23 -6.1477 2.02999
24 -5.9983 2.05741
25 -5.9721 2.02536
26 -5.9245 1.89762
27 -5.9200 1.87995
28 -5.9085 1.83075
29 -5.8838 1.70211
30 -5.8770 1.66117
31 -5.8726 1.63367
32 -5.8621 1.56464
33 -5.8591 1.54390
34 -5.8562 1.52345
35 -5.8507 1.48445
36 -5.8437 1.43288
37 -5.8411 1.41268
38 -5.8379 1.38832
39 -5.8351 1.36669
40 -5.8223 1.26523
41 -5.8075 1.14300
42 -5.8011 1.08947
43 -5.7900 0.99562
44 -5.7882 0.97986
45 -5.7854 0.95660
46 -5.7809 0.91848
47 -5.7774 0.88864
48 -5.7628 0.76775
49 -5.7559 0.71177
50 -5.7422 0.60381
51 -5.7367 0.56183
52 -5.7343 0.54405
53 -5.7277 0.49599
54 -5.7206 0.44618
55 -5.7168 0.42064
56 -5.7152 0.40962
57 -5.7132 0.39647
58 -5.7102 0.37686
59 -5.7091 0.36965
60 -5.7036 0.33550
61 -5.6933 0.27510
62 -5.6915 0.26478
63 -5.6781 0.19534
64 -5.6639 0.13128
65 -5.6482 0.07230
66 -5.5895 -0.05134
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.986 27.893 0.000 0.000 0.000 0.001 0.000 0.000
27.893 38.935 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.398 0.000 0.001 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.209 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.207
0.001 0.001 8.207 0.001 0.001 15.326 0.002 0.002
0.000 0.000 0.001 8.209 -0.000 0.002 15.329 -0.000
0.000 0.000 0.001 -0.000 8.207 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.029 0.007 0.005 0.005 0.001 -0.001
0.192 0.026 0.010 -0.008 -0.003 0.002 -0.000 -0.000
-0.029 0.010 0.484 -0.028 -0.038 0.030 -0.001 -0.001
0.007 -0.008 -0.028 0.431 0.005 -0.001 0.028 -0.000
0.005 -0.003 -0.038 0.005 0.505 -0.001 -0.000 0.032
0.005 0.002 0.030 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -227.97808 -240.84495 -93.62886 -119.08350 -94.05942 -18.85325
Hartree 761.95797 742.68573 790.68995 -68.93408 -47.43801 -30.47371
E(xc) -296.16999 -296.19247 -295.62101 -0.62238 -0.21789 0.21259
Local -1411.67599 -1368.50296 -1576.29208 185.98541 143.33772 43.20920
n-local -19.73393 -14.39418 -17.99754 3.43774 0.18486 -2.74608
augment 11.46410 11.47820 11.40935 0.05633 0.07099 0.27319
Kinetic 1161.97216 1146.87527 1163.25891 1.01165 -1.67437 9.23742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2574560 -12.9890657 -12.2749735 1.8511603 0.2038761 0.8593509
in kB -4.6147420 -4.2041993 -3.9730675 0.5991691 0.0659890 0.2781480
external PRESSURE = -4.2640029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.317E+01 -.603E+00 0.774E+01 -.322E+01 0.429E+00 -.779E+01 0.514E-01 0.250E+00 0.906E-01 0.800E-02 -.219E-02 0.162E-02
0.706E+01 -.227E+02 0.856E+02 -.703E+01 0.204E+02 -.785E+02 0.451E-01 0.244E+01 -.744E+01 -.199E-02 0.735E-03 -.917E-02
-.558E+01 0.388E+02 0.989E+00 0.650E+01 -.445E+02 -.808E+00 -.114E+01 0.613E+01 -.163E+00 0.438E-02 0.417E-02 0.294E-02
0.169E+02 -.175E+02 0.117E+02 -.269E+02 0.304E+02 -.178E+02 0.101E+02 -.130E+02 0.612E+01 0.240E-02 -.452E-02 -.259E-03
-.437E+01 -.316E+01 0.779E+01 0.431E+01 0.248E+01 -.859E+01 0.798E-01 0.103E+01 0.126E+01 0.802E-02 0.378E-02 -.423E-03
0.150E+02 -.264E+01 0.147E+02 -.223E+02 0.509E+01 -.300E+02 0.717E+01 -.254E+01 0.152E+02 0.928E-02 0.295E-02 0.153E-02
0.131E+02 -.175E+02 0.182E+02 -.240E+02 0.268E+02 -.282E+02 0.108E+02 -.930E+01 0.100E+02 -.126E-01 0.108E-02 0.238E-02
0.279E+01 0.165E+01 0.276E+02 -.171E+01 -.469E+01 -.441E+02 -.113E+01 0.307E+01 0.169E+02 0.758E-02 0.201E-03 -.537E-02
-.198E+02 0.748E+01 -.111E+01 0.348E+02 -.102E+02 -.788E+01 -.151E+02 0.281E+01 0.905E+01 -.443E-02 0.337E-03 -.152E-02
0.622E+01 0.226E+02 -.654E+02 -.625E+01 -.243E+02 0.702E+02 0.148E+00 0.163E+01 -.439E+01 -.216E-02 -.216E-02 0.517E-02
-.257E+02 -.572E+01 0.186E+02 0.267E+02 0.494E+01 -.189E+02 -.146E+01 0.963E+00 0.749E+00 -.217E-01 0.244E-02 0.261E-02
-.550E+01 0.353E+02 -.184E+02 0.578E+01 -.354E+02 0.183E+02 -.272E+00 0.337E+00 0.715E-01 -.156E-01 0.410E-02 -.144E-02
0.905E+01 -.865E+01 -.179E+01 -.941E+01 0.928E+01 0.278E+01 0.264E+00 -.715E+00 -.115E+01 0.897E-02 -.512E-02 -.143E-02
0.706E+00 -.164E+02 -.126E+02 -.687E+00 0.166E+02 0.121E+02 -.246E-02 -.128E+00 0.581E+00 0.105E-01 -.796E-04 -.225E-02
0.315E+02 -.431E+01 -.216E+02 -.358E+02 0.511E+01 0.241E+02 0.435E+01 -.837E+00 -.263E+01 0.312E-02 -.554E-03 -.243E-02
-.870E+00 -.217E+01 -.473E+00 0.850E+00 0.209E+01 0.496E+00 -.387E-03 0.244E-01 -.336E-02 0.236E-03 0.273E-03 -.285E-03
0.189E+01 0.232E+01 -.394E+00 -.195E+01 -.234E+01 0.399E+00 0.485E-02 0.720E-02 0.228E-01 0.153E-02 -.121E-03 -.489E-03
0.571E+00 -.281E+01 -.438E+01 -.649E+00 0.245E+01 0.401E+01 0.200E-01 -.407E-01 -.599E-01 0.280E-02 -.162E-03 0.866E-03
0.155E+02 -.190E+02 -.228E+01 -.179E+02 0.215E+02 0.307E+01 0.243E+01 -.307E+01 -.735E+00 0.280E-02 -.284E-02 0.387E-03
0.252E+01 -.654E+01 -.622E+01 -.245E+01 0.655E+01 0.564E+01 -.927E-01 0.105E+00 -.953E-01 -.279E-02 0.375E-03 -.109E-02
-.148E+01 -.441E+01 -.234E+01 0.148E+01 0.437E+01 0.234E+01 -.103E-01 0.134E-01 -.871E-02 -.305E-02 -.480E-03 -.422E-03
0.373E+01 -.662E+01 -.358E+02 -.402E+01 0.748E+01 0.405E+02 0.292E+00 -.916E+00 -.503E+01 0.110E-02 0.230E-02 0.106E-01
-.848E+01 -.592E+01 0.527E+01 0.111E+02 0.427E+01 -.608E+01 -.247E+01 0.179E+01 0.757E+00 0.215E-02 -.572E-02 0.724E-03
0.668E+01 0.124E+01 -.174E+01 -.642E+01 -.121E+01 0.171E+01 -.275E-01 -.114E-01 -.218E-01 0.341E-02 -.911E-03 0.438E-04
-.231E+02 0.198E+02 -.218E+02 0.262E+02 -.226E+02 0.248E+02 -.307E+01 0.292E+01 -.307E+01 -.348E-02 0.864E-04 0.785E-03
-.156E+02 0.580E+01 -.358E+02 0.180E+02 -.662E+01 0.406E+02 -.232E+01 0.906E+00 -.474E+01 0.455E-02 0.164E-03 0.425E-02
0.101E+02 -.254E+01 0.215E+01 -.982E+01 0.253E+01 -.226E+01 0.262E+01 -.355E+00 -.887E+00 -.562E-03 -.389E-03 0.867E-03
0.103E+01 -.633E+00 0.235E+01 -.100E+01 0.555E+00 -.229E+01 0.515E-02 -.316E-02 0.676E-02 -.265E-02 0.377E-03 0.151E-04
0.142E+01 -.199E+00 0.168E+01 -.141E+01 0.222E+00 -.167E+01 0.594E-02 0.122E-01 0.120E-01 -.285E-02 -.273E-03 0.155E-03
-.832E+00 -.246E+01 -.193E+01 0.751E+00 0.230E+01 0.188E+01 0.128E-01 0.896E-02 -.338E-01 0.103E-02 -.104E-02 0.408E-03
0.307E+01 0.346E+00 -.101E+01 -.297E+01 -.275E+00 0.966E+00 0.379E-01 0.188E-01 -.189E-01 0.613E-03 -.596E-04 0.912E-03
-.281E+01 -.834E+00 0.308E+01 0.293E+01 0.522E+00 -.278E+01 -.254E-02 -.312E-01 0.320E-01 0.257E-02 0.608E-03 0.581E-03
-.500E+00 0.615E+00 0.347E+01 0.543E+00 -.612E+00 -.344E+01 -.632E-02 0.121E-01 0.212E-01 0.194E-02 0.293E-03 -.106E-02
0.114E+01 -.249E+01 -.113E+01 -.115E+01 0.249E+01 0.113E+01 0.719E-03 -.459E-02 -.979E-02 0.187E-02 0.132E-02 0.128E-03
-.188E+01 -.362E+01 0.128E+01 0.169E+01 0.387E+01 -.151E+01 -.321E-01 0.205E-01 -.684E-01 0.197E-02 -.951E-03 0.673E-03
-.644E+01 -.406E+01 -.918E+01 0.680E+01 0.367E+01 0.945E+01 -.240E+00 -.685E-01 -.531E+00 -.164E-02 -.600E-03 -.465E-03
-.148E+02 0.958E+00 0.163E+02 0.144E+02 -.903E+00 -.160E+02 -.225E+01 0.395E+00 0.145E+01 -.200E-02 -.267E-03 0.140E-02
-.214E+02 0.291E+02 -.125E+02 0.242E+02 -.327E+02 0.142E+02 -.295E+01 0.381E+01 -.183E+01 0.138E-02 -.154E-02 -.259E-03
-----------------------------------------------------------------------------------------------
-.600E+01 0.231E+01 -.295E+02 0.107E-13 -.284E-13 -.604E-13 0.600E+01 -.231E+01 0.295E+02 0.147E-01 -.438E-02 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012622 0.074069 0.038684
20.22653 2.83381 6.58668 0.073480 0.189247 -0.356742
8.45149 2.42679 10.70573 -0.222347 0.389086 0.020637
21.91822 7.82892 1.21601 0.139171 -0.159752 0.083635
2.79974 15.64895 7.94733 0.024365 0.353991 0.455528
3.12879 12.14122 10.37104 -0.089416 -0.086022 -0.017182
15.08623 11.78720 9.21460 0.005801 -0.080502 0.003080
0.65637 9.92883 5.64429 -0.041300 0.028897 0.344303
11.65320 4.83586 3.08974 -0.102247 0.042595 0.061786
20.24128 2.33726 8.22106 0.108594 -0.065664 0.443988
16.53032 5.02739 12.59093 -0.489324 0.186734 0.381089
14.84645 2.56529 0.32565 -0.012056 0.155819 -0.053508
8.83067 7.97376 12.88635 -0.084935 -0.087902 -0.159435
8.48719 10.19888 17.51706 0.026000 0.008243 0.049328
10.68560 5.02121 3.67849 0.111523 -0.036906 -0.099768
10.02372 13.96100 1.05556 -0.020049 -0.049468 0.019134
6.06153 3.79444 2.14825 -0.050861 -0.016771 0.027665
3.20119 3.09228 10.39158 -0.055641 -0.401853 -0.424175
7.82505 4.53585 10.78006 0.033924 -0.500586 0.052666
14.41911 5.84773 14.39379 -0.022663 0.113143 -0.676830
16.70622 9.50934 14.68864 -0.015265 -0.023262 -0.008576
0.59209 10.13485 6.77582 0.000113 -0.048444 -0.337228
8.33753 3.91605 10.63489 0.169871 0.131882 -0.049022
5.20645 7.69501 13.58343 0.234505 0.014841 -0.050811
15.76092 11.15157 9.88634 0.008878 0.143393 -0.091664
3.62441 11.95316 11.37784 0.001189 0.076862 -0.002117
11.71560 7.31433 11.87494 2.923307 -0.363123 -0.998486
15.09234 14.98213 6.83191 0.030643 -0.081117 0.070151
17.91583 8.92328 6.54688 0.011397 0.034258 0.020961
-0.04644 6.06113 9.27771 -0.067426 -0.145717 -0.084072
0.35752 9.64736 12.00647 0.144961 0.090156 -0.063286
6.85096 13.61396 8.64330 0.127534 -0.342704 0.327411
2.31146 2.13815 3.54184 0.038828 0.014632 0.041807
2.29289 12.65779 0.58447 -0.005197 -0.010333 -0.012853
8.18951 11.34135 10.54759 -0.221822 0.275166 -0.297877
12.62224 7.30930 12.96168 0.120370 -0.462349 -0.261852
12.58272 7.17719 11.38543 -2.704244 0.449119 1.717441
0.57665 6.97867 1.62467 -0.142282 0.190343 -0.113808
-----------------------------------------------------------------------------------
total drift: 0.017281 0.003006 0.002199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.2505481261 eV
energy without entropy= -53.8398206531 energy(sigma->0) = -54.78030564
d Force =-0.5770469E+00[-0.574E+00,-0.581E+00] d Energy =-0.5797631E+00 0.272E-02
d Force = 0.2184362E+01[ 0.229E+01, 0.208E+01] d Ewald = 0.2179109E+01 0.525E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.116E+01 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 30.0536
eigenvalue spectrum of G is230.2414 95.7119 50.4742 22.0284 9.9956 3.1145 3.1145 1.9299 1.9299 0.6795
0.6855 0.3433 0.3433 0.1588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2104359E+01 (-0.5410106E+02)
number of electron 87.9999995 magnetization
augmentation part 1.6378173 magnetization
free energy = -0.531461849917E+02 energy without entropy= -0.517465127194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3879725E+02 (-0.1700278E+02)
number of electron 88.0000004 magnetization
augmentation part 3.3701388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2435
0.2435
free energy = -0.919434343605E+02 energy without entropy= -0.916075463404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2114422E+02 (-0.3734647E+01)
number of electron 87.9999954 magnetization
augmentation part 0.9870207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.2503 0.0690
free energy = -0.707992166507E+02 energy without entropy= -0.707436659168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1013511E+02 (-0.8286254E+00)
number of electron 88.0000001 magnetization
augmentation part 3.0893066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1333
0.1735 0.1735 0.0529
free energy = -0.606641048141E+02 energy without entropy= -0.606018570942E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1825541E+01 (-0.1200265E+01)
number of electron 88.0000028 magnetization
augmentation part 1.4339700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1245
0.2001 0.2001 0.0586 0.0391
free energy = -0.588385639549E+02 energy without entropy= -0.582790170862E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1369115E+01 (-0.8320170E+00)
number of electron 87.9999938 magnetization
augmentation part 1.9723848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1322
0.2500 0.2500 0.0917 0.0356 0.0335
free energy = -0.574694493856E+02 energy without entropy= -0.568860325947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5972153E+00 (-0.5641346E+00)
number of electron 88.0000030 magnetization
augmentation part 2.5058983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
0.3005 0.3005 0.0994 0.0644 0.0308 0.0308
free energy = -0.568722340674E+02 energy without entropy= -0.559341932299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5735798E+00 (-0.7066176E+00)
number of electron 87.9999978 magnetization
augmentation part 1.6813115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.3101 0.3101 0.1237 0.0756 0.0458 0.0284 0.0284
free energy = -0.562986542253E+02 energy without entropy= -0.554749162196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7277430E+00 (-0.2417633E+00)
number of electron 88.0000008 magnetization
augmentation part 2.1927923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1417
0.3648 0.3648 0.1777 0.0650 0.0650 0.0308 0.0308 0.0347
free energy = -0.555709112197E+02 energy without entropy= -0.549829792390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.4814937E+00 (-0.2775577E+00)
number of electron 88.0000019 magnetization
augmentation part 1.7529237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1424
0.3762 0.3762 0.2402 0.1039 0.0445 0.0445 0.0307 0.0307 0.0345
free energy = -0.550894175008E+02 energy without entropy= -0.540133354070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1564036E+00 (-0.7018766E+00)
number of electron 87.9999991 magnetization
augmentation part 2.2983659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1399
0.3913 0.3913 0.2625 0.1058 0.0605 0.0605 0.0302 0.0302 0.0350 0.0315
free energy = -0.552458211310E+02 energy without entropy= -0.544224919653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2104731E+00 (-0.4921400E+00)
number of electron 88.0000006 magnetization
augmentation part 1.5396881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1376
0.3619 0.3619 0.3524 0.1296 0.0760 0.0561 0.0561 0.0299 0.0299 0.0318
0.0284
free energy = -0.550353480537E+02 energy without entropy= -0.539498102151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4223485E-01 (-0.3424660E+00)
number of electron 87.9999972 magnetization
augmentation part 2.2212763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
0.4136 0.4136 0.3851 0.1630 0.0789 0.0688 0.0481 0.0481 0.0301 0.0301
0.0270 0.0239
free energy = -0.550775829050E+02 energy without entropy= -0.542426670516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1259334E+00 (-0.3342464E+00)
number of electron 87.9999979 magnetization
augmentation part 2.4100352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.4830 0.4830 0.3165 0.2156 0.0833 0.0833 0.0499 0.0499 0.0392 0.0301
0.0301 0.0257 0.0257
free energy = -0.552035162722E+02 energy without entropy= -0.544007733922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4951358E-01 (-0.1472367E+00)
number of electron 87.9999977 magnetization
augmentation part 2.4123140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1668
0.6312 0.6312 0.2786 0.2786 0.0995 0.0784 0.0784 0.0552 0.0552 0.0382
0.0301 0.0301 0.0256 0.0256
free energy = -0.551540026965E+02 energy without entropy= -0.543316241977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 16) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2535933E+00 (-0.9766018E-01)
number of electron 87.9999980 magnetization
augmentation part 1.6380745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1740
0.7196 0.7196 0.2916 0.2916 0.1262 0.0782 0.0782 0.0576 0.0576 0.0301
0.0301 0.0403 0.0389 0.0255 0.0255
free energy = -0.549004094033E+02 energy without entropy= -0.534321824440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9066567E-01 (-0.1066288E+00)
number of electron 87.9999980 magnetization
augmentation part 1.5762138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1713
0.7378 0.7378 0.2831 0.2831 0.1476 0.0931 0.0931 0.0711 0.0548 0.0548
0.0301 0.0301 0.0372 0.0364 0.0255 0.0255
free energy = -0.548097437332E+02 energy without entropy= -0.533815387201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 18) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3511765E-02 (-0.9559071E-01)
number of electron 87.9999984 magnetization
augmentation part 2.0195675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1782
0.7865 0.7865 0.2830 0.2830 0.2408 0.1381 0.0769 0.0769 0.0576 0.0576
0.0588 0.0301 0.0301 0.0378 0.0339 0.0255 0.0255
free energy = -0.548062319683E+02 energy without entropy= -0.535727579432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6550092E-01 (-0.4463162E-01)
number of electron 87.9999988 magnetization
augmentation part 2.1337239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1827
0.8402 0.8402 0.3164 0.3164 0.2327 0.1596 0.0822 0.0822 0.0674 0.0582
0.0582 0.0509 0.0301 0.0301 0.0383 0.0255 0.0255 0.0340
free energy = -0.547407310466E+02 energy without entropy= -0.535001937825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8399748E-02 (-0.6073144E-01)
number of electron 88.0000007 magnetization
augmentation part 1.6289595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1789
0.8508 0.8508 0.3096 0.3096 0.2025 0.2025 0.1170 0.0742 0.0742 0.0626
0.0626 0.0503 0.0503 0.0301 0.0301 0.0255 0.0255 0.0379 0.0336
free energy = -0.547323312985E+02 energy without entropy= -0.532527213472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4719504E-01 (-0.3312046E-01)
number of electron 87.9999996 magnetization
augmentation part 1.9023904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.9762 0.9762 0.3358 0.3358 0.3190 0.3190 0.1428 0.0774 0.0774 0.0662
0.0594 0.0594 0.0558 0.0301 0.0301 0.0255 0.0255 0.0384 0.0335 0.0362
free energy = -0.546851362549E+02 energy without entropy= -0.532816654103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 22) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.8150419E-01 (-0.4009641E-01)
number of electron 87.9999988 magnetization
augmentation part 2.1712111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2103
1.0924 1.0924 0.3872 0.3872 0.3149 0.3149 0.1412 0.0777 0.0777 0.0774
0.0625 0.0625 0.0554 0.0554 0.0301 0.0301 0.0255 0.0255 0.0381 0.0333
0.0357
free energy = -0.547666404445E+02 energy without entropy= -0.535481617954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4025964E-01 (-0.2107987E-01)
number of electron 87.9999986 magnetization
augmentation part 2.0108804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2239
1.2409 1.2409 0.4303 0.4303 0.2975 0.2975 0.1677 0.1562 0.0749 0.0749
0.0657 0.0657 0.0579 0.0579 0.0498 0.0301 0.0301 0.0255 0.0255 0.0380
0.0332 0.0351
free energy = -0.547263808063E+02 energy without entropy= -0.534519006281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5643623E-01 (-0.2595448E-01)
number of electron 87.9999983 magnetization
augmentation part 2.1317276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.3824 1.3824 0.5041 0.5041 0.2824 0.2824 0.2772 0.1462 0.0862 0.0720
0.0720 0.0620 0.0620 0.0564 0.0564 0.0301 0.0301 0.0255 0.0255 0.0431
0.0381 0.0349 0.0331
free energy = -0.547828170368E+02 energy without entropy= -0.534916387381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9002019E-01 (-0.3271442E-01)
number of electron 87.9999990 magnetization
augmentation part 1.8464381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.4488 1.4488 0.5359 0.5359 0.3143 0.2872 0.2872 0.1445 0.1107 0.0774
0.0722 0.0722 0.0603 0.0603 0.0584 0.0561 0.0301 0.0301 0.0255 0.0255
0.0422 0.0380 0.0349 0.0331
free energy = -0.546927968496E+02 energy without entropy= -0.532317220224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2097178E-01 (-0.2160107E-01)
number of electron 87.9999999 magnetization
augmentation part 1.7754840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
1.4577 1.4577 0.5499 0.5499 0.3055 0.2904 0.2904 0.1519 0.1183 0.0923
0.0762 0.0762 0.0673 0.0603 0.0603 0.0534 0.0534 0.0301 0.0301 0.0255
0.0255 0.0419 0.0381 0.0348 0.0331
free energy = -0.547137686299E+02 energy without entropy= -0.532088687504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3077538E-02 (-0.5934472E-02)
number of electron 88.0000001 magnetization
augmentation part 1.7658283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
1.4611 1.4611 0.5902 0.5902 0.3065 0.3065 0.2631 0.2631 0.1390 0.1390
0.0791 0.0746 0.0746 0.0618 0.0618 0.0562 0.0562 0.0518 0.0301 0.0301
0.0255 0.0255 0.0418 0.0381 0.0349 0.0331
free energy = -0.547106910920E+02 energy without entropy= -0.532062930871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 28) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2786813E-01 (-0.6384828E-02)
number of electron 88.0000004 magnetization
augmentation part 1.6280053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2379
1.4617 1.4617 0.5981 0.5981 0.3215 0.3215 0.2590 0.2590 0.1490 0.1490
0.0859 0.0756 0.0756 0.0649 0.0649 0.0584 0.0584 0.0511 0.0511 0.0301
0.0301 0.0255 0.0255 0.0421 0.0381 0.0348 0.0331
free energy = -0.547385592251E+02 energy without entropy= -0.532167526216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2378734E-01 (-0.2253304E-02)
number of electron 88.0000002 magnetization
augmentation part 1.6606263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2484
1.4697 1.4697 0.6548 0.6548 0.3991 0.3991 0.2728 0.2728 0.2714 0.1294
0.1294 0.0723 0.0723 0.0729 0.0729 0.0607 0.0607 0.0545 0.0545 0.0510
0.0301 0.0301 0.0255 0.0255 0.0419 0.0381 0.0349 0.0331
free energy = -0.547147718886E+02 energy without entropy= -0.532088987777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 30) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.2869869E-01 (-0.5135463E-02)
number of electron 87.9999996 magnetization
augmentation part 1.7799091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2579
1.4973 1.4973 0.7698 0.7698 0.4246 0.4246 0.3171 0.2776 0.2776 0.1487
0.1227 0.1227 0.0735 0.0735 0.0742 0.0612 0.0612 0.0643 0.0554 0.0554
0.0301 0.0301 0.0509 0.0255 0.0255 0.0419 0.0381 0.0349 0.0331
free energy = -0.546860731947E+02 energy without entropy= -0.532222081935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5628346E-02 (-0.2927903E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8864967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
1.7815 1.2626 0.8587 0.8587 0.4314 0.4314 0.3409 0.2770 0.2770 0.2065
0.1302 0.1302 0.0732 0.0732 0.0752 0.0612 0.0612 0.0651 0.0301 0.0301
0.0255 0.0255 0.0549 0.0549 0.0572 0.0496 0.0419 0.0381 0.0331 0.0349
free energy = -0.546917015406E+02 energy without entropy= -0.532659341347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5187960E-02 (-0.2112110E-02)
number of electron 87.9999992 magnetization
augmentation part 1.9195927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2685
1.9131 1.2114 0.9009 0.9009 0.4466 0.4466 0.3368 0.3368 0.2763 0.2763
0.1452 0.1256 0.1256 0.0736 0.0736 0.0751 0.0613 0.0613 0.0301 0.0301
0.0255 0.0255 0.0610 0.0592 0.0539 0.0539 0.0500 0.0419 0.0381 0.0331
0.0349
free energy = -0.546968895007E+02 energy without entropy= -0.532657623281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2077805E-02 (-0.7564917E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9243044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
2.0605 1.1177 0.9556 0.9556 0.4784 0.4784 0.3572 0.3572 0.2767 0.2767
0.1539 0.1279 0.1279 0.0777 0.0777 0.0734 0.0734 0.0613 0.0613 0.0301
0.0301 0.0255 0.0255 0.0598 0.0598 0.0536 0.0536 0.0497 0.0419 0.0381
0.0331 0.0349
free energy = -0.546989673058E+02 energy without entropy= -0.532825927545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1788300E-02 (-0.8797094E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8581287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2854
2.2789 1.0679 1.0679 1.0328 0.5440 0.5440 0.3658 0.3658 0.2763 0.2763
0.2487 0.1572 0.1276 0.1276 0.0735 0.0735 0.0757 0.0613 0.0613 0.0301
0.0301 0.0255 0.0255 0.0613 0.0613 0.0331 0.0349 0.0381 0.0419 0.0544
0.0544 0.0523 0.0496
free energy = -0.547007556061E+02 energy without entropy= -0.532569586568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8534277E-04 (-0.3370064E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8557576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2845
2.3126 1.1063 1.1063 1.0348 0.5608 0.5608 0.3698 0.3698 0.2761 0.2761
0.2582 0.1570 0.1278 0.1278 0.0914 0.0735 0.0735 0.0748 0.0612 0.0612
0.0301 0.0301 0.0255 0.0255 0.0626 0.0331 0.0349 0.0381 0.0419 0.0588
0.0548 0.0548 0.0529 0.0496
free energy = -0.547006702634E+02 energy without entropy= -0.532547257696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1658406E-02 (-0.1796652E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8700670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2910
2.3392 1.1727 1.1727 1.0057 0.5956 0.5956 0.3868 0.3868 0.2768 0.2768
0.2753 0.2753 0.1595 0.1278 0.1278 0.0735 0.0735 0.0301 0.0301 0.0255
0.0255 0.0746 0.0746 0.0613 0.0613 0.0331 0.0349 0.0381 0.0608 0.0608
0.0419 0.0544 0.0544 0.0521 0.0496
free energy = -0.546990118570E+02 energy without entropy= -0.532606540474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5056903E-03 (-0.1460670E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8843207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
2.3490 1.1915 1.1915 0.9803 0.6075 0.6075 0.3937 0.3937 0.2770 0.2770
0.2884 0.2884 0.1599 0.1279 0.1279 0.0735 0.0735 0.0764 0.0764 0.0301
0.0301 0.0255 0.0255 0.0613 0.0613 0.0331 0.0349 0.0381 0.0616 0.0616
0.0419 0.0550 0.0550 0.0547 0.0527 0.0496
free energy = -0.546995175474E+02 energy without entropy= -0.532681528629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 38) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1652743E-03 (-0.9393500E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8885815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2892
2.3682 1.2312 1.2312 0.9467 0.6107 0.6107 0.4058 0.4058 0.3182 0.3182
0.2775 0.2775 0.2166 0.1573 0.1276 0.1276 0.0735 0.0735 0.0758 0.0750
0.0301 0.0301 0.0255 0.0255 0.0612 0.0612 0.0331 0.0349 0.0381 0.0419
0.0616 0.0594 0.0594 0.0543 0.0543 0.0496 0.0521
free energy = -0.546996828217E+02 energy without entropy= -0.532711304785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 39) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5116122E-03 (-0.2499174E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8785330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3137
2.4042 1.2053 1.2053 0.8629 0.8629 0.7599 0.7599 0.4255 0.4007 0.4007
0.3456 0.2768 0.2768 0.2507 0.1578 0.1277 0.1277 0.0735 0.0735 0.0757
0.0757 0.0301 0.0301 0.0255 0.0255 0.0613 0.0613 0.0331 0.0349 0.0381
0.0419 0.0609 0.0609 0.0496 0.0544 0.0544 0.0522 0.0572
free energy = -0.547001944339E+02 energy without entropy= -0.532657312580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7274675E-03 (-0.1142020E-03)
number of electron 87.9999994 magnetization
augmentation part 1.9096344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
2.3565 1.6080 1.1938 1.1938 0.9659 0.7505 0.7505 0.4096 0.4096 0.4276
0.3682 0.3682 0.2768 0.2768 0.2369 0.1579 0.1277 0.1277 0.0735 0.0735
0.0757 0.0757 0.0301 0.0301 0.0255 0.0255 0.0613 0.0613 0.0331 0.0349
0.0381 0.0419 0.0609 0.0609 0.0496 0.0544 0.0544 0.0522 0.0572
free energy = -0.546994669665E+02 energy without entropy= -0.532808757492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 41) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.8008322E-03 (-0.1538764E-04)
number of electron 87.9999994 magnetization
augmentation part 1.9155076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3481
2.2892 2.2892 1.0174 1.0174 0.9145 0.9145 0.6138 0.6138 0.4019 0.4019
0.4302 0.3711 0.3711 0.2767 0.2767 0.2416 0.1578 0.1277 0.1277 0.0735
0.0735 0.0757 0.0757 0.0301 0.0301 0.0255 0.0255 0.0613 0.0613 0.0331
0.0349 0.0381 0.0419 0.0609 0.0609 0.0496 0.0544 0.0544 0.0522 0.0572
free energy = -0.547002677987E+02 energy without entropy= -0.532852725083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 42) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1615579E-03 (-0.7946473E-05)
number of electron 87.9999994 magnetization
augmentation part 1.9204175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3651
2.5843 2.2273 1.1315 1.1315 1.0342 0.7480 0.7480 0.6141 0.6141 0.4023
0.4023 0.3650 0.3650 0.2767 0.2767 0.3257 0.2408 0.1578 0.1277 0.1277
0.0735 0.0735 0.0757 0.0757 0.0301 0.0301 0.0255 0.0255 0.0613 0.0613
0.0331 0.0349 0.0381 0.0419 0.0609 0.0609 0.0496 0.0544 0.0544 0.0522
0.0572
free energy = -0.547004293566E+02 energy without entropy= -0.532862990319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6941875E-04 (-0.5246167E-05)
number of electron 87.9999994 magnetization
augmentation part 1.9246918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3646
2.4691 2.2189 1.1844 1.1844 0.9554 0.8285 0.8285 0.6187 0.6187 0.4057
0.4057 0.3717 0.3717 0.2768 0.2768 0.2937 0.2813 0.2423 0.1578 0.1277
0.1277 0.0735 0.0735 0.0757 0.0757 0.0301 0.0301 0.0255 0.0255 0.0613
0.0613 0.0331 0.0349 0.0381 0.0419 0.0609 0.0609 0.0496 0.0544 0.0544
0.0522 0.0572
free energy = -0.547004987754E+02 energy without entropy= -0.532892619082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 44) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.2046655E-04 (-0.2157030E-05)
number of electron 87.9999994 magnetization
augmentation part 1.9217217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
2.3597 2.3597 1.2447 1.2447 0.9117 0.9117 0.9134 0.5890 0.5890 0.5666
0.5666 0.4014 0.4014 0.2767 0.2767 0.3519 0.3519 0.3235 0.2413 0.1578
0.1277 0.1277 0.0735 0.0735 0.0757 0.0757 0.0301 0.0301 0.0255 0.0255
0.0613 0.0613 0.0331 0.0349 0.0381 0.0419 0.0609 0.0609 0.0496 0.0544
0.0544 0.0522 0.0572
free energy = -0.547004783088E+02 energy without entropy= -0.532877262770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 45) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5937054E-04 (-0.3369742E-05)
number of electron 87.9999994 magnetization
augmentation part 1.9173120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4071
2.5775 2.4810 1.1989 1.1989 1.1509 1.1509 0.9963 0.7137 0.7137 0.5481
0.5481 0.5189 0.4021 0.4021 0.2767 0.2767 0.3539 0.3539 0.3237 0.2413
0.1578 0.1277 0.1277 0.0735 0.0735 0.0757 0.0757 0.0301 0.0301 0.0255
0.0255 0.0613 0.0613 0.0331 0.0349 0.0381 0.0419 0.0609 0.0609 0.0496
0.0544 0.0544 0.0522 0.0572
free energy = -0.547005376794E+02 energy without entropy= -0.532852469997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 46) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7455722E-04 (-0.1869514E-05)
number of electron 87.9999994 magnetization
augmentation part 1.9154452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
2.7315 2.3976 1.2463 1.2463 1.1497 1.1497 0.6758 0.6758 0.5795 0.5232
0.5232 0.3779 0.3779 0.3144 0.2679 0.1769 0.1769 0.1220 0.1122 0.1025
0.0124 0.0151 0.0213 0.0213 0.0745 0.0743 0.0349 0.0366 0.0366 0.0440
0.0440 0.0422 0.0643 0.0613 0.0598 0.0573 0.0485 0.0513 0.0543 0.0497
free energy = -0.547006122366E+02 energy without entropy= -0.532842128984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 47) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1705460E-04 (-0.8451012E-06)
number of electron 87.9999994 magnetization
augmentation part 1.9167243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
3.0149 2.3880 1.3455 1.3455 0.8986 0.8986 0.8710 0.6370 0.6370 0.6530
0.6530 0.4196 0.4196 0.3359 0.3359 0.3172 0.2242 0.1299 0.1299 0.1294
0.0880 0.0126 0.0150 0.0210 0.0210 0.0743 0.0334 0.0334 0.0364 0.0364
0.0677 0.0630 0.0630 0.0437 0.0478 0.0478 0.0580 0.0562 0.0548 0.0527
0.0498
free energy = -0.547006292912E+02 energy without entropy= -0.532849796693E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2565959E-04 (-0.4888422E-06)
number of electron 87.9999994 magnetization
augmentation part 1.9161577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4329
3.1582 2.3782 1.3979 1.3979 1.2367 1.2367 0.8845 0.8845 0.6378 0.6378
0.4741 0.4741 0.4846 0.3850 0.3152 0.3152 0.3167 0.2081 0.1446 0.1244
0.1244 0.0823 0.0121 0.0173 0.0173 0.0218 0.0743 0.0679 0.0355 0.0355
0.0346 0.0380 0.0467 0.0467 0.0435 0.0603 0.0603 0.0596 0.0499 0.0514
0.0573 0.0544
free energy = -0.547006549508E+02 energy without entropy= -0.532847585817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1685907E-04 (-0.3905969E-06)
number of electron 87.9999994 magnetization
augmentation part 1.9169498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4613
3.7197 2.4635 1.9765 1.3091 1.3091 0.8998 0.8998 0.8614 0.8614 0.6334
0.6334 0.4876 0.4876 0.3906 0.3906 0.3137 0.3137 0.3166 0.2126 0.1424
0.1271 0.1271 0.0821 0.0134 0.0134 0.0167 0.0224 0.0743 0.0335 0.0335
0.0353 0.0370 0.0659 0.0435 0.0479 0.0479 0.0587 0.0587 0.0596 0.0571
0.0550 0.0501 0.0516
free energy = -0.547006718098E+02 energy without entropy= -0.532853557859E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 50) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1414640E-04 (-0.5524916E-07)
number of electron 87.9999994 magnetization
augmentation part 1.9167727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
4.7702 2.4003 2.1888 1.3687 1.3687 1.0279 1.0279 0.8831 0.8831 0.6152
0.6152 0.5359 0.4823 0.4823 0.3752 0.3752 0.3169 0.3169 0.3130 0.2079
0.1394 0.1289 0.1289 0.0138 0.0144 0.0144 0.0820 0.0229 0.0744 0.0336
0.0336 0.0352 0.0371 0.0656 0.0435 0.0482 0.0482 0.0587 0.0587 0.0598
0.0571 0.0551 0.0501 0.0516
free energy = -0.547006859562E+02 energy without entropy= -0.532851820397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 51) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7271120E-05 ( 0.1592233E-06)
number of electron 87.9999994 magnetization
augmentation part 1.9167727 magnetization
free energy = -0.547006932274E+02 energy without entropy= -0.532853674791E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0758 2 -94.2455 3 -62.4886 4 -62.1015 5 -62.9528
6 -61.9786 7 -62.0633 8 -61.9840 9 -62.0983 10 -59.9977
11 -80.0635 12 -80.0614 13 -79.8544 14 -79.9587 15 -43.3547
16 -41.8188 17 -41.4942 18 -41.4540 19 -44.0252 20 -41.9842
21 -41.6676 22 -43.4023 23 -44.0682 24 -41.7172 25 -43.3331
26 -43.6372 27 -44.1202 28 -41.6644 29 -41.4502 30 -41.6613
31 -41.4999 32 -41.5931 33 -41.4797 34 -41.5774 35 -41.6889
36 -44.0100 37 -44.0789 38 -43.3337
E-fermi : -5.7853 XC(G=0): -2.0849 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6864 2.00000
2 -20.6759 2.00000
3 -20.6463 2.00000
4 -20.6132 2.00000
5 -16.4914 2.00000
6 -16.3583 2.00000
7 -16.3418 2.00000
8 -16.3306 2.00000
9 -16.3238 2.00000
10 -16.0769 2.00000
11 -15.5507 2.00000
12 -14.2436 2.00000
13 -13.1285 2.00000
14 -12.7132 2.00000
15 -11.0802 2.00000
16 -9.0375 2.00000
17 -8.0835 2.00000
18 -8.0604 2.00000
19 -8.0569 2.00000
20 -8.0523 2.00000
21 -8.0519 2.00000
22 -6.2140 2.00979
23 -6.0924 2.05208
24 -6.0130 2.06834
25 -5.9527 1.99788
26 -5.9164 1.88655
27 -5.9087 1.85482
28 -5.8911 1.77115
29 -5.8770 1.69261
30 -5.8724 1.66525
31 -5.8677 1.63577
32 -5.8602 1.58695
33 -5.8569 1.56489
34 -5.8508 1.52250
35 -5.8457 1.48589
36 -5.8386 1.43395
37 -5.8349 1.40604
38 -5.8318 1.38230
39 -5.8300 1.36827
40 -5.8162 1.25823
41 -5.8015 1.13635
42 -5.7983 1.10984
43 -5.7871 1.01494
44 -5.7784 0.94174
45 -5.7747 0.91032
46 -5.7731 0.89726
47 -5.7680 0.85408
48 -5.7595 0.78383
49 -5.7549 0.74610
50 -5.7396 0.62417
51 -5.7330 0.57354
52 -5.7317 0.56405
53 -5.7243 0.50927
54 -5.7203 0.48049
55 -5.7160 0.45089
56 -5.7109 0.41611
57 -5.7076 0.39393
58 -5.7046 0.37455
59 -5.7016 0.35604
60 -5.6973 0.32948
61 -5.6913 0.29337
62 -5.6864 0.26574
63 -5.6737 0.19949
64 -5.6599 0.13642
65 -5.6402 0.06293
66 -5.5202 -0.06819
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.000 0.000 0.000
27.891 38.931 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.001 0.001 8.207 0.001 0.001
0.000 0.000 0.001 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.003 0.002
0.000 0.000 0.001 8.208 -0.000 0.003 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.510 0.191 -0.030 0.009 0.007 0.004 0.001 -0.001
0.191 0.026 0.012 -0.012 -0.005 0.002 -0.000 -0.000
-0.030 0.012 0.485 -0.046 -0.039 0.029 -0.002 -0.001
0.009 -0.012 -0.046 0.447 0.009 -0.002 0.027 -0.000
0.007 -0.005 -0.039 0.009 0.495 -0.001 -0.000 0.031
0.004 0.002 0.029 -0.002 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.002 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.79559 -241.86922 -78.13729 -118.99888 -89.97252 -31.22295
Hartree 760.58829 740.48705 798.61436 -69.62877 -40.50112 -40.97415
E(xc) -296.60188 -296.48571 -296.00003 -0.62875 -0.21768 0.18556
Local -1404.60168 -1365.38989 -1596.35905 188.91566 132.34407 67.50713
n-local -20.43824 -15.59561 -17.99962 4.00342 0.30574 -2.91415
augment 11.50551 11.36909 11.38117 0.00382 0.09592 0.17668
Kinetic 1167.11731 1149.30689 1163.91684 -2.23646 -2.52675 8.12483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3199774 -12.2710945 -8.6773218 1.4300359 -0.4723363 0.8829554
in kB -4.3113062 -3.9718120 -2.8086077 0.4628628 -0.1528821 0.2857881
external PRESSURE = -3.6972420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.314E+01 -.622E+00 0.765E+01 -.318E+01 0.490E+00 -.777E+01 0.547E-01 0.185E+00 0.178E+00 -.111E-02 -.383E-03 0.134E-02
0.302E+01 -.239E+02 0.910E+02 -.329E+01 0.213E+02 -.827E+02 0.389E+00 0.316E+01 -.974E+01 0.728E-03 -.492E-03 0.256E-02
-.889E+01 0.418E+02 0.135E+01 0.105E+02 -.482E+02 -.113E+01 -.167E+01 0.629E+01 -.163E+00 -.723E-03 -.462E-05 -.986E-03
0.171E+02 -.177E+02 0.116E+02 -.272E+02 0.306E+02 -.178E+02 0.102E+02 -.129E+02 0.622E+01 -.236E-03 -.190E-03 -.453E-03
-.313E+01 -.490E+01 0.863E+01 0.298E+01 0.447E+01 -.930E+01 0.223E+00 0.644E+00 0.106E+01 -.123E-02 -.119E-02 0.125E-02
0.152E+02 -.221E+01 0.162E+02 -.225E+02 0.421E+01 -.326E+02 0.684E+01 -.193E+01 0.154E+02 -.140E-02 0.882E-05 -.207E-03
0.130E+02 -.177E+02 0.183E+02 -.238E+02 0.271E+02 -.284E+02 0.107E+02 -.947E+01 0.100E+02 0.899E-03 -.606E-03 -.268E-03
0.265E+01 0.441E+00 0.293E+02 -.128E+01 -.237E+01 -.465E+02 -.138E+01 0.187E+01 0.171E+02 -.309E-03 0.177E-03 0.111E-02
-.200E+02 0.766E+01 -.115E+01 0.349E+02 -.106E+02 -.787E+01 -.150E+02 0.298E+01 0.907E+01 0.147E-02 -.250E-03 0.629E-03
0.726E+01 0.243E+02 -.691E+02 -.745E+01 -.260E+02 0.738E+02 0.227E+00 0.132E+01 -.319E+01 0.626E-03 0.719E-03 -.115E-02
-.231E+02 -.581E+01 0.162E+02 0.238E+02 0.515E+01 -.164E+02 -.104E+01 0.797E+00 0.391E+00 0.228E-02 -.148E-05 -.193E-02
-.543E+01 0.341E+02 -.178E+02 0.573E+01 -.344E+02 0.177E+02 -.346E+00 0.550E+00 0.436E-01 0.326E-02 0.167E-02 -.266E-02
0.998E+01 -.834E+01 -.162E+01 -.107E+02 0.904E+01 0.267E+01 0.826E+00 -.803E+00 -.123E+01 0.797E-03 -.163E-02 -.347E-02
0.113E+01 -.167E+02 -.135E+02 -.112E+01 0.168E+02 0.130E+02 -.936E-02 -.109E+00 0.569E+00 -.589E-03 0.270E-03 0.126E-02
0.315E+02 -.473E+01 -.217E+02 -.357E+02 0.559E+01 0.243E+02 0.436E+01 -.888E+00 -.265E+01 -.754E-03 0.962E-04 0.934E-03
-.929E+00 -.204E+01 -.577E+00 0.909E+00 0.197E+01 0.596E+00 0.393E-03 0.238E-01 -.280E-02 0.312E-03 0.416E-03 -.943E-04
0.194E+01 0.233E+01 -.451E+00 -.200E+01 -.235E+01 0.455E+00 0.470E-02 0.687E-02 0.229E-01 -.566E-03 -.165E-03 0.958E-04
0.855E+00 -.230E+01 -.371E+01 -.906E+00 0.202E+01 0.345E+01 0.231E-01 -.308E-01 -.482E-01 -.348E-03 -.148E-03 -.936E-04
0.111E+02 -.199E+02 -.632E+00 -.121E+02 0.219E+02 0.104E+01 0.131E+01 -.304E+01 -.420E+00 -.230E-03 -.110E-03 -.410E-03
0.157E+01 -.666E+01 -.489E+01 -.146E+01 0.652E+01 0.455E+01 -.787E-01 0.866E-01 -.698E-01 0.977E-03 -.113E-03 -.822E-03
-.137E+01 -.425E+01 -.230E+01 0.137E+01 0.422E+01 0.230E+01 -.135E-01 0.118E-01 -.102E-01 0.251E-03 -.269E-03 -.225E-03
0.442E+01 -.399E+01 -.369E+02 -.484E+01 0.461E+01 0.425E+02 0.392E+00 -.590E+00 -.536E+01 0.164E-04 0.896E-04 0.361E-03
0.226E-01 -.739E+01 0.386E+01 0.768E+00 0.712E+01 -.434E+01 -.101E+01 0.139E+01 0.450E+00 -.174E-03 -.222E-04 -.264E-03
0.630E+01 0.126E+01 -.149E+01 -.610E+01 -.124E+01 0.148E+01 -.319E-01 -.109E-01 -.217E-01 -.927E-03 -.716E-04 -.471E-03
-.228E+02 0.203E+02 -.219E+02 0.259E+02 -.232E+02 0.250E+02 -.305E+01 0.299E+01 -.310E+01 0.770E-03 -.710E-03 0.450E-03
-.153E+02 0.509E+01 -.378E+02 0.181E+02 -.599E+01 0.440E+02 -.242E+01 0.859E+00 -.532E+01 -.159E-02 0.438E-03 -.257E-02
0.911E+01 -.217E+01 0.370E+01 -.887E+01 0.217E+01 -.371E+01 0.260E+01 -.309E+00 -.521E+00 0.993E-03 -.258E-03 -.358E-03
0.106E+01 -.593E+00 0.242E+01 -.103E+01 0.517E+00 -.235E+01 0.384E-02 -.348E-02 0.628E-02 0.300E-03 0.113E-03 0.268E-04
0.142E+01 -.252E+00 0.174E+01 -.142E+01 0.274E+00 -.173E+01 0.528E-02 0.123E-01 0.121E-01 0.261E-03 -.101E-03 0.186E-03
-.117E+01 -.262E+01 -.187E+01 0.107E+01 0.244E+01 0.181E+01 0.140E-01 0.786E-02 -.358E-01 -.787E-04 -.834E-04 -.432E-04
0.299E+01 0.226E+00 -.896E+00 -.290E+01 -.168E+00 0.865E+00 0.366E-01 0.175E-01 -.178E-01 0.223E-03 0.260E-03 -.306E-03
-.321E+01 -.766E+00 0.299E+01 0.328E+01 0.513E+00 -.273E+01 -.946E-02 -.242E-01 0.271E-01 -.705E-03 -.172E-04 0.156E-03
-.382E+00 0.532E+00 0.323E+01 0.432E+00 -.530E+00 -.322E+01 -.566E-02 0.120E-01 0.205E-01 -.370E-03 -.249E-05 0.158E-03
0.123E+01 -.252E+01 -.110E+01 -.123E+01 0.251E+01 0.110E+01 0.970E-03 -.429E-02 -.112E-01 -.409E-03 0.134E-03 -.362E-03
-.190E+01 -.356E+01 0.130E+01 0.173E+01 0.377E+01 -.150E+01 -.283E-01 0.116E-01 -.631E-01 -.500E-03 0.167E-03 -.531E-03
-.916E+01 -.425E+01 -.110E+02 0.921E+01 0.400E+01 0.112E+02 -.550E+00 -.106E+00 -.896E+00 0.705E-03 -.232E-03 -.487E-03
-.143E+02 0.156E+01 0.167E+02 0.140E+02 -.152E+01 -.166E+02 -.191E+01 0.402E+00 0.141E+01 0.564E-03 -.206E-03 -.129E-03
-.215E+02 0.291E+02 -.129E+02 0.245E+02 -.329E+02 0.148E+02 -.300E+01 0.386E+01 -.189E+01 -.133E-03 -.111E-03 -.139E-04
-----------------------------------------------------------------------------------------------
-.657E+01 0.277E+01 -.272E+02 0.000E+00 -.284E-13 -.231E-13 0.657E+01 -.276E+01 0.272E+02 0.305E-02 -.281E-02 -.778E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013160 0.052913 0.065213
20.21223 2.87982 6.64368 0.118546 0.533173 -1.450359
8.52728 2.47377 10.71578 -0.100349 -0.097263 0.047656
21.91961 7.82213 1.21605 0.044949 -0.036756 0.026803
2.88703 15.40741 7.87902 0.075369 0.214949 0.388363
3.19526 12.11773 10.41999 -0.513850 0.070561 -1.003205
15.09380 11.79457 9.21381 -0.046893 -0.035477 -0.045240
0.67711 10.02102 5.66475 -0.007246 -0.052732 -0.164634
11.64720 4.83129 3.09484 -0.071303 0.034662 0.044280
20.16650 2.39936 8.23550 0.041681 -0.370723 1.530361
16.68569 4.96467 12.51864 -0.331244 0.136722 0.253005
14.85126 2.57161 0.32077 -0.037359 0.232076 -0.059322
8.92230 7.91425 12.93833 0.079106 -0.112091 -0.181569
8.39742 10.20444 17.42090 -0.000772 0.008779 0.046077
10.68399 5.02712 3.68421 0.078487 -0.030845 -0.080832
10.04446 13.98912 1.05280 -0.019453 -0.045247 0.016662
6.06937 3.79686 2.14335 -0.052232 -0.017126 0.027998
3.24678 3.08926 10.45028 -0.028361 -0.308012 -0.314348
7.88155 4.61844 10.76110 0.294168 -0.961634 -0.009916
14.38503 5.80065 14.51636 0.032100 -0.050383 -0.412113
16.70874 9.51487 14.69097 -0.015965 -0.023744 -0.007449
0.59629 10.14457 6.78693 -0.030312 0.032862 0.176001
8.22963 3.82784 10.66128 -0.216390 1.116463 -0.023237
5.16996 7.69074 13.59263 0.173833 0.007262 -0.034912
15.75544 11.14958 9.88418 0.062073 0.099866 -0.043415
3.64814 11.96273 11.41226 0.441599 -0.048746 0.940508
11.70870 7.33544 11.92279 2.843189 -0.311307 -0.529815
15.08916 14.97889 6.83337 0.031191 -0.079804 0.069544
17.91623 8.91707 6.54198 0.009135 0.033876 0.021972
-0.12481 6.07122 9.21673 -0.079801 -0.169240 -0.094444
0.32202 9.63213 12.02042 0.133408 0.075931 -0.048690
6.80629 13.63426 8.56448 0.064646 -0.276817 0.287573
2.31133 2.15172 3.50390 0.043733 0.014117 0.033247
2.29347 12.66057 0.58999 -0.004687 -0.009846 -0.012805
8.21839 11.35322 10.56314 -0.198709 0.220337 -0.265221
12.48849 7.39739 12.89867 -0.505600 -0.357788 -0.648915
12.55658 7.17542 11.35039 -2.270278 0.439943 1.514438
0.57497 6.98048 1.62930 -0.049566 0.071088 -0.059262
-----------------------------------------------------------------------------------
total drift: 0.009310 -0.000523 -0.011055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.7006932274 eV
energy without entropy= -53.2853674791 energy(sigma->0) = -54.22891798
d Force =-0.5531739E+00[-0.494E+00,-0.612E+00] d Energy =-0.5498549E+00-0.332E-02
d Force =-0.5664781E+01[-0.601E+01,-0.532E+01] d Ewald =-0.5649784E+01-0.150E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.135E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.1205
eigenvalue spectrum of G is266.9706169.5961 65.3480 19.8204 11.2513 11.2513 3.3508 3.3508 1.7913 1.7913
0.5721 0.6897 0.4057 0.3723 0.2458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3776272E+00 (-0.9973857E+01)
number of electron 88.0000021 magnetization
augmentation part 1.8064028 magnetization
free energy = -0.543230587099E+02 energy without entropy= -0.528997869117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1597843E+02 (-0.7208217E+01)
number of electron 87.9999982 magnetization
augmentation part 2.4181980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0977
0.0977
free energy = -0.703014891828E+02 energy without entropy= -0.699279556061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6556614E+01 (-0.8733013E+00)
number of electron 88.0000020 magnetization
augmentation part 2.4983122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1128
0.1324 0.0933
free energy = -0.637448750630E+02 energy without entropy= -0.631085606483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4935449E+01 (-0.8917131E+00)
number of electron 87.9999992 magnetization
augmentation part 2.1681643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0877
0.1289 0.0987 0.0354
free energy = -0.588094257268E+02 energy without entropy= -0.585742660024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2456627E+01 (-0.4798781E+00)
number of electron 88.0000055 magnetization
augmentation part 1.8789049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0896
0.1838 0.0733 0.0733 0.0279
free energy = -0.563527984109E+02 energy without entropy= -0.555081344364E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3610650E+00 (-0.7192262E+00)
number of electron 87.9999999 magnetization
augmentation part 1.7634613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0907
0.1491 0.1491 0.0896 0.0330 0.0330
free energy = -0.559917334260E+02 energy without entropy= -0.549528468884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7426998E+00 (-0.3749072E+00)
number of electron 88.0000020 magnetization
augmentation part 2.7078687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0903
0.1779 0.1779 0.0834 0.0358 0.0358 0.0311
free energy = -0.552490336006E+02 energy without entropy= -0.543864829831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3979056E+00 (-0.8663407E-01)
number of electron 88.0000009 magnetization
augmentation part 1.8907069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0973
0.2173 0.2173 0.0915 0.0491 0.0491 0.0297 0.0271
free energy = -0.548511279594E+02 energy without entropy= -0.536038842188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8186863E-01 (-0.1499972E+00)
number of electron 88.0000019 magnetization
augmentation part 2.3391818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1035
0.2686 0.2686 0.0773 0.0773 0.0504 0.0313 0.0313 0.0230
free energy = -0.549329965865E+02 energy without entropy= -0.541501973272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4654936E+00 (-0.7972797E-01)
number of electron 88.0000016 magnetization
augmentation part 2.1117055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1062
0.2870 0.2870 0.0960 0.0960 0.0582 0.0413 0.0330 0.0330 0.0239
free energy = -0.544675029433E+02 energy without entropy= -0.533482951881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5307625E-01 (-0.9813749E-01)
number of electron 88.0000023 magnetization
augmentation part 1.8569078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1056
0.2651 0.2651 0.1459 0.1459 0.0658 0.0526 0.0325 0.0325 0.0273 0.0230
free energy = -0.545205791962E+02 energy without entropy= -0.531734384684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5230786E-02 (-0.1436949E+00)
number of electron 88.0000021 magnetization
augmentation part 2.3675988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1054
0.2948 0.2948 0.1491 0.1491 0.0734 0.0456 0.0456 0.0312 0.0312 0.0234
0.0216
free energy = -0.545153484099E+02 energy without entropy= -0.535338176014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1097042E+00 (-0.6737230E-01)
number of electron 88.0000026 magnetization
augmentation part 1.9412336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1147
0.3404 0.3404 0.1947 0.1247 0.1247 0.0608 0.0423 0.0423 0.0299 0.0299
0.0246 0.0212
free energy = -0.544056442034E+02 energy without entropy= -0.532074089759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2769581E-01 (-0.6562905E-01)
number of electron 88.0000019 magnetization
augmentation part 2.2734882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1181
0.3701 0.3701 0.1844 0.1844 0.1217 0.0620 0.0620 0.0398 0.0358 0.0306
0.0306 0.0239 0.0203
free energy = -0.544333400131E+02 energy without entropy= -0.533633317471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1923139E-01 (-0.4748900E-01)
number of electron 88.0000016 magnetization
augmentation part 2.2237234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1350
0.4199 0.4199 0.2832 0.2832 0.0933 0.0933 0.0707 0.0458 0.0385 0.0385
0.0296 0.0296 0.0242 0.0206
free energy = -0.544141086184E+02 energy without entropy= -0.532028751250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1502863E+00 (-0.9775735E-01)
number of electron 88.0000010 magnetization
augmentation part 2.0604685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1433
0.4546 0.4546 0.3427 0.3427 0.1030 0.1030 0.0640 0.0640 0.0442 0.0364
0.0364 0.0298 0.0298 0.0242 0.0206
free energy = -0.545643949241E+02 energy without entropy= -0.533936459048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7656003E-01 (-0.1032182E+00)
number of electron 88.0000011 magnetization
augmentation part 2.1418517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1497
0.4777 0.4777 0.3827 0.3827 0.1278 0.1278 0.0735 0.0735 0.0538 0.0382
0.0382 0.0369 0.0297 0.0297 0.0242 0.0206
free energy = -0.544878348934E+02 energy without entropy= -0.533540588614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6315548E-01 (-0.6233075E-01)
number of electron 88.0000019 magnetization
augmentation part 1.9690260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1554
0.4890 0.4890 0.4413 0.4413 0.1703 0.1176 0.0895 0.0757 0.0614 0.0514
0.0375 0.0375 0.0363 0.0296 0.0296 0.0242 0.0206
free energy = -0.544246794130E+02 energy without entropy= -0.531553985017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4789021E-02 (-0.6071693E-01)
number of electron 88.0000027 magnetization
augmentation part 1.7463514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1589
0.4872 0.4872 0.4737 0.4737 0.2514 0.1133 0.1133 0.0727 0.0727 0.0546
0.0462 0.0376 0.0376 0.0353 0.0297 0.0297 0.0242 0.0206
free energy = -0.544294684340E+02 energy without entropy= -0.530298036609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7156314E-02 (-0.2996508E-01)
number of electron 88.0000029 magnetization
augmentation part 1.8075985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1607
0.5016 0.5016 0.4672 0.4672 0.3367 0.1240 0.1240 0.0785 0.0785 0.0566
0.0566 0.0462 0.0375 0.0375 0.0353 0.0297 0.0297 0.0242 0.0206
free energy = -0.544366247478E+02 energy without entropy= -0.530998519117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1976236E-01 (-0.3410848E-01)
number of electron 88.0000023 magnetization
augmentation part 1.8801505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1731
0.7088 0.4759 0.4759 0.4524 0.4524 0.1367 0.1367 0.1157 0.0723 0.0723
0.0549 0.0549 0.0206 0.0242 0.0297 0.0297 0.0383 0.0383 0.0377 0.0354
free energy = -0.544168623882E+02 energy without entropy= -0.530891418961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4155780E-02 (-0.2479306E-01)
number of electron 88.0000019 magnetization
augmentation part 2.0683370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1843
0.9733 0.4836 0.4836 0.4407 0.4407 0.1615 0.1615 0.1122 0.1122 0.0717
0.0717 0.0519 0.0519 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382 0.0382
0.0355
free energy = -0.544210181683E+02 energy without entropy= -0.531362743378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1580461E-02 (-0.2269401E-01)
number of electron 88.0000017 magnetization
augmentation part 2.0596793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2025
1.3424 0.4804 0.4804 0.4501 0.4501 0.2617 0.1813 0.1231 0.1231 0.0715
0.0715 0.0607 0.0526 0.0526 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382
0.0355 0.0375
free energy = -0.544225986290E+02 energy without entropy= -0.531197830071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1295421E-01 (-0.1193939E-01)
number of electron 88.0000022 magnetization
augmentation part 1.9828406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
1.4894 0.4840 0.4840 0.4200 0.4200 0.4143 0.2045 0.1271 0.1271 0.1000
0.0723 0.0723 0.0601 0.0516 0.0516 0.0206 0.0242 0.0297 0.0297 0.0382
0.0382 0.0355 0.0377
free energy = -0.544096444211E+02 energy without entropy= -0.530917425980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2101320E-02 (-0.1070957E-01)
number of electron 88.0000024 magnetization
augmentation part 1.9248062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
1.6617 0.6958 0.4948 0.4948 0.4113 0.4113 0.2293 0.1372 0.1372 0.1135
0.0713 0.0713 0.0730 0.0552 0.0518 0.0518 0.0206 0.0242 0.0297 0.0297
0.0382 0.0382 0.0355 0.0376
free energy = -0.544117457412E+02 energy without entropy= -0.530487527817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7617022E-02 (-0.1269172E-01)
number of electron 88.0000021 magnetization
augmentation part 1.8978267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2274
1.7693 0.7274 0.4933 0.4933 0.4317 0.4317 0.2411 0.1379 0.1379 0.1189
0.0908 0.0718 0.0718 0.0569 0.0569 0.0505 0.0505 0.0206 0.0242 0.0297
0.0297 0.0382 0.0382 0.0376 0.0355
free energy = -0.544041287193E+02 energy without entropy= -0.530015308344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1670934E-02 (-0.6243984E-02)
number of electron 88.0000019 magnetization
augmentation part 1.8812552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.8493 0.6334 0.6334 0.4662 0.4662 0.3514 0.3514 0.1973 0.1372 0.1372
0.1120 0.0815 0.0714 0.0714 0.0582 0.0520 0.0520 0.0500 0.0206 0.0242
0.0297 0.0297 0.0382 0.0382 0.0376 0.0355
free energy = -0.544024577849E+02 energy without entropy= -0.529723806641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1682333E-02 (-0.1216462E-02)
number of electron 88.0000019 magnetization
augmentation part 1.8498872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
1.8769 0.7250 0.7250 0.4587 0.4587 0.3372 0.3372 0.2017 0.1392 0.1392
0.1104 0.1104 0.0798 0.0720 0.0720 0.0574 0.0522 0.0511 0.0511 0.0206
0.0242 0.0297 0.0297 0.0382 0.0382 0.0376 0.0355
free energy = -0.544007754523E+02 energy without entropy= -0.529672832248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1318138E-02 (-0.7911125E-03)
number of electron 88.0000019 magnetization
augmentation part 1.8622979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2500
1.9549 0.8660 0.8660 0.4580 0.4580 0.3618 0.3618 0.3343 0.1984 0.1391
0.1391 0.1156 0.0825 0.0717 0.0717 0.0206 0.0242 0.0297 0.0297 0.0382
0.0382 0.0355 0.0376 0.0575 0.0575 0.0518 0.0518 0.0494
free energy = -0.543994573140E+02 energy without entropy= -0.529771678702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2974111E-02 (-0.3055635E-02)
number of electron 88.0000020 magnetization
augmentation part 1.9013172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2513
2.0362 0.8775 0.8775 0.4608 0.4608 0.3735 0.3735 0.3655 0.1851 0.1408
0.1408 0.1311 0.1181 0.0827 0.0716 0.0716 0.0206 0.0242 0.0297 0.0297
0.0382 0.0382 0.0355 0.0376 0.0571 0.0571 0.0517 0.0517 0.0496
free energy = -0.543964832031E+02 energy without entropy= -0.529961085919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6018707E-02 (-0.2841835E-02)
number of electron 88.0000020 magnetization
augmentation part 1.9225526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
2.1473 0.7659 0.7659 0.5910 0.4612 0.4612 0.3560 0.3560 0.3009 0.2251
0.1395 0.1395 0.1157 0.0826 0.0717 0.0717 0.0206 0.0242 0.0297 0.0297
0.0382 0.0382 0.0355 0.0376 0.0606 0.0563 0.0542 0.0515 0.0515 0.0492
free energy = -0.544025019099E+02 energy without entropy= -0.530165500400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2346414E-03 (-0.1837096E-02)
number of electron 88.0000020 magnetization
augmentation part 1.9242856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2554
2.2020 0.7803 0.7297 0.7297 0.4602 0.4602 0.3661 0.3437 0.3437 0.2223
0.1392 0.1392 0.1154 0.0852 0.0833 0.0716 0.0716 0.0206 0.0242 0.0297
0.0297 0.0382 0.0382 0.0355 0.0376 0.0584 0.0584 0.0518 0.0518 0.0494
0.0518
free energy = -0.544027365512E+02 energy without entropy= -0.530137926545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8039889E-03 (-0.8809024E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9259053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2569
2.2420 0.8532 0.7490 0.7490 0.4585 0.4585 0.4094 0.3393 0.3393 0.2312
0.1391 0.1391 0.1203 0.1203 0.0830 0.0715 0.0715 0.0741 0.0206 0.0242
0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0583 0.0570 0.0517 0.0517
0.0515 0.0489
free energy = -0.544019325624E+02 energy without entropy= -0.530154264471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5786857E-03 (-0.3546448E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9108580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
2.2676 0.8486 0.7706 0.7706 0.4573 0.4573 0.4430 0.3359 0.3359 0.2456
0.1411 0.1411 0.1379 0.1379 0.1143 0.0822 0.0717 0.0717 0.0206 0.0242
0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0634 0.0571 0.0571 0.0518
0.0518 0.0507 0.0491
free energy = -0.544013538767E+02 energy without entropy= -0.530048384706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3230890E-03 (-0.1063399E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9070874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2558
2.2795 0.8383 0.7902 0.7902 0.4558 0.4558 0.4154 0.3286 0.3286 0.2743
0.2010 0.2010 0.1391 0.1391 0.1149 0.0836 0.0836 0.0717 0.0717 0.0206
0.0242 0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0633 0.0573 0.0573
0.0517 0.0517 0.0511 0.0490
free energy = -0.544010307877E+02 energy without entropy= -0.530002614951E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2716318E-03 (-0.2278425E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9116175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
2.3035 0.8913 0.8913 0.8205 0.4527 0.4527 0.4387 0.4387 0.3760 0.3760
0.2260 0.2260 0.1393 0.1393 0.1129 0.1129 0.0824 0.0716 0.0716 0.0712
0.0206 0.0242 0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0605 0.0568
0.0568 0.0517 0.0517 0.0510 0.0491
free energy = -0.544007591559E+02 energy without entropy= -0.530031998018E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4649721E-03 (-0.1537571E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9112821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2702
2.3264 0.9726 0.9726 0.8119 0.4533 0.4533 0.4845 0.4845 0.3773 0.3773
0.2360 0.2360 0.1391 0.1391 0.1195 0.1195 0.1038 0.0823 0.0717 0.0717
0.0206 0.0242 0.0297 0.0297 0.0657 0.0382 0.0382 0.0355 0.0376 0.0582
0.0582 0.0564 0.0517 0.0517 0.0511 0.0490
free energy = -0.544002941838E+02 energy without entropy= -0.530033909810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1938062E-03 (-0.5736650E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9119966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
2.4240 1.2510 1.2510 0.7954 0.5982 0.5982 0.4557 0.4557 0.3584 0.3584
0.3097 0.2219 0.1859 0.1393 0.1393 0.1139 0.1139 0.0822 0.0716 0.0716
0.0728 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0630
0.0579 0.0573 0.0564 0.0517 0.0517 0.0510 0.0490
free energy = -0.544001003775E+02 energy without entropy= -0.530017959747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6473875E-03 (-0.8201159E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9234077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
2.4208 1.3159 1.3159 0.7045 0.6615 0.6615 0.4558 0.4558 0.4078 0.3565
0.3565 0.3212 0.2173 0.2016 0.1394 0.1394 0.1144 0.1144 0.0823 0.0716
0.0716 0.0713 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382 0.0355 0.0376
0.0627 0.0576 0.0576 0.0561 0.0517 0.0517 0.0510 0.0490
free energy = -0.543994529901E+02 energy without entropy= -0.530023423648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3166452E-03 (-0.9275382E-04)
number of electron 88.0000019 magnetization
augmentation part 1.9193769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
2.4429 1.3574 1.3574 0.6973 0.6973 0.7023 0.4558 0.4558 0.3561 0.3561
0.3557 0.3557 0.2474 0.2221 0.1985 0.1393 0.1393 0.1142 0.1142 0.0823
0.0716 0.0716 0.0715 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382 0.0355
0.0376 0.0627 0.0576 0.0576 0.0561 0.0517 0.0517 0.0510 0.0490
free energy = -0.543997696353E+02 energy without entropy= -0.529986053505E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3465217E-03 (-0.4873244E-04)
number of electron 88.0000019 magnetization
augmentation part 1.9191983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3026
2.4387 1.3299 1.3299 0.7140 0.7140 0.7088 0.4563 0.4563 0.4046 0.4046
0.3489 0.3489 0.2817 0.2402 0.2402 0.1919 0.1394 0.1394 0.1143 0.1143
0.0823 0.0716 0.0716 0.0714 0.0206 0.0242 0.0297 0.0297 0.0382 0.0382
0.0355 0.0376 0.0627 0.0576 0.0576 0.0561 0.0517 0.0517 0.0510 0.0490
free energy = -0.544001161570E+02 energy without entropy= -0.529953940198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 42) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1153295E-03 (-0.1158307E-05)
number of electron 88.0000020 magnetization
augmentation part 1.9159549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.4879 1.3883 1.3883 0.9082 0.9082 0.7282 0.5967 0.5967 0.4562 0.4562
0.3566 0.3566 0.3336 0.3336 0.2775 0.2279 0.1943 0.1394 0.1394 0.1143
0.1143 0.0823 0.0716 0.0716 0.0714 0.0206 0.0242 0.0297 0.0297 0.0382
0.0382 0.0355 0.0376 0.0627 0.0576 0.0576 0.0561 0.0517 0.0517 0.0510
0.0490
free energy = -0.544002314864E+02 energy without entropy= -0.529928594812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2279717E-03 ( 0.1964163E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9233001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3382
2.4760 1.3929 1.3929 1.0212 1.0212 0.8201 0.6435 0.6435 0.4561 0.4561
0.3563 0.3563 0.3725 0.3725 0.2548 0.2548 0.2242 0.1948 0.1394 0.1394
0.1143 0.1143 0.0823 0.0716 0.0716 0.0714 0.0206 0.0242 0.0297 0.0297
0.0382 0.0382 0.0355 0.0376 0.0627 0.0576 0.0576 0.0561 0.0517 0.0517
0.0510 0.0490
free energy = -0.544000035147E+02 energy without entropy= -0.529953840276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 44) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1396520E-03 ( 0.1801336E-03)
number of electron 88.0000020 magnetization
augmentation part 1.9167798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
2.4853 1.3812 1.3812 1.2443 1.2443 0.7707 0.6897 0.6897 0.4561 0.4561
0.4192 0.4192 0.3557 0.3557 0.3127 0.2607 0.2607 0.2248 0.1948 0.1394
0.1394 0.1143 0.1143 0.0823 0.0716 0.0716 0.0714 0.0206 0.0242 0.0297
0.0297 0.0382 0.0382 0.0355 0.0376 0.0627 0.0576 0.0576 0.0561 0.0517
0.0517 0.0510 0.0490
free energy = -0.543998638627E+02 energy without entropy= -0.529898900130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 45) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.6234218E-04 ( 0.3409290E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9204399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
2.4451 1.7653 1.7653 1.4455 1.4455 0.8187 0.7501 0.7501 0.5474 0.5474
0.4561 0.4561 0.3559 0.3559 0.3299 0.3299 0.2640 0.2640 0.2244 0.1949
0.1394 0.1394 0.1143 0.1143 0.0823 0.0716 0.0716 0.0714 0.0206 0.0242
0.0297 0.0297 0.0382 0.0382 0.0355 0.0376 0.0627 0.0576 0.0576 0.0561
0.0517 0.0517 0.0510 0.0490
free energy = -0.543998015205E+02 energy without entropy= -0.529916529272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 46) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.9014906E-05 ( 0.2877601E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9210229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3946
2.2807 2.2807 1.6628 1.3638 1.3638 1.0070 1.0070 0.5389 0.5389 0.4825
0.4825 0.3538 0.3538 0.2720 0.2720 0.2167 0.1127 0.1127 0.1005 0.0876
0.0142 0.0142 0.0161 0.0211 0.0261 0.0757 0.0757 0.0331 0.0369 0.0398
0.0398 0.0631 0.0482 0.0605 0.0514 0.0537 0.0537 0.0584 0.0548 0.0563
free energy = -0.543998105354E+02 energy without entropy= -0.529906440569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3105754E-04 ( 0.2624127E-04)
number of electron 88.0000019 magnetization
augmentation part 1.9215223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
2.4716 2.4716 1.5031 1.5031 0.9831 0.9831 0.6529 0.6529 0.5069 0.5069
0.4483 0.4483 0.4192 0.4192 0.2596 0.2596 0.2163 0.1161 0.1161 0.0873
0.0873 0.0141 0.0141 0.0161 0.0210 0.0777 0.0777 0.0261 0.0347 0.0367
0.0397 0.0397 0.0631 0.0483 0.0591 0.0591 0.0513 0.0546 0.0546 0.0542
0.0563
free energy = -0.543998415929E+02 energy without entropy= -0.529887180247E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 48) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8774423E-04 ( 0.4197871E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9207907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
2.2434 2.2434 1.6018 1.6018 1.0230 1.0230 0.7491 0.7491 0.5210 0.5210
0.5088 0.5088 0.5047 0.3559 0.2729 0.2729 0.2758 0.2180 0.1126 0.1032
0.0985 0.0880 0.0139 0.0139 0.0182 0.0182 0.0788 0.0263 0.0279 0.0729
0.0374 0.0393 0.0393 0.0632 0.0619 0.0488 0.0516 0.0516 0.0520 0.0572
0.0558 0.0555
free energy = -0.543997538487E+02 energy without entropy= -0.529879846117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 49) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.3216633E-04 ( 0.3228239E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9212189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3974
2.2833 2.2126 1.3955 1.3955 1.2510 1.2510 0.6897 0.6897 0.5314 0.5314
0.5664 0.5664 0.5185 0.3219 0.3219 0.3656 0.3291 0.3291 0.2156 0.1186
0.1186 0.1031 0.0852 0.0139 0.0139 0.0165 0.0214 0.0260 0.0748 0.0312
0.0366 0.0397 0.0397 0.0657 0.0657 0.0663 0.0630 0.0482 0.0585 0.0509
0.0530 0.0547 0.0559
free energy = -0.543997216824E+02 energy without entropy= -0.529887318781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 50) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1096825E-04 ( 0.2682924E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9225751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
2.1997 2.0825 1.7371 1.3630 1.3630 1.0360 1.0360 0.6390 0.6390 0.5583
0.5583 0.6148 0.5333 0.4264 0.4264 0.3480 0.3302 0.2824 0.2824 0.2156
0.1221 0.1144 0.0933 0.0861 0.0135 0.0135 0.0158 0.0748 0.0679 0.0679
0.0218 0.0262 0.0318 0.0366 0.0398 0.0398 0.0481 0.0627 0.0509 0.0583
0.0530 0.0547 0.0559 0.0633
free energy = -0.543997107141E+02 energy without entropy= -0.529902316648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.9993614E-05 ( 0.2839081E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9218116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3761
2.3151 2.3151 1.5965 1.5965 0.7461 0.7461 0.7219 0.5534 0.5534 0.4686
0.4686 0.3971 0.3286 0.2266 0.2266 0.2674 0.2233 0.1336 0.1190 0.1065
0.0846 0.0846 0.0120 0.0120 0.0163 0.0163 0.0689 0.0340 0.0382 0.0406
0.0406 0.0436 0.0626 0.0614 0.0467 0.0502 0.0530 0.0577 0.0548 0.0560
free energy = -0.543997007205E+02 energy without entropy= -0.529891508506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 52) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1428736E-04 ( 0.2581724E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9209925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3828
2.4263 2.4263 1.5064 1.5064 0.8461 0.8461 0.7556 0.6130 0.5287 0.5287
0.4527 0.3960 0.3597 0.3597 0.2450 0.2450 0.2103 0.2103 0.1141 0.1141
0.0984 0.0846 0.0119 0.0119 0.0146 0.0163 0.0667 0.0667 0.0342 0.0405
0.0405 0.0404 0.0404 0.0627 0.0451 0.0509 0.0509 0.0595 0.0567 0.0549
0.0559
free energy = -0.543996864331E+02 energy without entropy= -0.529886152042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2317095E-04 ( 0.2455171E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9225755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
2.6303 2.6303 1.3434 1.3434 0.8643 0.8643 0.6989 0.6989 0.6042 0.6042
0.5595 0.3957 0.3569 0.3569 0.3453 0.2468 0.2468 0.2214 0.1799 0.1171
0.1171 0.0840 0.0840 0.0119 0.0119 0.0151 0.0142 0.0348 0.0371 0.0371
0.0719 0.0405 0.0408 0.0638 0.0638 0.0452 0.0594 0.0567 0.0538 0.0551
0.0506 0.0507
free energy = -0.543996632622E+02 energy without entropy= -0.529891258236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 54) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1414270E-04 ( 0.2325229E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9225403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
2.8399 2.5835 1.3936 1.3936 0.9570 0.9570 0.9058 0.6577 0.6577 0.5852
0.5391 0.4336 0.4336 0.3567 0.3567 0.3399 0.2701 0.2701 0.2176 0.1293
0.1172 0.1172 0.0112 0.0116 0.0144 0.0142 0.0830 0.0801 0.0706 0.0331
0.0371 0.0420 0.0420 0.0406 0.0632 0.0435 0.0609 0.0499 0.0499 0.0518
0.0572 0.0572 0.0556
free energy = -0.543996491195E+02 energy without entropy= -0.529888690621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1728311E-04 ( 0.2193154E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9225878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4323
3.4290 2.4857 1.4501 1.4501 0.9835 0.9835 0.9518 0.9518 0.6116 0.6116
0.5580 0.5580 0.4200 0.4200 0.4032 0.2716 0.2716 0.3483 0.3295 0.2174
0.1307 0.1127 0.1127 0.0115 0.0135 0.0135 0.0144 0.0831 0.0728 0.0728
0.0340 0.0340 0.0402 0.0402 0.0408 0.0437 0.0630 0.0612 0.0581 0.0567
0.0553 0.0496 0.0506 0.0509
free energy = -0.543996318364E+02 energy without entropy= -0.529888781931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 56) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1396504E-04 ( 0.2068578E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9225775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
2.7663 2.7663 1.9062 1.1588 1.0949 0.5836 0.5836 0.6721 0.4907 0.4907
0.4557 0.4557 0.3487 0.3487 0.3178 0.2078 0.2078 0.1343 0.1343 0.1296
0.1101 0.0118 0.0118 0.0152 0.0169 0.0844 0.0677 0.0677 0.0381 0.0387
0.0430 0.0430 0.0646 0.0612 0.0480 0.0541 0.0573 0.0556 0.0559 0.0512
free energy = -0.543996178713E+02 energy without entropy= -0.529886368639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 57) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1957172E-04 ( 0.1943056E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9223733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
2.8523 2.8523 1.9013 1.0652 0.8291 0.8291 0.9877 0.6741 0.5535 0.5255
0.4478 0.4478 0.3914 0.3488 0.3396 0.3183 0.2161 0.1723 0.1723 0.1212
0.1101 0.0843 0.0122 0.0122 0.0151 0.0151 0.0686 0.0686 0.0355 0.0436
0.0436 0.0393 0.0393 0.0645 0.0615 0.0479 0.0510 0.0538 0.0574 0.0551
0.0564
free energy = -0.543995982996E+02 energy without entropy= -0.529883153286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1482699E-04 ( 0.1791052E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9223909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4279
2.5026 2.5026 1.9865 1.2298 1.2298 1.0166 1.0166 1.0558 0.6739 0.6119
0.4493 0.4493 0.4348 0.3489 0.3303 0.3303 0.2273 0.1831 0.1831 0.1264
0.1108 0.0843 0.0116 0.0116 0.0151 0.0147 0.0688 0.0688 0.0683 0.0350
0.0350 0.0449 0.0449 0.0392 0.0392 0.0631 0.0603 0.0571 0.0553 0.0553
0.0510 0.0499
free energy = -0.543995834726E+02 energy without entropy= -0.529882692802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1310204E-04 ( 0.1601858E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9222869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
3.3650 3.3650 2.0344 1.1269 1.1269 1.0430 0.6706 0.6706 0.6164 0.5661
0.5661 0.4805 0.4805 0.3970 0.3111 0.3111 0.3474 0.3287 0.2120 0.2120
0.1051 0.1051 0.0885 0.0885 0.0117 0.0117 0.0143 0.0147 0.0813 0.0683
0.0349 0.0403 0.0403 0.0394 0.0394 0.0632 0.0505 0.0505 0.0542 0.0542
0.0539 0.0581 0.0571
free energy = -0.543995703706E+02 energy without entropy= -0.529881504344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1259049E-04 ( 0.1480483E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9222854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
3.2886 3.2886 2.0915 1.5390 1.5390 0.9851 0.9851 0.6128 0.6128 0.6535
0.6535 0.5272 0.4883 0.4883 0.3641 0.3641 0.3363 0.3363 0.2238 0.2032
0.1497 0.1194 0.0948 0.0839 0.0117 0.0117 0.0147 0.0145 0.0700 0.0700
0.0348 0.0348 0.0395 0.0395 0.0405 0.0425 0.0652 0.0629 0.0509 0.0509
0.0534 0.0557 0.0582 0.0573
free energy = -0.543995577801E+02 energy without entropy= -0.529879709460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1287503E-04 ( 0.1353007E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9221351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
3.5604 3.5604 1.5452 1.3148 1.3148 0.9073 0.5932 0.5932 0.5198 0.4059
0.4059 0.4567 0.4567 0.3894 0.3340 0.3172 0.2214 0.1521 0.1521 0.1119
0.0913 0.0913 0.0109 0.0140 0.0140 0.0135 0.0323 0.0346 0.0730 0.0700
0.0392 0.0490 0.0490 0.0630 0.0582 0.0582 0.0485 0.0562 0.0535 0.0512
free energy = -0.543995449051E+02 energy without entropy= -0.529879175715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1095944E-04 ( 0.1245792E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9222038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
3.5070 3.5070 1.7827 1.3612 1.1768 1.1768 0.8814 0.5253 0.5253 0.4988
0.3607 0.3607 0.4249 0.4249 0.3272 0.3272 0.2925 0.2213 0.1549 0.1076
0.1023 0.0110 0.0144 0.0144 0.0126 0.0819 0.0819 0.0301 0.0776 0.0345
0.0394 0.0494 0.0494 0.0663 0.0634 0.0481 0.0512 0.0531 0.0559 0.0559
0.0564
free energy = -0.543995339456E+02 energy without entropy= -0.529878596248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 63) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1137379E-04 ( 0.1148496E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9222033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4558
3.4028 3.4028 1.7735 1.1985 1.1985 1.1687 0.8532 0.7669 0.4898 0.4898
0.5100 0.5100 0.3515 0.3515 0.3780 0.3289 0.3140 0.2214 0.1605 0.1605
0.1150 0.0896 0.0896 0.0117 0.0117 0.0152 0.0202 0.0202 0.0762 0.0305
0.0344 0.0673 0.0415 0.0640 0.0494 0.0494 0.0490 0.0600 0.0514 0.0538
0.0562 0.0577
free energy = -0.543995225718E+02 energy without entropy= -0.529877818793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1010192E-04 ( 0.1055768E-04)
number of electron 88.0000020 magnetization
augmentation part 1.9222127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4682
3.7313 3.7313 1.7764 1.4518 1.1686 1.1686 0.8942 0.5705 0.5131 0.5131
0.4717 0.4717 0.3632 0.3632 0.2204 0.2204 0.3756 0.3293 0.3155 0.2212
0.1270 0.1270 0.1266 0.0047 0.0126 0.0139 0.0139 0.0392 0.0392 0.0761
0.0333 0.0340 0.0434 0.0434 0.0673 0.0673 0.0641 0.0483 0.0514 0.0590
0.0570 0.0570 0.0551
free energy = -0.543995124699E+02 energy without entropy= -0.529877422666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.9465059E-05 ( 0.9724751E-05)
number of electron 88.0000020 magnetization
augmentation part 1.9222127 magnetization
free energy = -0.543995030049E+02 energy without entropy= -0.529876923520E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0789 2 -94.1744 3 -62.4639 4 -62.0992 5 -62.9508
6 -61.9315 7 -62.0542 8 -61.9591 9 -62.0923 10 -59.9428
11 -80.0630 12 -80.0659 13 -79.8501 14 -79.9600 15 -43.3725
16 -41.8175 17 -41.4930 18 -41.4541 19 -43.7146 20 -41.9798
21 -41.6637 22 -43.5388 23 -43.7661 24 -41.7175 25 -43.3839
26 -43.9925 27 -44.1859 28 -41.6689 29 -41.4463 30 -41.6717
31 -41.4955 32 -41.5995 33 -41.4822 34 -41.5779 35 -41.6969
36 -44.0847 37 -44.1284 38 -43.3368
E-fermi : -5.7851 XC(G=0): -2.0860 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6864 2.00000
2 -20.6770 2.00000
3 -20.6463 2.00000
4 -20.6106 2.00000
5 -16.6977 2.00000
6 -16.4444 2.00000
7 -16.3561 2.00000
8 -16.3530 2.00000
9 -16.3323 2.00000
10 -15.9677 2.00000
11 -15.6054 2.00000
12 -14.2474 2.00000
13 -13.1161 2.00000
14 -12.7122 2.00000
15 -10.8762 2.00000
16 -8.9589 2.00000
17 -8.0785 2.00000
18 -8.0594 2.00000
19 -8.0556 2.00000
20 -8.0515 2.00000
21 -8.0506 2.00000
22 -6.2116 2.01017
23 -6.0891 2.05351
24 -6.0330 2.07085
25 -5.9508 1.99408
26 -5.9209 1.90462
27 -5.9008 1.82043
28 -5.8940 1.78749
29 -5.8788 1.70450
30 -5.8742 1.67745
31 -5.8680 1.63922
32 -5.8621 1.60133
33 -5.8586 1.57788
34 -5.8513 1.52783
35 -5.8464 1.49308
36 -5.8385 1.43471
37 -5.8350 1.40838
38 -5.8332 1.39441
39 -5.8293 1.36437
40 -5.8165 1.26263
41 -5.8001 1.12705
42 -5.7975 1.10467
43 -5.7859 1.00659
44 -5.7763 0.92585
45 -5.7736 0.90283
46 -5.7695 0.86869
47 -5.7616 0.80324
48 -5.7587 0.77902
49 -5.7547 0.74600
50 -5.7396 0.62574
51 -5.7349 0.58957
52 -5.7318 0.56619
53 -5.7262 0.52513
54 -5.7227 0.49978
55 -5.7151 0.44616
56 -5.7106 0.41550
57 -5.7074 0.39457
58 -5.7040 0.37236
59 -5.7008 0.35207
60 -5.6974 0.33127
61 -5.6892 0.28299
62 -5.6859 0.26447
63 -5.6739 0.20144
64 -5.6546 0.11583
65 -5.6439 0.07627
66 -5.5851 -0.05020
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.000 0.000 0.000
27.891 38.931 0.000 0.000 0.000 0.000 0.001 0.000
0.000 0.000 4.397 0.001 0.001 8.207 0.001 0.001
0.000 0.000 0.001 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.000 0.000 8.207 0.001 0.001 15.325 0.003 0.002
0.000 0.001 0.001 8.208 -0.000 0.003 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.505 0.192 -0.028 0.008 0.007 0.004 0.002 -0.001
0.192 0.026 0.013 -0.013 -0.005 0.001 -0.000 -0.000
-0.028 0.013 0.485 -0.051 -0.039 0.029 -0.002 -0.001
0.008 -0.013 -0.051 0.449 0.008 -0.001 0.027 -0.000
0.007 -0.005 -0.039 0.008 0.492 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 0.000 0.000
0.002 -0.000 -0.002 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -234.95212 -236.82033 -79.24236 -122.86805 -100.02733 -29.90513
Hartree 764.15840 744.85360 796.22295 -72.96137 -42.80947 -41.44607
E(xc) -296.72464 -296.59035 -296.17941 -0.63967 -0.24305 0.17924
Local -1411.33235 -1375.90401 -1590.26394 197.48908 143.55041 67.63633
n-local -20.85355 -15.81991 -17.77488 4.36520 0.08602 -2.78119
augment 11.47557 11.30427 11.35166 -0.01263 0.09714 0.16145
Kinetic 1169.06957 1150.56052 1163.73756 -3.90854 -1.85325 7.42702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2528298 -12.5099268 -6.2421247 1.4640306 -1.1995315 1.2716404
in kB -4.2895724 -4.0491154 -2.0204021 0.4738660 -0.3882550 0.4115946
external PRESSURE = -3.4530300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.304E+01 -.614E+00 0.789E+01 -.309E+01 0.513E+00 -.806E+01 0.613E-01 0.138E+00 0.253E+00 0.622E-03 0.217E-03 0.357E-03
0.427E+01 -.291E+02 0.934E+02 -.445E+01 0.258E+02 -.845E+02 0.302E+00 0.414E+01 -.112E+02 -.626E-03 -.240E-04 0.335E-03
-.923E+01 0.412E+02 0.167E+01 0.109E+02 -.476E+02 -.150E+01 -.174E+01 0.636E+01 -.142E+00 0.608E-03 0.232E-03 0.151E-03
0.172E+02 -.176E+02 0.114E+02 -.273E+02 0.305E+02 -.176E+02 0.102E+02 -.129E+02 0.624E+01 -.205E-03 -.105E-03 0.722E-04
-.342E+01 -.473E+01 0.863E+01 0.329E+01 0.435E+01 -.919E+01 0.192E+00 0.576E+00 0.889E+00 0.227E-04 0.245E-03 -.495E-03
0.157E+02 -.383E+01 0.177E+02 -.233E+02 0.672E+01 -.350E+02 0.667E+01 -.259E+01 0.153E+02 0.192E-03 -.446E-03 0.113E-05
0.132E+02 -.178E+02 0.184E+02 -.241E+02 0.273E+02 -.285E+02 0.108E+02 -.944E+01 0.996E+01 -.230E-03 -.116E-03 -.543E-04
0.244E+01 -.566E+00 0.304E+02 -.811E+00 -.451E+00 -.481E+02 -.160E+01 0.954E+00 0.171E+02 -.418E-03 -.380E-03 -.284E-03
-.200E+02 0.759E+01 -.121E+01 0.350E+02 -.105E+02 -.785E+01 -.150E+02 0.297E+01 0.907E+01 0.291E-03 0.886E-04 -.270E-03
0.683E+01 0.281E+02 -.708E+02 -.697E+01 -.300E+02 0.755E+02 0.190E+00 0.119E+01 -.241E+01 -.750E-03 0.136E-03 -.448E-03
-.234E+02 -.614E+01 0.168E+02 0.241E+02 0.548E+01 -.169E+02 -.101E+01 0.790E+00 0.361E+00 -.534E-03 -.230E-03 0.262E-03
-.522E+01 0.345E+02 -.184E+02 0.555E+01 -.348E+02 0.183E+02 -.361E+00 0.606E+00 0.355E-01 -.305E-03 -.579E-03 0.431E-03
0.994E+01 -.810E+01 -.155E+01 -.108E+02 0.880E+01 0.264E+01 0.101E+01 -.816E+00 -.129E+01 0.815E-03 0.209E-03 -.302E-03
0.129E+01 -.166E+02 -.142E+02 -.128E+01 0.167E+02 0.136E+02 0.746E-02 -.843E-01 0.556E+00 0.962E-03 -.465E-03 -.640E-03
0.315E+02 -.477E+01 -.218E+02 -.359E+02 0.563E+01 0.244E+02 0.438E+01 -.889E+00 -.266E+01 -.152E-03 0.911E-04 0.878E-04
-.102E+01 -.207E+01 -.648E+00 0.100E+01 0.200E+01 0.666E+00 0.805E-03 0.236E-01 -.242E-02 0.144E-03 -.294E-04 -.206E-04
0.192E+01 0.231E+01 -.462E+00 -.198E+01 -.233E+01 0.467E+00 0.484E-02 0.697E-02 0.230E-01 0.806E-04 0.716E-04 -.364E-04
0.682E+00 -.219E+01 -.357E+01 -.732E+00 0.196E+01 0.335E+01 0.240E-01 -.258E-01 -.417E-01 -.240E-05 0.132E-03 0.900E-04
0.966E+01 -.187E+02 -.207E+00 -.102E+02 0.201E+02 0.457E+00 0.980E+00 -.270E+01 -.327E+00 0.115E-03 0.624E-03 0.143E-03
0.154E+01 -.683E+01 -.488E+01 -.141E+01 0.667E+01 0.456E+01 -.781E-01 0.852E-01 -.688E-01 -.181E-03 -.225E-04 0.105E-03
-.137E+01 -.425E+01 -.229E+01 0.137E+01 0.421E+01 0.230E+01 -.141E-01 0.116E-01 -.105E-01 -.101E-03 0.524E-04 0.114E-04
0.499E+01 -.186E+01 -.376E+02 -.553E+01 0.222E+01 0.438E+02 0.481E+00 -.312E+00 -.560E+01 -.150E-03 -.996E-04 -.148E-04
0.192E+01 -.806E+01 0.323E+01 -.172E+01 0.849E+01 -.352E+01 -.594E+00 0.100E+01 0.330E+00 -.370E-04 0.899E-03 0.840E-04
0.627E+01 0.135E+01 -.147E+01 -.607E+01 -.134E+01 0.146E+01 -.336E-01 -.102E-01 -.215E-01 0.384E-03 -.123E-04 -.107E-04
-.229E+02 0.205E+02 -.219E+02 0.262E+02 -.235E+02 0.251E+02 -.310E+01 0.304E+01 -.313E+01 -.230E-03 0.131E-03 -.166E-03
-.155E+02 0.676E+01 -.387E+02 0.190E+02 -.822E+01 0.464E+02 -.260E+01 0.118E+01 -.580E+01 0.629E-03 -.325E-03 0.123E-02
0.828E+01 -.252E+01 0.388E+01 -.780E+01 0.246E+01 -.396E+01 0.245E+01 -.349E+00 -.398E+00 -.429E-03 0.182E-03 0.162E-03
0.105E+01 -.715E+00 0.253E+01 -.102E+01 0.630E+00 -.246E+01 0.377E-02 -.457E-02 0.686E-02 -.318E-04 -.647E-04 0.179E-05
0.140E+01 -.219E+00 0.173E+01 -.140E+01 0.241E+00 -.173E+01 0.522E-02 0.120E-01 0.122E-01 -.123E-03 -.866E-06 0.300E-05
-.121E+01 -.282E+01 -.192E+01 0.112E+01 0.263E+01 0.186E+01 0.128E-01 0.765E-02 -.366E-01 -.143E-03 0.269E-04 -.484E-04
0.306E+01 0.262E+00 -.842E+00 -.296E+01 -.200E+00 0.815E+00 0.375E-01 0.176E-01 -.177E-01 -.203E-03 -.105E-03 0.108E-03
-.321E+01 -.760E+00 0.303E+01 0.327E+01 0.521E+00 -.278E+01 -.101E-01 -.227E-01 0.262E-01 0.329E-03 -.131E-03 -.287E-04
-.396E+00 0.472E+00 0.326E+01 0.446E+00 -.472E+00 -.325E+01 -.526E-02 0.123E-01 0.202E-01 -.367E-04 0.756E-04 -.727E-04
0.129E+01 -.254E+01 -.115E+01 -.130E+01 0.253E+01 0.115E+01 0.143E-02 -.420E-02 -.127E-01 -.366E-04 -.211E-04 0.455E-04
-.187E+01 -.370E+01 0.145E+01 0.171E+01 0.389E+01 -.164E+01 -.279E-01 0.105E-01 -.628E-01 0.252E-03 -.240E-03 0.641E-04
-.986E+01 -.414E+01 -.109E+02 0.982E+01 0.390E+01 0.111E+02 -.650E+00 -.918E-01 -.947E+00 -.386E-03 0.135E-03 -.518E-04
-.135E+02 0.192E+01 0.167E+02 0.129E+02 -.182E+01 -.164E+02 -.167E+01 0.428E+00 0.132E+01 -.294E-03 0.161E-03 0.122E-03
-.215E+02 0.291E+02 -.131E+02 0.245E+02 -.329E+02 0.149E+02 -.300E+01 0.386E+01 -.190E+01 -.139E-03 0.107E-03 -.403E-04
-----------------------------------------------------------------------------------------------
-.621E+01 0.283E+01 -.255E+02 0.142E-13 0.000E+00 0.178E-13 0.623E+01 -.283E+01 0.255E+02 -.295E-03 0.418E-03 0.882E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.015636 0.038304 0.089870
20.22906 2.90866 6.67325 0.120021 0.886192 -2.226632
8.53565 2.45527 10.70846 -0.073793 -0.032043 0.031046
21.91970 7.82220 1.21415 0.039379 -0.029782 0.023296
2.84258 15.35753 7.85602 0.060706 0.192851 0.331644
3.23156 12.12138 10.47834 -0.970339 0.294133 -2.002584
15.09193 11.80605 9.20927 -0.145272 0.049982 -0.139015
0.69094 10.09092 5.68291 0.028903 -0.062699 -0.575349
11.64638 4.83169 3.09504 -0.027830 0.025420 0.017446
20.20399 2.36863 8.21681 0.051245 -0.724306 2.322083
16.67469 4.95434 12.52287 -0.320924 0.129137 0.248086
14.85526 2.59293 0.30202 -0.039044 0.254654 -0.065687
8.94693 7.91648 12.91787 0.118592 -0.118267 -0.201753
8.33926 10.22366 17.35110 0.016959 0.015565 0.045741
10.68491 5.02637 3.68373 0.035170 -0.022221 -0.054941
10.04520 13.99227 1.05085 -0.021297 -0.046593 0.016017
6.06959 3.79700 2.14368 -0.051860 -0.016806 0.027650
3.18099 3.13553 10.41934 -0.026577 -0.261219 -0.266152
7.89286 4.65374 10.75633 0.442059 -1.336940 -0.077447
14.37019 5.79954 14.54188 0.042894 -0.079732 -0.395351
16.70871 9.51423 14.69054 -0.016480 -0.023766 -0.007621
0.59662 10.15269 6.79457 -0.067094 0.046824 0.582935
8.20697 3.79795 10.66755 -0.391228 1.442991 0.039983
5.17874 7.69569 13.59110 0.164031 0.006953 -0.034042
15.75216 11.16308 9.87343 0.156555 0.024308 0.039567
3.66351 11.93083 11.43792 0.891160 -0.284832 1.947800
11.68520 7.35781 11.95179 2.927932 -0.405286 -0.475937
15.09117 14.95150 6.85466 0.033576 -0.090016 0.077610
17.91639 8.91715 6.54205 0.006918 0.033687 0.021648
-0.08046 6.00286 9.21840 -0.082533 -0.183342 -0.100350
0.32405 9.63747 12.02586 0.136967 0.079396 -0.044770
6.80848 13.64607 8.56433 0.052759 -0.261853 0.276647
2.30984 2.14955 3.50773 0.043791 0.012882 0.034342
2.29819 12.65869 0.57993 -0.004695 -0.010040 -0.015091
8.22697 11.33015 10.58155 -0.188010 0.199674 -0.250882
12.50223 7.39682 12.88011 -0.688889 -0.332890 -0.771284
12.54558 7.16071 11.33614 -2.225265 0.525602 1.588332
0.57480 6.98135 1.62852 -0.044124 0.064076 -0.056856
-----------------------------------------------------------------------------------
total drift: 0.020044 -0.002805 -0.001449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3995030049 eV
energy without entropy= -52.9876923520 energy(sigma->0) = -53.92889945
d Force =-0.2962877E+00[-0.332E+00,-0.261E+00] d Energy =-0.3011902E+00 0.490E-02
d Force =-0.5783561E+01[-0.573E+01,-0.584E+01] d Ewald =-0.5787261E+01 0.370E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.219E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 34.0444
eigenvalue spectrum of G is229.1389199.3305 24.0393 24.0393 9.0943 9.0943 7.0718 3.3874 1.7063 1.7063
0.5631 0.1737 0.6747 0.4494 0.1972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8799194E-01 (-0.4060713E+01)
number of electron 88.0000052 magnetization
augmentation part 1.9172472 magnetization
free energy = -0.543115205314E+02 energy without entropy= -0.528896731823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3340196E+01 (-0.8986740E+00)
number of electron 88.0000047 magnetization
augmentation part 2.0949663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0327
0.0327
free energy = -0.576517164847E+02 energy without entropy= -0.570925936192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1602877E+01 (-0.5200850E+00)
number of electron 88.0000044 magnetization
augmentation part 1.8942502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0482
0.0697 0.0267
free energy = -0.560488392873E+02 energy without entropy= -0.550962687863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4283735E+00 (-0.7008967E+00)
number of electron 88.0000104 magnetization
augmentation part 2.1296053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0518
0.1099 0.0228 0.0228
free energy = -0.556204658288E+02 energy without entropy= -0.549083040996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9734904E+00 (-0.2367184E+00)
number of electron 88.0000039 magnetization
augmentation part 1.9535188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0552
0.1423 0.0380 0.0202 0.0202
free energy = -0.546469754084E+02 energy without entropy= -0.534423436377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3069448E-02 (-0.2468063E+00)
number of electron 88.0000035 magnetization
augmentation part 1.6291704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0605
0.1901 0.0533 0.0254 0.0168 0.0168
free energy = -0.546500448566E+02 energy without entropy= -0.533592135656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2993089E+00 (-0.1034277E+00)
number of electron 88.0000055 magnetization
augmentation part 2.0531215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0599
0.1824 0.0793 0.0432 0.0199 0.0199 0.0149
free energy = -0.543507359159E+02 energy without entropy= -0.530765571084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6732257E-01 (-0.9296967E-01)
number of electron 88.0000055 magnetization
augmentation part 1.9912739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
0.2650 0.2650 0.0444 0.0347 0.0189 0.0189 0.0150
free energy = -0.544180584873E+02 energy without entropy= -0.531811048387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2901694E+00 (-0.1257321E+00)
number of electron 88.0000027 magnetization
augmentation part 0.9599202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1001
0.3227 0.3227 0.0476 0.0357 0.0187 0.0187 0.0148 0.0200
free energy = -0.547082279222E+02 energy without entropy= -0.530946306038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2780871E+00 (-0.1281895E+00)
number of electron 88.0000056 magnetization
augmentation part 2.2010365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.5124 0.2433 0.0797 0.0386 0.0386 0.0188 0.0188 0.0147 0.0174
free energy = -0.544301408254E+02 energy without entropy= -0.531037349687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2108611E-01 (-0.5832667E-01)
number of electron 88.0000052 magnetization
augmentation part 1.8827639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1131
0.5996 0.1722 0.1722 0.0435 0.0370 0.0370 0.0188 0.0188 0.0147 0.0169
free energy = -0.544090547188E+02 energy without entropy= -0.529961650772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3512370E-01 (-0.4530729E-01)
number of electron 88.0000051 magnetization
augmentation part 1.9546692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1199
0.6384 0.2145 0.2145 0.0710 0.0434 0.0364 0.0319 0.0188 0.0188 0.0147
0.0168
free energy = -0.543739310205E+02 energy without entropy= -0.529838811306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9643926E-02 (-0.3176253E-01)
number of electron 88.0000054 magnetization
augmentation part 1.9226852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1253
0.6259 0.2781 0.2781 0.0963 0.0500 0.0371 0.0371 0.0314 0.0188 0.0188
0.0147 0.0168
free energy = -0.543835749469E+02 energy without entropy= -0.530245677030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4872836E-02 (-0.2133449E-01)
number of electron 88.0000057 magnetization
augmentation part 2.0431669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1237
0.4879 0.4879 0.2275 0.1259 0.0641 0.0405 0.0405 0.0329 0.0322 0.0188
0.0188 0.0147 0.0168
free energy = -0.543787021111E+02 energy without entropy= -0.529889483741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7156764E-02 (-0.8579555E-02)
number of electron 88.0000055 magnetization
augmentation part 1.9975764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1332
0.5771 0.5771 0.1793 0.1793 0.0868 0.0498 0.0432 0.0379 0.0334 0.0314
0.0188 0.0188 0.0147 0.0168
free energy = -0.543715453471E+02 energy without entropy= -0.530263320463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8066694E-03 (-0.5315478E-02)
number of electron 88.0000054 magnetization
augmentation part 1.9744755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1504
0.6958 0.6958 0.2121 0.2121 0.1080 0.0699 0.0495 0.0411 0.0380 0.0321
0.0321 0.0188 0.0188 0.0147 0.0168
free energy = -0.543707386776E+02 energy without entropy= -0.529814303470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1747579E-02 (-0.5866601E-02)
number of electron 88.0000053 magnetization
augmentation part 1.9404498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.8150 0.8150 0.2375 0.2375 0.1356 0.0860 0.0551 0.0188 0.0188 0.0147
0.0168 0.0430 0.0412 0.0372 0.0321 0.0321
free energy = -0.543689910990E+02 energy without entropy= -0.529663116417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2059790E-03 (-0.5650694E-02)
number of electron 88.0000051 magnetization
augmentation part 1.8882502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
1.0378 1.0378 0.3140 0.2193 0.2193 0.0984 0.0727 0.0507 0.0188 0.0188
0.0147 0.0168 0.0414 0.0400 0.0364 0.0319 0.0325
free energy = -0.543687851200E+02 energy without entropy= -0.529617715057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 19) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.9090069E-02 (-0.6518055E-02)
number of electron 88.0000050 magnetization
augmentation part 1.8942715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2204
1.4137 1.1022 0.4778 0.2165 0.2165 0.1065 0.0827 0.0566 0.0188 0.0188
0.0147 0.0168 0.0442 0.0442 0.0321 0.0321 0.0372 0.0365
free energy = -0.543778751890E+02 energy without entropy= -0.529329164373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9182100E-02 (-0.6621011E-02)
number of electron 88.0000050 magnetization
augmentation part 1.8812056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2208
1.7079 0.9288 0.5166 0.2159 0.2159 0.1060 0.0926 0.0654 0.0188 0.0188
0.0147 0.0168 0.0531 0.0432 0.0432 0.0320 0.0323 0.0364 0.0364
free energy = -0.543686930887E+02 energy without entropy= -0.529328229048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3254264E-02 (-0.1220216E-02)
number of electron 88.0000051 magnetization
augmentation part 1.8989275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2230
1.8185 0.8126 0.5694 0.2226 0.2226 0.2117 0.1131 0.0844 0.0619 0.0520
0.0188 0.0188 0.0147 0.0168 0.0430 0.0430 0.0321 0.0321 0.0364 0.0364
free energy = -0.543654388247E+02 energy without entropy= -0.529379266015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1625698E-02 (-0.9844685E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9248896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
1.8503 0.7630 0.6029 0.2642 0.2267 0.2267 0.1137 0.0858 0.0650 0.0147
0.0188 0.0188 0.0168 0.0539 0.0465 0.0426 0.0426 0.0321 0.0321 0.0363
0.0363
free energy = -0.543670645229E+02 energy without entropy= -0.529522133893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 23) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5835775E-03 (-0.9758270E-03)
number of electron 88.0000053 magnetization
augmentation part 1.9344677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
1.9446 0.8029 0.4755 0.4755 0.2292 0.2292 0.1846 0.1107 0.0844 0.0618
0.0519 0.0188 0.0188 0.0147 0.0168 0.0430 0.0430 0.0321 0.0321 0.0365
0.0365 0.0360
free energy = -0.543664809454E+02 energy without entropy= -0.529606175040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1192067E-02 (-0.5744566E-03)
number of electron 88.0000053 magnetization
augmentation part 1.9356432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
2.0751 0.8895 0.5862 0.5862 0.2289 0.2289 0.2159 0.1121 0.0850 0.0642
0.0188 0.0188 0.0147 0.0168 0.0576 0.0518 0.0430 0.0430 0.0321 0.0321
0.0364 0.0364 0.0351
free energy = -0.543676730129E+02 energy without entropy= -0.529619317403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8535078E-03 (-0.4207262E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9230879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2374
2.0986 0.8895 0.6161 0.6161 0.2282 0.2282 0.2280 0.1116 0.1029 0.0832
0.0627 0.0147 0.0188 0.0188 0.0168 0.0542 0.0515 0.0430 0.0430 0.0321
0.0321 0.0364 0.0364 0.0350
free energy = -0.543668195051E+02 energy without entropy= -0.529492822606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 26) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1143659E-03 (-0.1266980E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9241622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
2.1301 0.8482 0.7222 0.7222 0.3444 0.2274 0.2274 0.1986 0.1122 0.0847
0.0688 0.0623 0.0188 0.0188 0.0147 0.0168 0.0518 0.0517 0.0430 0.0430
0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543669338710E+02 energy without entropy= -0.529522631949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1309836E-03 (-0.1069639E-03)
number of electron 88.0000052 magnetization
augmentation part 1.9264526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
2.1687 0.8598 0.8598 0.7707 0.4244 0.2277 0.2277 0.2046 0.1121 0.0849
0.0849 0.0636 0.0147 0.0188 0.0188 0.0168 0.0583 0.0522 0.0494 0.0430
0.0430 0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543670648546E+02 energy without entropy= -0.529522985031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1762294E-03 (-0.6508088E-04)
number of electron 88.0000052 magnetization
augmentation part 1.9268692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2524
2.1755 0.8929 0.8929 0.7651 0.3780 0.2280 0.2280 0.2148 0.2148 0.1128
0.0863 0.0771 0.0633 0.0188 0.0188 0.0147 0.0168 0.0576 0.0518 0.0497
0.0430 0.0430 0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543668886252E+02 energy without entropy= -0.529536892325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 29) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3186237E-04 (-0.1731813E-04)
number of electron 88.0000052 magnetization
augmentation part 1.9260122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
2.1888 0.9178 0.9178 0.7719 0.3740 0.3740 0.2289 0.2289 0.2126 0.1128
0.0871 0.0777 0.0147 0.0188 0.0188 0.0168 0.0647 0.0616 0.0561 0.0520
0.0493 0.0430 0.0430 0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543669204876E+02 energy without entropy= -0.529530059954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 30) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2258244E-04 (-0.1564214E-04)
number of electron 88.0000052 magnetization
augmentation part 1.9232480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2615
2.2068 0.9607 0.9607 0.7606 0.4605 0.4605 0.2284 0.2284 0.2435 0.1924
0.1125 0.0854 0.0807 0.0147 0.0188 0.0188 0.0168 0.0634 0.0586 0.0522
0.0516 0.0492 0.0430 0.0430 0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543668979051E+02 energy without entropy= -0.529517607894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 31) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2818239E-04 (-0.6777355E-05)
number of electron 88.0000052 magnetization
augmentation part 1.9213493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2713
2.2340 1.0475 1.0475 0.7238 0.5759 0.5759 0.3088 0.2278 0.2278 0.2024
0.1126 0.0875 0.0875 0.0775 0.0634 0.0147 0.0188 0.0188 0.0168 0.0583
0.0524 0.0512 0.0494 0.0430 0.0430 0.0321 0.0321 0.0364 0.0364 0.0351
free energy = -0.543669260875E+02 energy without entropy= -0.529502016760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 32) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.8545255E-05 (-0.1543841E-04)
number of electron 88.0000052 magnetization
augmentation part 1.9206550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2766
2.2615 1.1351 1.1351 0.6951 0.6442 0.6442 0.3394 0.2277 0.2277 0.2025
0.1214 0.1124 0.0859 0.0793 0.0147 0.0188 0.0188 0.0168 0.0636 0.0612
0.0583 0.0517 0.0517 0.0490 0.0430 0.0430 0.0321 0.0321 0.0364 0.0364
0.0351
free energy = -0.543669346328E+02 energy without entropy= -0.529500865559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 33) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1802196E-04 (-0.6803306E-05)
number of electron 88.0000052 magnetization
augmentation part 1.9211859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
2.3156 1.2617 1.2617 0.7407 0.7373 0.7373 0.3730 0.3542 0.2280 0.2280
0.2075 0.1161 0.1118 0.0857 0.0799 0.0147 0.0188 0.0188 0.0168 0.0634
0.0591 0.0565 0.0521 0.0512 0.0492 0.0430 0.0430 0.0321 0.0321 0.0364
0.0364 0.0351
free energy = -0.543669166108E+02 energy without entropy= -0.529504232420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 34) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2060757E-04 (-0.7830681E-05)
number of electron 88.0000052 magnetization
augmentation part 1.9252319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
2.3573 1.2857 1.2857 0.7781 0.7396 0.7396 0.4268 0.3476 0.2280 0.2280
0.2069 0.1177 0.1119 0.0857 0.0799 0.0188 0.0188 0.0147 0.0168 0.0321
0.0321 0.0364 0.0364 0.0351 0.0430 0.0430 0.0635 0.0618 0.0582 0.0554
0.0491 0.0519 0.0514
free energy = -0.543669372184E+02 energy without entropy= -0.529526196276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 35) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3517793E-05 (-0.4413459E-05)
number of electron 88.0000052 magnetization
augmentation part 1.9252319 magnetization
free energy = -0.543669337006E+02 energy without entropy= -0.529539165988E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0775 2 -94.1806 3 -62.4568 4 -62.1035 5 -62.9486
6 -61.9011 7 -62.0519 8 -61.9627 9 -62.0883 10 -59.9495
11 -80.0601 12 -80.0674 13 -79.8522 14 -79.9592 15 -43.4004
16 -41.8161 17 -41.4944 18 -41.4454 19 -43.8159 20 -41.9844
21 -41.6631 22 -43.5247 23 -43.8846 24 -41.7146 25 -43.3999
26 -44.2098 27 -44.1638 28 -41.6700 29 -41.4488 30 -41.6793
31 -41.4980 32 -41.6083 33 -41.4815 34 -41.5768 35 -41.6950
36 -44.0894 37 -44.0807 38 -43.3214
E-fermi : -5.7855 XC(G=0): -2.0813 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6851 2.00000
2 -20.6775 2.00000
3 -20.6465 2.00000
4 -20.6119 2.00000
5 -16.8133 2.00000
6 -16.4357 2.00000
7 -16.3715 2.00000
8 -16.3667 2.00000
9 -16.3225 2.00000
10 -16.0455 2.00000
11 -15.6080 2.00000
12 -14.2448 2.00000
13 -13.1055 2.00000
14 -12.7121 2.00000
15 -10.9129 2.00000
16 -8.9636 2.00000
17 -8.0798 2.00000
18 -8.0599 2.00000
19 -8.0561 2.00000
20 -8.0510 2.00000
21 -8.0451 2.00000
22 -6.1965 2.01333
23 -6.0963 2.05041
24 -6.0436 2.06970
25 -5.9550 2.00237
26 -5.9180 1.89206
27 -5.9015 1.82166
28 -5.8907 1.76808
29 -5.8781 1.69795
30 -5.8743 1.67568
31 -5.8671 1.63112
32 -5.8627 1.60263
33 -5.8592 1.57914
34 -5.8511 1.52310
35 -5.8470 1.49436
36 -5.8392 1.43631
37 -5.8356 1.40935
38 -5.8331 1.39030
39 -5.8302 1.36802
40 -5.8170 1.26248
41 -5.8011 1.13141
42 -5.7987 1.11140
43 -5.7875 1.01707
44 -5.7772 0.92959
45 -5.7742 0.90427
46 -5.7708 0.87602
47 -5.7626 0.80738
48 -5.7611 0.79519
49 -5.7569 0.76046
50 -5.7413 0.63599
51 -5.7361 0.59566
52 -5.7323 0.56666
53 -5.7261 0.52078
54 -5.7208 0.48260
55 -5.7159 0.44875
56 -5.7111 0.41596
57 -5.7076 0.39303
58 -5.7042 0.37067
59 -5.6993 0.34019
60 -5.6967 0.32405
61 -5.6899 0.28416
62 -5.6858 0.26138
63 -5.6742 0.20063
64 -5.6571 0.12403
65 -5.6417 0.06727
66 -5.5831 -0.05265
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.984 27.891 0.000 0.000 0.000 0.000 0.000 0.000
27.891 38.931 0.000 0.000 0.000 0.000 0.001 0.000
0.000 0.000 4.397 0.001 0.001 8.207 0.002 0.001
0.000 0.000 0.001 4.398 -0.000 0.002 8.208 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.000 0.000 8.207 0.002 0.001 15.325 0.003 0.002
0.000 0.001 0.002 8.208 -0.000 0.003 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.029 0.009 0.007 0.004 0.002 -0.001
0.192 0.026 0.013 -0.013 -0.005 0.001 -0.000 -0.000
-0.029 0.013 0.486 -0.052 -0.039 0.029 -0.002 -0.001
0.009 -0.013 -0.052 0.451 0.009 -0.002 0.027 -0.000
0.007 -0.005 -0.039 0.009 0.493 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.002 -0.001 0.002 0.000 0.000
0.002 -0.000 -0.002 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.90561 -239.58414 -74.10824 -120.30904 -94.74491 -33.64476
Hartree 763.01123 743.11724 799.73339 -71.12213 -40.43028 -43.80946
E(xc) -296.82767 -296.68239 -296.26447 -0.63647 -0.21986 0.17361
Local -1408.05432 -1371.15039 -1598.74894 193.06880 135.95724 73.70660
n-local -21.02540 -16.13746 -18.15674 4.38256 0.03269 -3.04111
augment 11.49043 11.33541 11.37582 -0.00356 0.10120 0.15175
Kinetic 1169.56613 1150.97731 1164.80014 -4.06309 -1.89246 7.78732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8389118 -12.2181094 -5.4627308 1.3170574 -1.1963892 1.3239571
in kB -4.1555987 -3.9546622 -1.7681340 0.4262949 -0.3872379 0.4285281
external PRESSURE = -3.2927983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.311E+01 -.590E+00 0.768E+01 -.315E+01 0.492E+00 -.784E+01 0.606E-01 0.146E+00 0.234E+00 -.618E-02 -.750E-02 0.906E-02
0.202E+01 -.272E+02 0.938E+02 -.241E+01 0.241E+02 -.848E+02 0.553E+00 0.395E+01 -.111E+02 0.825E-02 -.359E-02 0.389E-02
-.965E+01 0.418E+02 0.147E+01 0.114E+02 -.483E+02 -.125E+01 -.182E+01 0.640E+01 -.169E+00 -.964E-02 0.268E-02 -.392E-02
0.171E+02 -.176E+02 0.115E+02 -.272E+02 0.304E+02 -.177E+02 0.102E+02 -.129E+02 0.627E+01 0.405E-02 0.227E-02 -.976E-03
-.298E+01 -.515E+01 0.886E+01 0.281E+01 0.479E+01 -.948E+01 0.256E+00 0.527E+00 0.956E+00 0.239E-02 0.176E-02 0.120E-01
0.161E+02 -.307E+01 0.188E+02 -.240E+02 0.552E+01 -.367E+02 0.659E+01 -.209E+01 0.153E+02 0.256E-02 -.112E-02 0.656E-02
0.131E+02 -.179E+02 0.185E+02 -.240E+02 0.275E+02 -.287E+02 0.107E+02 -.950E+01 0.100E+02 0.101E-02 -.300E-03 0.121E-02
0.258E+01 -.549E-02 0.302E+02 -.107E+01 -.150E+01 -.478E+02 -.149E+01 0.143E+01 0.171E+02 0.290E-02 0.809E-03 0.204E-02
-.202E+02 0.779E+01 -.108E+01 0.353E+02 -.108E+02 -.803E+01 -.150E+02 0.303E+01 0.908E+01 -.539E-02 -.342E-02 0.661E-02
0.790E+01 0.271E+02 -.709E+02 -.816E+01 -.290E+02 0.757E+02 0.245E+00 0.121E+01 -.246E+01 0.110E-01 -.252E-02 -.233E-02
-.228E+02 -.598E+01 0.160E+02 0.234E+02 0.533E+01 -.161E+02 -.974E+00 0.773E+00 0.334E+00 0.367E-02 0.505E-02 -.105E-02
-.536E+01 0.341E+02 -.180E+02 0.569E+01 -.344E+02 0.179E+02 -.370E+00 0.637E+00 0.324E-01 -.762E-02 -.232E-02 0.753E-02
0.102E+02 -.824E+01 -.162E+01 -.111E+02 0.895E+01 0.271E+01 0.104E+01 -.819E+00 -.127E+01 -.130E-01 -.680E-02 -.205E-01
0.126E+01 -.167E+02 -.138E+02 -.124E+01 0.168E+02 0.133E+02 -.234E-02 -.105E+00 0.570E+00 -.106E-01 0.459E-02 -.846E-03
0.316E+02 -.488E+01 -.219E+02 -.360E+02 0.579E+01 0.245E+02 0.441E+01 -.914E+00 -.269E+01 0.725E-02 -.333E-02 -.329E-02
-.958E+00 -.199E+01 -.626E+00 0.939E+00 0.192E+01 0.645E+00 0.643E-03 0.235E-01 -.257E-02 -.582E-03 0.305E-02 -.139E-02
0.195E+01 0.233E+01 -.465E+00 -.200E+01 -.236E+01 0.470E+00 0.468E-02 0.682E-02 0.230E-01 -.262E-03 -.787E-03 0.174E-03
0.822E+00 -.221E+01 -.356E+01 -.868E+00 0.197E+01 0.334E+01 0.243E-01 -.263E-01 -.423E-01 0.804E-03 0.658E-03 -.184E-03
0.984E+01 -.191E+02 -.212E+00 -.104E+02 0.206E+02 0.500E+00 0.101E+01 -.278E+01 -.339E+00 -.122E-02 -.573E-02 -.238E-02
0.141E+01 -.681E+01 -.470E+01 -.127E+01 0.661E+01 0.440E+01 -.755E-01 0.814E-01 -.636E-01 -.214E-02 0.223E-02 0.164E-02
-.136E+01 -.423E+01 -.229E+01 0.135E+01 0.419E+01 0.229E+01 -.142E-01 0.114E-01 -.105E-01 0.861E-03 0.677E-03 0.319E-03
0.471E+01 -.298E+01 -.375E+02 -.521E+01 0.351E+01 0.436E+02 0.440E+00 -.465E+00 -.557E+01 0.142E-02 0.283E-03 -.890E-03
0.224E+01 -.811E+01 0.349E+01 -.203E+01 0.851E+01 -.385E+01 -.587E+00 0.104E+01 0.363E+00 -.292E-03 -.912E-02 -.124E-02
0.626E+01 0.129E+01 -.145E+01 -.606E+01 -.127E+01 0.144E+01 -.336E-01 -.102E-01 -.215E-01 -.307E-02 -.499E-03 -.271E-02
-.228E+02 0.206E+02 -.221E+02 0.261E+02 -.237E+02 0.253E+02 -.309E+01 0.307E+01 -.316E+01 0.931E-03 -.116E-03 0.630E-03
-.156E+02 0.589E+01 -.396E+02 0.195E+02 -.729E+01 0.484E+02 -.272E+01 0.107E+01 -.614E+01 -.614E-02 0.259E-02 -.134E-01
0.822E+01 -.249E+01 0.437E+01 -.773E+01 0.244E+01 -.441E+01 0.244E+01 -.328E+00 -.280E+00 0.462E-03 -.750E-03 -.203E-02
0.105E+01 -.673E+00 0.251E+01 -.102E+01 0.591E+00 -.244E+01 0.363E-02 -.419E-02 0.646E-02 0.221E-04 -.522E-04 0.914E-04
0.142E+01 -.259E+00 0.175E+01 -.142E+01 0.280E+00 -.174E+01 0.528E-02 0.122E-01 0.122E-01 0.111E-02 0.699E-03 -.433E-03
-.132E+01 -.290E+01 -.194E+01 0.122E+01 0.270E+01 0.187E+01 0.126E-01 0.616E-02 -.383E-01 0.367E-02 -.766E-03 0.353E-03
0.301E+01 0.231E+00 -.851E+00 -.292E+01 -.172E+00 0.826E+00 0.370E-01 0.174E-01 -.174E-01 0.283E-02 0.146E-02 -.518E-03
-.330E+01 -.765E+00 0.300E+01 0.336E+01 0.524E+00 -.275E+01 -.110E-01 -.227E-01 0.268E-01 -.168E-02 0.982E-03 0.218E-02
-.354E+00 0.513E+00 0.319E+01 0.405E+00 -.511E+00 -.318E+01 -.522E-02 0.124E-01 0.200E-01 0.323E-03 -.883E-04 0.541E-03
0.127E+01 -.253E+01 -.113E+01 -.127E+01 0.253E+01 0.113E+01 0.132E-02 -.423E-02 -.125E-01 -.172E-03 -.991E-04 -.168E-02
-.191E+01 -.357E+01 0.133E+01 0.175E+01 0.377E+01 -.152E+01 -.283E-01 0.106E-01 -.626E-01 -.283E-02 0.105E-02 -.109E-02
-.101E+02 -.419E+01 -.112E+02 0.999E+01 0.397E+01 0.114E+02 -.697E+00 -.992E-01 -.101E+01 0.106E-02 -.163E-03 -.213E-03
-.134E+02 0.192E+01 0.164E+02 0.128E+02 -.183E+01 -.162E+02 -.162E+01 0.417E+00 0.127E+01 -.732E-03 -.157E-03 -.121E-02
-.215E+02 0.290E+02 -.131E+02 0.244E+02 -.327E+02 0.149E+02 -.299E+01 0.384E+01 -.190E+01 -.700E-03 0.230E-02 -.122E-02
-----------------------------------------------------------------------------------------------
-.643E+01 0.238E+01 -.251E+02 0.107E-13 0.711E-14 -.959E-13 0.645E+01 -.236E+01 0.251E+02 -.157E-01 -.161E-01 -.874E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.015371 0.040989 0.082952
20.22817 2.91715 6.68346 0.166178 0.849924 -2.218425
8.54528 2.47348 10.71755 -0.048093 -0.112984 0.045195
21.91895 7.82180 1.21370 0.065005 -0.061680 0.038975
2.89241 15.34043 7.86881 0.085652 0.174321 0.352802
3.22469 12.11600 10.46169 -1.254981 0.357121 -2.683969
15.09658 11.80468 9.20884 -0.168426 0.074441 -0.163313
0.68509 10.06329 5.67983 0.020445 -0.077769 -0.531998
11.64373 4.83035 3.09671 0.044849 0.010729 -0.027240
20.16834 2.40378 8.23623 -0.002978 -0.665877 2.316249
16.70426 4.94885 12.50573 -0.310406 0.126762 0.234611
14.85389 2.58484 0.31027 -0.043431 0.264637 -0.064991
8.94741 7.90116 12.93983 0.135868 -0.118168 -0.194112
8.36196 10.20444 17.38694 0.008747 0.010087 0.048212
10.68589 5.02824 3.68417 -0.035197 -0.007543 -0.011995
10.05110 13.99891 1.05128 -0.019189 -0.043507 0.015122
6.07047 3.79715 2.14285 -0.052690 -0.017437 0.027847
3.23147 3.09905 10.44155 -0.021075 -0.268303 -0.269631
7.89328 4.64869 10.75697 0.410871 -1.243126 -0.053706
14.37109 5.79228 14.55358 0.055432 -0.108949 -0.354986
16.70907 9.51547 14.69118 -0.016038 -0.024107 -0.007411
0.59841 10.15613 6.79143 -0.059390 0.059624 0.539582
8.20387 3.80204 10.66662 -0.384395 1.430052 0.010205
5.17259 7.69485 13.59335 0.161142 0.005841 -0.032449
15.75019 11.15953 9.87450 0.180156 -0.003746 0.067291
3.64665 11.95528 11.41124 1.178313 -0.335037 2.615724
11.68981 7.36018 11.95197 2.924873 -0.384616 -0.327276
15.09009 14.95915 6.84862 0.033124 -0.086213 0.074384
17.91697 8.91607 6.54118 0.008335 0.033683 0.021754
-0.14333 6.02438 9.17904 -0.091631 -0.196257 -0.109248
0.31621 9.63296 12.02580 0.134459 0.077703 -0.043239
6.79969 13.63666 8.55153 0.047876 -0.263335 0.281466
2.31148 2.15454 3.49566 0.045432 0.014490 0.030076
2.29768 12.65957 0.58369 -0.004479 -0.010079 -0.014196
8.22440 11.35117 10.57060 -0.193563 0.208862 -0.260245
12.47478 7.40866 12.88016 -0.803115 -0.315679 -0.863322
12.55391 7.15941 11.32854 -2.144049 0.508918 1.502197
0.57520 6.98062 1.63051 -0.069005 0.096228 -0.072897
-----------------------------------------------------------------------------------
total drift: 0.007251 0.002785 -0.000293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3669337006 eV
energy without entropy= -52.9539165988 energy(sigma->0) = -53.89592800
d Force =-0.3246388E-01[-0.321E-01,-0.328E-01] d Energy =-0.3256930E-01 0.105E-03
d Force =-0.4162470E+00[-0.429E+00,-0.404E+00] d Ewald =-0.4168349E+00 0.588E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.251E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 60.5509
eigenvalue spectrum of G is606.9060187.8546 68.7460 13.6259 13.6259 5.5225 5.5225 0.4421 1.3137 1.3137
0.9877 0.9877 0.1361 0.6398 0.6398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1326502E+00 (-0.1054535E+01)
number of electron 88.0000028 magnetization
augmentation part 1.9015124 magnetization
free energy = -0.544995873725E+02 energy without entropy= -0.530696891514E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3154778E+01 (-0.5743051E+00)
number of electron 88.0000007 magnetization
augmentation part 2.5124996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0500
0.0500
free energy = -0.576543650716E+02 energy without entropy= -0.568584121682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2285615E+01 (-0.4998585E+00)
number of electron 88.0000048 magnetization
augmentation part 2.1178081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0465
0.0639 0.0291
free energy = -0.553687500067E+02 energy without entropy= -0.546759529137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5438639E-01 (-0.3189556E+00)
number of electron 88.0000021 magnetization
augmentation part 1.1468188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0665
0.1467 0.0355 0.0171
free energy = -0.554231363999E+02 energy without entropy= -0.542756922435E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5158949E+00 (-0.1801493E+00)
number of electron 88.0000011 magnetization
augmentation part 2.2044413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0612
0.1576 0.0452 0.0244 0.0174
free energy = -0.549072414832E+02 energy without entropy= -0.538015982565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3187362E+00 (-0.1723605E+00)
number of electron 88.0000039 magnetization
augmentation part 1.9840744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0528
0.1492 0.0500 0.0310 0.0170 0.0170
free energy = -0.545885052572E+02 energy without entropy= -0.533036180605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6431194E-01 (-0.6538166E-01)
number of electron 88.0000020 magnetization
augmentation part 1.9035181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0483
0.0958 0.0958 0.0336 0.0336 0.0156 0.0156
free energy = -0.545241933199E+02 energy without entropy= -0.532214164536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1555737E-01 (-0.2851816E-01)
number of electron 88.0000031 magnetization
augmentation part 2.1574767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0552
0.1300 0.1300 0.0382 0.0382 0.0181 0.0181 0.0140
free energy = -0.545397506881E+02 energy without entropy= -0.533418831152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9293030E-02 (-0.3362972E-01)
number of electron 88.0000024 magnetization
augmentation part 1.7952199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0603
0.1593 0.1593 0.0431 0.0431 0.0300 0.0167 0.0167 0.0139
free energy = -0.545304576584E+02 energy without entropy= -0.531183630334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8133831E-02 (-0.4254500E-01)
number of electron 88.0000029 magnetization
augmentation part 1.7099968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0563
0.1584 0.1584 0.0463 0.0463 0.0289 0.0215 0.0166 0.0166 0.0135
free energy = -0.545223238276E+02 energy without entropy= -0.530648449216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3778200E-01 (-0.2975974E-01)
number of electron 88.0000028 magnetization
augmentation part 1.8946491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0561
0.1465 0.1465 0.0683 0.0683 0.0345 0.0345 0.0174 0.0174 0.0136 0.0136
free energy = -0.544845418284E+02 energy without entropy= -0.530782000721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1156529E-01 (-0.1644176E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8272485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0737
0.1778 0.1778 0.1376 0.1376 0.0472 0.0351 0.0351 0.0173 0.0173 0.0139
0.0135
free energy = -0.544961071170E+02 energy without entropy= -0.530671712069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1746352E-01 (-0.1297755E-01)
number of electron 88.0000031 magnetization
augmentation part 1.8965157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.2665 0.2665 0.2373 0.2373 0.0515 0.0400 0.0343 0.0343 0.0173 0.0173
0.0139 0.0135
free energy = -0.545135706344E+02 energy without entropy= -0.530932562290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.7886254E-01 (-0.3131383E-01)
number of electron 88.0000024 magnetization
augmentation part 2.0340300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1227
0.5700 0.2977 0.2320 0.2320 0.0541 0.0484 0.0348 0.0348 0.0293 0.0173
0.0173 0.0139 0.0135
free energy = -0.545924331777E+02 energy without entropy= -0.533896854821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8606246E-01 (-0.4443903E-01)
number of electron 88.0000025 magnetization
augmentation part 1.9017069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1347
0.8005 0.3161 0.2187 0.2187 0.0718 0.0561 0.0432 0.0348 0.0348 0.0295
0.0173 0.0173 0.0139 0.0135
free energy = -0.545063707173E+02 energy without entropy= -0.531614755815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8170095E-02 (-0.1123987E-01)
number of electron 88.0000027 magnetization
augmentation part 1.9383216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1344
0.8300 0.3438 0.2134 0.2134 0.1038 0.0632 0.0477 0.0409 0.0347 0.0347
0.0285 0.0173 0.0173 0.0139 0.0135
free energy = -0.544982006224E+02 energy without entropy= -0.531194919871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1857676E-02 (-0.3349749E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9199210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1447
0.8372 0.4641 0.2109 0.2109 0.2110 0.0820 0.0504 0.0504 0.0379 0.0350
0.0350 0.0289 0.0173 0.0173 0.0139 0.0135
free energy = -0.545000582987E+02 energy without entropy= -0.531153298834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 18) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.5766335E-02 (-0.4540947E-02)
number of electron 88.0000028 magnetization
augmentation part 1.8975312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1556
0.9482 0.4913 0.3273 0.2118 0.2118 0.0949 0.0610 0.0541 0.0457 0.0376
0.0350 0.0350 0.0288 0.0173 0.0173 0.0139 0.0135
free energy = -0.545058246332E+02 energy without entropy= -0.530823436621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1430825E-03 (-0.3179122E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9141070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1578
1.0240 0.4119 0.4119 0.2121 0.2121 0.1326 0.0849 0.0582 0.0513 0.0446
0.0351 0.0351 0.0365 0.0288 0.0173 0.0173 0.0135 0.0139
free energy = -0.545056815507E+02 energy without entropy= -0.530907078500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1658473E-02 (-0.2487472E-02)
number of electron 88.0000028 magnetization
augmentation part 1.9120698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1694
1.1310 0.4922 0.4922 0.2100 0.2100 0.1862 0.0962 0.0615 0.0525 0.0442
0.0442 0.0351 0.0351 0.0369 0.0288 0.0173 0.0173 0.0139 0.0135
free energy = -0.545073400233E+02 energy without entropy= -0.530730935628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6314007E-03 (-0.2534037E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9195029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1762
1.2120 0.5568 0.5568 0.2094 0.2094 0.1838 0.1280 0.0790 0.0578 0.0530
0.0135 0.0139 0.0173 0.0173 0.0453 0.0288 0.0351 0.0351 0.0373 0.0348
free energy = -0.545067086227E+02 energy without entropy= -0.530814644516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2041112E-04 (-0.1174913E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9302930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1797
1.2582 0.5641 0.5641 0.2086 0.2086 0.2135 0.2135 0.0904 0.0668 0.0558
0.0532 0.0135 0.0139 0.0173 0.0173 0.0448 0.0288 0.0351 0.0351 0.0372
0.0350
free energy = -0.545067290338E+02 energy without entropy= -0.530874595676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8037176E-03 (-0.8157651E-03)
number of electron 88.0000027 magnetization
augmentation part 1.9238632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1990
1.3908 0.6074 0.6074 0.4342 0.2857 0.2091 0.2091 0.1040 0.0847 0.0607
0.0533 0.0533 0.0135 0.0139 0.0173 0.0173 0.0448 0.0288 0.0351 0.0351
0.0372 0.0346
free energy = -0.545075327514E+02 energy without entropy= -0.530868608312E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1667283E-02 (-0.9185457E-03)
number of electron 88.0000027 magnetization
augmentation part 1.9228773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2005
1.4311 0.6378 0.6378 0.4756 0.2963 0.2095 0.2095 0.1004 0.0994 0.0704
0.0597 0.0135 0.0139 0.0173 0.0173 0.0528 0.0526 0.0447 0.0288 0.0351
0.0351 0.0372 0.0347
free energy = -0.545092000344E+02 energy without entropy= -0.530832564014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9926453E-03 (-0.5268784E-03)
number of electron 88.0000027 magnetization
augmentation part 1.9176523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2206
1.5328 0.7091 0.7091 0.5128 0.5128 0.2097 0.2097 0.2038 0.1097 0.0836
0.0647 0.0135 0.0139 0.0173 0.0173 0.0551 0.0551 0.0500 0.0448 0.0288
0.0351 0.0351 0.0372 0.0346
free energy = -0.545082073891E+02 energy without entropy= -0.530746562334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4776200E-03 (-0.3593574E-03)
number of electron 88.0000027 magnetization
augmentation part 1.9283629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
1.7402 0.7282 0.7282 0.5906 0.5906 0.2096 0.2096 0.2127 0.1144 0.0851
0.0851 0.0135 0.0139 0.0173 0.0173 0.0628 0.0550 0.0550 0.0499 0.0448
0.0288 0.0351 0.0351 0.0372 0.0346
free energy = -0.545077297691E+02 energy without entropy= -0.530849114562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1582624E-03 (-0.2887485E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9273471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.9087 0.7402 0.7402 0.6279 0.6279 0.2095 0.2095 0.2308 0.2308 0.1090
0.0847 0.0727 0.0135 0.0139 0.0173 0.0173 0.0624 0.0545 0.0545 0.0498
0.0448 0.0288 0.0351 0.0351 0.0372 0.0346
free energy = -0.545078880315E+02 energy without entropy= -0.530864652694E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 28) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3359389E-03 (-0.2511907E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9287024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2495
2.1094 0.7216 0.7216 0.6789 0.6789 0.3488 0.2095 0.2095 0.2318 0.1096
0.0850 0.0766 0.0135 0.0139 0.0173 0.0173 0.0638 0.0549 0.0549 0.0549
0.0497 0.0448 0.0288 0.0351 0.0351 0.0372 0.0346
free energy = -0.545082239704E+02 energy without entropy= -0.530909299010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2419127E-03 (-0.1881657E-03)
number of electron 88.0000027 magnetization
augmentation part 1.9274456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2507
2.1820 0.8019 0.7037 0.7037 0.6009 0.3973 0.2095 0.2095 0.2374 0.1489
0.1116 0.0849 0.0766 0.0135 0.0139 0.0173 0.0173 0.0628 0.0550 0.0550
0.0528 0.0498 0.0448 0.0288 0.0351 0.0351 0.0372 0.0346
free energy = -0.545079820577E+02 energy without entropy= -0.530882474768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3506915E-03 (-0.7321810E-04)
number of electron 88.0000027 magnetization
augmentation part 1.9269489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2494
2.2303 0.8582 0.6946 0.6946 0.4907 0.4907 0.2095 0.2095 0.2632 0.1996
0.1114 0.0851 0.0781 0.0135 0.0139 0.0173 0.0173 0.0674 0.0288 0.0351
0.0351 0.0346 0.0372 0.0628 0.0448 0.0546 0.0546 0.0497 0.0519
free energy = -0.545083327493E+02 energy without entropy= -0.530911218630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2769631E-04 (-0.6429307E-04)
number of electron 88.0000027 magnetization
augmentation part 1.9256323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
2.2486 0.8522 0.6858 0.6858 0.4607 0.4607 0.3554 0.2095 0.2095 0.1890
0.1890 0.1099 0.0847 0.0766 0.0135 0.0139 0.0173 0.0173 0.0288 0.0351
0.0351 0.0346 0.0372 0.0635 0.0448 0.0566 0.0551 0.0551 0.0498 0.0504
free energy = -0.545083604456E+02 energy without entropy= -0.530915498255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7074715E-04 (-0.1699723E-04)
number of electron 88.0000027 magnetization
augmentation part 1.9251893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2479
2.2544 0.8069 0.6713 0.6713 0.4965 0.4965 0.4588 0.2095 0.2095 0.2185
0.2185 0.1091 0.0909 0.0853 0.0773 0.0135 0.0139 0.0173 0.0173 0.0634
0.0288 0.0351 0.0351 0.0346 0.0372 0.0448 0.0590 0.0547 0.0547 0.0497
0.0510
free energy = -0.545084311927E+02 energy without entropy= -0.530914884017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 33) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3679033E-04 (-0.2426586E-04)
number of electron 88.0000027 magnetization
augmentation part 1.9253203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
2.2781 0.7406 0.6798 0.6798 0.6429 0.6429 0.4761 0.2095 0.2095 0.2385
0.2385 0.1250 0.1123 0.0849 0.0774 0.0135 0.0139 0.0173 0.0173 0.0288
0.0351 0.0351 0.0346 0.0372 0.0634 0.0623 0.0448 0.0552 0.0552 0.0535
0.0496 0.0504
free energy = -0.545084679831E+02 energy without entropy= -0.530907799583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 34) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1745469E-04 (-0.1516023E-04)
number of electron 88.0000027 magnetization
augmentation part 1.9249565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2692
2.2867 0.8080 0.8080 0.7465 0.7465 0.6035 0.6035 0.3668 0.2095 0.2095
0.2438 0.1991 0.1183 0.1103 0.0848 0.0769 0.0135 0.0139 0.0173 0.0173
0.0288 0.0351 0.0351 0.0346 0.0372 0.0635 0.0448 0.0590 0.0550 0.0550
0.0496 0.0509 0.0524
free energy = -0.545084505284E+02 energy without entropy= -0.530901097050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 35) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.5076678E-05 (-0.9257334E-05)
number of electron 88.0000027 magnetization
augmentation part 1.9249565 magnetization
free energy = -0.545084454517E+02 energy without entropy= -0.530916448205E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0728 2 -94.1710 3 -62.4642 4 -62.0979 5 -62.9453
6 -61.9105 7 -62.0461 8 -61.9491 9 -62.0915 10 -59.9423
11 -80.0579 12 -80.0641 13 -79.8499 14 -79.9583 15 -43.3746
16 -41.8148 17 -41.4923 18 -41.4425 19 -43.8765 20 -41.9698
21 -41.6600 22 -43.6088 23 -43.9352 24 -41.7127 25 -43.4127
26 -44.1248 27 -44.2681 28 -41.6662 29 -41.4481 30 -41.6775
31 -41.4978 32 -41.6172 33 -41.4817 34 -41.5744 35 -41.6990
36 -44.1634 37 -44.1917 38 -43.3433
E-fermi : -5.7841 XC(G=0): -2.0859 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6832 2.00000
2 -20.6756 2.00000
3 -20.6450 2.00000
4 -20.6104 2.00000
5 -16.7673 2.00000
6 -16.4872 2.00000
7 -16.3742 2.00000
8 -16.3542 2.00000
9 -16.3363 2.00000
10 -16.0523 2.00000
11 -15.6116 2.00000
12 -14.2436 2.00000
13 -13.3302 2.00000
14 -12.7101 2.00000
15 -10.9621 2.00000
16 -8.9537 2.00000
17 -8.0779 2.00000
18 -8.0581 2.00000
19 -8.0544 2.00000
20 -8.0503 2.00000
21 -8.0447 2.00000
22 -6.1944 2.01350
23 -6.1055 2.04546
24 -6.0423 2.06968
25 -5.9528 2.00076
26 -5.9165 1.89181
27 -5.9004 1.82318
28 -5.8885 1.76384
29 -5.8766 1.69797
30 -5.8728 1.67509
31 -5.8660 1.63317
32 -5.8610 1.60039
33 -5.8575 1.57754
34 -5.8494 1.52167
35 -5.8459 1.49640
36 -5.8373 1.43351
37 -5.8331 1.40146
38 -5.8312 1.38657
39 -5.8288 1.36845
40 -5.8155 1.26186
41 -5.7998 1.13250
42 -5.7974 1.11255
43 -5.7861 1.01676
44 -5.7762 0.93301
45 -5.7729 0.90559
46 -5.7697 0.87823
47 -5.7628 0.82129
48 -5.7591 0.79022
49 -5.7551 0.75739
50 -5.7407 0.64189
51 -5.7342 0.59176
52 -5.7309 0.56713
53 -5.7241 0.51685
54 -5.7195 0.48341
55 -5.7148 0.45049
56 -5.7102 0.41942
57 -5.7065 0.39494
58 -5.7027 0.37048
59 -5.6981 0.34186
60 -5.6955 0.32563
61 -5.6885 0.28467
62 -5.6844 0.26129
63 -5.6731 0.20257
64 -5.6563 0.12653
65 -5.6396 0.06516
66 -5.5803 -0.05396
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.983 27.890 0.000 0.000 0.000 0.000 0.000 0.000
27.890 38.930 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.001 0.001 8.207 0.001 0.001
0.000 0.000 0.001 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.003 0.002
0.000 0.001 0.001 8.208 -0.000 0.003 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
1.510 0.191 -0.029 0.009 0.007 0.004 0.002 -0.001
0.191 0.026 0.013 -0.012 -0.005 0.001 -0.000 -0.000
-0.029 0.013 0.484 -0.051 -0.039 0.029 -0.002 -0.001
0.009 -0.012 -0.051 0.450 0.009 -0.002 0.027 -0.000
0.007 -0.005 -0.039 0.009 0.493 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.002 -0.001 0.002 0.000 0.000
0.002 -0.000 -0.002 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.40606 -240.39813 -72.82708 -119.24911 -92.20428 -35.08844
Hartree 763.20234 742.99480 799.75825 -70.50593 -39.34775 -44.08527
E(xc) -296.92277 -296.78909 -296.35571 -0.63023 -0.20924 0.17683
Local -1408.89772 -1370.41230 -1599.89836 190.99177 132.41303 74.98641
n-local -21.23799 -16.28195 -18.28555 4.27586 -0.07936 -3.17331
augment 11.45560 11.30981 11.35732 0.00167 0.09489 0.16010
Kinetic 1170.07487 1151.42925 1165.09513 -3.58380 -1.77142 8.22138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8254180 -12.2413010 -5.2496956 1.3002421 -1.1041304 1.1977024
in kB -4.1512311 -3.9621687 -1.6991805 0.4208522 -0.3573763 0.3876630
external PRESSURE = -3.2708601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.302E+01 -.617E+00 0.778E+01 -.308E+01 0.505E+00 -.792E+01 0.547E-01 0.156E+00 0.217E+00 0.233E-01 0.265E-03 -.586E-03
0.953E+00 -.269E+02 0.942E+02 -.142E+01 0.238E+02 -.852E+02 0.691E+00 0.397E+01 -.113E+02 -.285E-01 -.540E-02 0.898E-02
-.948E+01 0.418E+02 0.136E+01 0.112E+02 -.482E+02 -.112E+01 -.178E+01 0.637E+01 -.190E+00 0.188E-01 0.871E-02 -.207E-02
0.172E+02 -.177E+02 0.115E+02 -.273E+02 0.306E+02 -.177E+02 0.102E+02 -.129E+02 0.624E+01 -.828E-02 0.189E-02 -.193E-01
-.283E+01 -.523E+01 0.887E+01 0.265E+01 0.489E+01 -.949E+01 0.266E+00 0.505E+00 0.958E+00 0.107E-01 0.624E-03 0.176E-01
0.161E+02 -.239E+01 0.185E+02 -.239E+02 0.439E+01 -.363E+02 0.661E+01 -.173E+01 0.153E+02 0.125E-01 -.398E-02 0.207E-01
0.134E+02 -.179E+02 0.186E+02 -.243E+02 0.274E+02 -.288E+02 0.107E+02 -.943E+01 0.100E+02 -.178E-01 0.175E-01 -.499E-02
0.264E+01 0.350E+00 0.307E+02 -.116E+01 -.207E+01 -.485E+02 -.145E+01 0.162E+01 0.171E+02 0.151E-02 -.373E-02 -.198E-01
-.201E+02 0.764E+01 -.120E+01 0.351E+02 -.106E+02 -.784E+01 -.150E+02 0.301E+01 0.906E+01 0.200E-02 0.326E-02 -.172E-02
0.865E+01 0.269E+02 -.712E+02 -.892E+01 -.288E+02 0.760E+02 0.261E+00 0.117E+01 -.238E+01 -.237E-01 -.526E-02 0.640E-02
-.227E+02 -.588E+01 0.159E+02 0.234E+02 0.523E+01 -.160E+02 -.976E+00 0.772E+00 0.328E+00 -.342E-01 0.356E-02 0.133E-01
-.545E+01 0.340E+02 -.179E+02 0.579E+01 -.343E+02 0.178E+02 -.369E+00 0.620E+00 0.329E-01 -.167E-01 -.279E-02 0.329E-02
0.990E+01 -.811E+01 -.147E+01 -.108E+02 0.880E+01 0.253E+01 0.997E+00 -.815E+00 -.125E+01 0.408E-01 -.514E-03 -.692E-02
0.127E+01 -.167E+02 -.141E+02 -.128E+01 0.168E+02 0.136E+02 0.407E-02 -.884E-01 0.559E+00 0.257E-01 -.825E-02 0.955E-02
0.315E+02 -.484E+01 -.218E+02 -.359E+02 0.572E+01 0.244E+02 0.438E+01 -.900E+00 -.266E+01 -.516E-02 0.290E-02 0.391E-02
-.100E+01 -.202E+01 -.640E+00 0.981E+00 0.195E+01 0.658E+00 0.688E-03 0.234E-01 -.256E-02 0.218E-02 -.252E-02 0.103E-02
0.193E+01 0.232E+01 -.477E+00 -.200E+01 -.235E+01 0.483E+00 0.467E-02 0.676E-02 0.230E-01 0.853E-02 0.277E-02 -.946E-03
0.890E+00 -.219E+01 -.354E+01 -.936E+00 0.195E+01 0.331E+01 0.242E-01 -.256E-01 -.422E-01 0.220E-02 0.230E-02 0.246E-02
0.102E+02 -.193E+02 -.387E+00 -.109E+02 0.210E+02 0.726E+00 0.109E+01 -.285E+01 -.377E+00 0.490E-02 0.491E-02 -.259E-02
0.139E+01 -.674E+01 -.469E+01 -.127E+01 0.656E+01 0.439E+01 -.777E-01 0.831E-01 -.655E-01 -.498E-02 0.233E-02 -.617E-04
-.135E+01 -.423E+01 -.230E+01 0.135E+01 0.420E+01 0.230E+01 -.144E-01 0.114E-01 -.106E-01 -.417E-02 0.672E-03 -.315E-03
0.465E+01 -.347E+01 -.379E+02 -.516E+01 0.409E+01 0.443E+02 0.436E+00 -.540E+00 -.570E+01 -.355E-02 0.484E-02 0.515E-01
0.160E+01 -.791E+01 0.384E+01 -.125E+01 0.811E+01 -.426E+01 -.705E+00 0.114E+01 0.416E+00 0.415E-02 0.555E-02 -.162E-02
0.626E+01 0.132E+01 -.143E+01 -.607E+01 -.130E+01 0.142E+01 -.335E-01 -.103E-01 -.218E-01 0.489E-02 0.894E-03 0.389E-03
-.230E+02 0.205E+02 -.221E+02 0.264E+02 -.236E+02 0.254E+02 -.313E+01 0.306E+01 -.317E+01 -.394E-02 0.116E-02 0.262E-02
-.156E+02 0.493E+01 -.395E+02 0.193E+02 -.607E+01 0.479E+02 -.268E+01 0.905E+00 -.604E+01 0.250E-02 -.249E-03 0.488E-02
0.886E+01 -.248E+01 0.424E+01 -.869E+01 0.248E+01 -.424E+01 0.260E+01 -.338E+00 -.345E+00 0.536E-02 0.249E-03 0.218E-02
0.105E+01 -.638E+00 0.249E+01 -.102E+01 0.557E+00 -.242E+01 0.334E-02 -.434E-02 0.652E-02 -.331E-02 -.986E-05 -.541E-04
0.144E+01 -.269E+00 0.176E+01 -.142E+01 0.290E+00 -.175E+01 0.517E-02 0.124E-01 0.123E-01 -.916E-02 0.419E-03 0.379E-04
-.132E+01 -.287E+01 -.193E+01 0.122E+01 0.267E+01 0.186E+01 0.128E-01 0.618E-02 -.383E-01 -.995E-03 -.282E-02 0.410E-02
0.303E+01 0.228E+00 -.858E+00 -.293E+01 -.168E+00 0.826E+00 0.369E-01 0.173E-01 -.172E-01 -.149E-02 0.813E-03 0.527E-02
-.331E+01 -.799E+00 0.303E+01 0.337E+01 0.550E+00 -.277E+01 -.102E-01 -.238E-01 0.276E-01 0.662E-02 -.166E-02 -.123E-04
-.346E+00 0.509E+00 0.317E+01 0.394E+00 -.507E+00 -.316E+01 -.535E-02 0.124E-01 0.202E-01 0.222E-02 0.271E-03 -.346E-02
0.129E+01 -.254E+01 -.112E+01 -.130E+01 0.254E+01 0.113E+01 0.132E-02 -.417E-02 -.123E-01 0.116E-02 -.208E-02 -.377E-02
-.198E+01 -.349E+01 0.131E+01 0.180E+01 0.371E+01 -.152E+01 -.289E-01 0.114E-01 -.631E-01 0.482E-02 -.346E-02 -.353E-03
-.998E+01 -.416E+01 -.116E+02 0.997E+01 0.395E+01 0.119E+02 -.686E+00 -.103E+00 -.105E+01 -.167E-02 0.244E-03 -.295E-02
-.139E+02 0.185E+01 0.169E+02 0.136E+02 -.182E+01 -.168E+02 -.177E+01 0.430E+00 0.138E+01 -.402E-02 0.166E-02 0.533E-02
-.215E+02 0.291E+02 -.130E+02 0.245E+02 -.329E+02 0.149E+02 -.301E+01 0.387E+01 -.190E+01 -.835E-02 0.982E-02 -.950E-02
-----------------------------------------------------------------------------------------------
-.666E+01 0.199E+01 -.251E+02 0.533E-13 -.711E-14 -.799E-13 0.666E+01 -.202E+01 0.250E+02 0.471E-02 0.348E-01 0.826E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.013683 0.044035 0.077490
20.23172 2.91882 6.68520 0.194938 0.871086 -2.312000
8.54183 2.47561 10.72130 -0.066698 -0.101943 0.052190
21.91977 7.82142 1.21532 0.023093 -0.008489 0.011509
2.90106 15.32564 7.86539 0.090134 0.166868 0.352629
3.23294 12.10227 10.46628 -1.139108 0.260672 -2.434543
15.09492 11.79797 9.21215 -0.188316 0.096514 -0.186748
0.68437 10.05992 5.68467 0.037046 -0.104713 -0.751391
11.64570 4.83085 3.09626 -0.023424 0.024578 0.014756
20.15405 2.41310 8.23656 -0.038690 -0.685273 2.407597
16.70691 4.95382 12.50272 -0.310342 0.126277 0.232227
14.85156 2.58347 0.31439 -0.043061 0.257987 -0.063472
8.94383 7.90026 12.94387 0.123782 -0.116899 -0.187029
8.34228 10.21727 17.36009 0.015906 0.013083 0.047007
10.68462 5.02778 3.68420 0.030711 -0.021394 -0.052574
10.04928 13.99552 1.05214 -0.020206 -0.045398 0.015277
6.06981 3.79692 2.14313 -0.053051 -0.017717 0.027524
3.25495 3.08051 10.45257 -0.019674 -0.265026 -0.267173
7.88974 4.64127 10.76070 0.386966 -1.175421 -0.041993
14.36669 5.79452 14.54436 0.043616 -0.095289 -0.360654
16.70904 9.51533 14.69125 -0.015880 -0.024342 -0.007729
0.60108 10.16438 6.78671 -0.075792 0.086987 0.766572
8.21206 3.81147 10.66218 -0.342864 1.346231 -0.004729
5.16800 7.69118 13.59388 0.160765 0.005833 -0.032879
15.75338 11.15910 9.87640 0.202424 -0.027326 0.091190
3.65891 11.96347 11.42494 1.063074 -0.237360 2.362816
11.71157 7.35110 11.94534 2.768720 -0.345232 -0.343521
15.09003 14.96523 6.84395 0.032224 -0.085278 0.073066
17.91674 8.91649 6.54151 0.008542 0.033700 0.021828
-0.16338 6.04111 9.17265 -0.091537 -0.194515 -0.109352
0.31724 9.63064 12.02379 0.135420 0.077502 -0.043810
6.80023 13.62846 8.55648 0.054911 -0.273840 0.289223
2.31251 2.15479 3.49605 0.045107 0.014759 0.029961
2.29509 12.66041 0.58761 -0.004505 -0.010091 -0.014134
8.21910 11.36228 10.56024 -0.200943 0.221259 -0.270289
12.46842 7.40005 12.87663 -0.692985 -0.320895 -0.783441
12.55182 7.16733 11.34568 -2.075897 0.465427 1.441395
0.57457 6.98141 1.62945 -0.028087 0.043646 -0.046793
-----------------------------------------------------------------------------------
total drift: 0.006270 0.007218 0.010361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.5084454517 eV
energy without entropy= -53.0916448205 energy(sigma->0) = -54.03617857
d Force = 0.1415390E+00[ 0.137E+00, 0.146E+00] d Energy = 0.1415118E+00 0.273E-04
d Force =-0.9669310E+00[-0.973E+00,-0.961E+00] d Ewald =-0.9667514E+00-0.180E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.232E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 51.9962
eigenvalue spectrum of G is443.0708252.1552 32.5690 16.6174 16.6174 5.9052 5.9052 1.9202 1.9202 0.6619
0.2454 0.3779 0.3779 0.7196 0.8798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6131584E+00 (-0.3975589E+02)
number of electron 87.9999984 magnetization
augmentation part 1.8078921 magnetization
free energy = -0.538952920900E+02 energy without entropy= -0.524331706877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3976103E+02 (-0.1222042E+02)
number of electron 88.0000075 magnetization
augmentation part 1.6213021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1492
0.1492
free energy = -0.936563196080E+02 energy without entropy= -0.935655738391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2141911E+02 (-0.6628390E+01)
number of electron 88.0000017 magnetization
augmentation part 3.0579071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.2199 0.1205
free energy = -0.722372069802E+02 energy without entropy= -0.721282015483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5042985E+01 (-0.3021750E+01)
number of electron 87.9999953 magnetization
augmentation part 1.9473439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
0.2166 0.1100 0.0703
free energy = -0.671942217374E+02 energy without entropy= -0.672705570707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.8006453E+01 (-0.6956062E+00)
number of electron 88.0000052 magnetization
augmentation part 1.7510512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.1782 0.1782 0.0658 0.0482
free energy = -0.591877688214E+02 energy without entropy= -0.584595639675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5683905E+00 (-0.7111096E+00)
number of electron 88.0000036 magnetization
augmentation part 2.4376066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1126
0.2035 0.2035 0.0696 0.0586 0.0276
free energy = -0.586193783249E+02 energy without entropy= -0.580004012920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1084818E+01 (-0.1375903E+00)
number of electron 87.9999993 magnetization
augmentation part 2.6104120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.2341 0.2341 0.1090 0.0626 0.0427 0.0278
free energy = -0.575345607476E+02 energy without entropy= -0.567859166303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7499474E+00 (-0.1758594E+00)
number of electron 88.0000024 magnetization
augmentation part 1.7875494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.2856 0.2856 0.1484 0.0790 0.0425 0.0425 0.0243
free energy = -0.567846133867E+02 energy without entropy= -0.557553435600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5065726E+00 (-0.3392478E+00)
number of electron 88.0000018 magnetization
augmentation part 2.4069761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.3281 0.3281 0.1379 0.0976 0.0583 0.0403 0.0403 0.0242
free energy = -0.562780407856E+02 energy without entropy= -0.555890560115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2286251E+00 (-0.2874495E+00)
number of electron 87.9999996 magnetization
augmentation part 0.9052270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1221
0.3047 0.3047 0.1670 0.1141 0.0600 0.0465 0.0465 0.0318 0.0239
free energy = -0.560494157181E+02 energy without entropy= -0.548229659216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5054088E+00 (-0.4909007E+00)
number of electron 88.0000039 magnetization
augmentation part 1.9058962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1278
0.2995 0.2995 0.2037 0.2037 0.0807 0.0532 0.0532 0.0304 0.0304 0.0240
free energy = -0.555440069367E+02 energy without entropy= -0.543595730695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3937582E+00 (-0.3035577E+00)
number of electron 88.0000015 magnetization
augmentation part 2.2493462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1488
0.4025 0.4025 0.2196 0.2196 0.1337 0.0745 0.0500 0.0500 0.0303 0.0303
0.0240
free energy = -0.559377650911E+02 energy without entropy= -0.550695673385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9101711E-01 (-0.1468248E+00)
number of electron 88.0000027 magnetization
augmentation part 2.3406377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1624
0.4965 0.4965 0.2529 0.2529 0.1394 0.0645 0.0645 0.0488 0.0488 0.0302
0.0302 0.0240
free energy = -0.560287822061E+02 energy without entropy= -0.551684711070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3177220E+00 (-0.4165268E+00)
number of electron 88.0000028 magnetization
augmentation part 1.8470257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1621
0.5312 0.5312 0.2765 0.2765 0.1122 0.0888 0.0640 0.0530 0.0530 0.0240
0.0305 0.0305 0.0360
free energy = -0.557110601897E+02 energy without entropy= -0.546817771193E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2816503E-03 (-0.6232298E+00)
number of electron 87.9999995 magnetization
augmentation part 1.7972502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1494
0.4876 0.4876 0.2733 0.2733 0.1228 0.0794 0.0794 0.0559 0.0559 0.0468
0.0453 0.0306 0.0306 0.0240
free energy = -0.557113418399E+02 energy without entropy= -0.545942688749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5111447E+00 (-0.1223563E+00)
number of electron 87.9999999 magnetization
augmentation part 2.0148498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1493
0.4703 0.4703 0.2746 0.2746 0.1474 0.1232 0.1232 0.0727 0.0580 0.0525
0.0525 0.0240 0.0305 0.0305 0.0345
free energy = -0.552001971270E+02 energy without entropy= -0.539869733023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1130682E+00 (-0.7969091E-01)
number of electron 88.0000013 magnetization
augmentation part 2.1091884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1494
0.4695 0.4695 0.2880 0.2880 0.1608 0.1608 0.1384 0.0726 0.0675 0.0536
0.0536 0.0477 0.0240 0.0305 0.0305 0.0355
free energy = -0.550871289369E+02 energy without entropy= -0.538965029855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1278826E-01 (-0.5179220E-01)
number of electron 88.0000010 magnetization
augmentation part 2.2032135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1456
0.4770 0.4770 0.2909 0.2909 0.1719 0.1719 0.1240 0.0834 0.0699 0.0531
0.0531 0.0465 0.0465 0.0240 0.0305 0.0305 0.0344
free energy = -0.550743406787E+02 energy without entropy= -0.538708897270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2631731E-01 (-0.3171390E-01)
number of electron 88.0000009 magnetization
augmentation part 1.9961318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1439
0.4783 0.4783 0.2891 0.2891 0.1880 0.1880 0.1083 0.1083 0.0714 0.0714
0.0655 0.0517 0.0517 0.0240 0.0305 0.0305 0.0341 0.0314
free energy = -0.550480233710E+02 energy without entropy= -0.537105294832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2086827E-01 (-0.2832000E-01)
number of electron 87.9999997 magnetization
augmentation part 1.9880056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1636
0.5411 0.5411 0.3108 0.2913 0.2913 0.2244 0.2244 0.1202 0.1202 0.0770
0.0612 0.0525 0.0525 0.0519 0.0240 0.0305 0.0305 0.0349 0.0288
free energy = -0.550271550999E+02 energy without entropy= -0.536490999928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8146987E-01 (-0.4580495E-01)
number of electron 87.9999996 magnetization
augmentation part 1.9297050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1684
0.5873 0.5873 0.3512 0.3314 0.3314 0.2064 0.2064 0.1272 0.1272 0.0726
0.0726 0.0613 0.0525 0.0525 0.0517 0.0240 0.0305 0.0305 0.0349 0.0290
free energy = -0.551086249708E+02 energy without entropy= -0.537492329512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4163358E-01 (-0.6784701E-01)
number of electron 88.0000007 magnetization
augmentation part 1.8216719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1754
0.6588 0.6588 0.3382 0.3382 0.2957 0.2462 0.2062 0.2062 0.1204 0.1204
0.0760 0.0586 0.0586 0.0522 0.0522 0.0470 0.0240 0.0305 0.0305 0.0349
0.0289
free energy = -0.550669913924E+02 energy without entropy= -0.536534037465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 23) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.5406019E-01 (-0.4780758E-01)
number of electron 88.0000010 magnetization
augmentation part 2.0030088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1925
0.8013 0.8013 0.3726 0.3726 0.3314 0.3314 0.2139 0.2139 0.1207 0.1207
0.0783 0.0631 0.0631 0.0523 0.0523 0.0504 0.0478 0.0240 0.0305 0.0305
0.0349 0.0290
free energy = -0.551210515865E+02 energy without entropy= -0.538014337112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1193039E+00 (-0.5594066E-01)
number of electron 88.0000014 magnetization
augmentation part 2.0543975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2007
0.9258 0.9258 0.4202 0.4202 0.3122 0.3122 0.2172 0.2172 0.1239 0.1239
0.0822 0.0709 0.0646 0.0526 0.0526 0.0533 0.0533 0.0240 0.0305 0.0305
0.0349 0.0401 0.0290
free energy = -0.552403554616E+02 energy without entropy= -0.540327127608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4219655E-01 (-0.6681120E-01)
number of electron 88.0000016 magnetization
augmentation part 1.8697497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
1.1405 1.1405 0.4341 0.4341 0.3048 0.3048 0.2161 0.2161 0.2157 0.1169
0.1169 0.0825 0.0639 0.0624 0.0523 0.0523 0.0553 0.0460 0.0240 0.0305
0.0305 0.0349 0.0382 0.0290
free energy = -0.551981589162E+02 energy without entropy= -0.538620118468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2405969E-01 (-0.4050812E-01)
number of electron 88.0000006 magnetization
augmentation part 1.7236555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
1.1534 1.1534 0.4332 0.4332 0.3155 0.3155 0.2982 0.2130 0.2130 0.1186
0.1186 0.0864 0.0720 0.0617 0.0617 0.0523 0.0523 0.0524 0.0489 0.0240
0.0305 0.0305 0.0349 0.0290 0.0370
free energy = -0.552222186094E+02 energy without entropy= -0.538706185036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 27) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8961418E-01 (-0.1634257E-01)
number of electron 88.0000013 magnetization
augmentation part 1.8010581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
1.0760 1.0760 0.4350 0.4350 0.3472 0.3256 0.3256 0.2102 0.2102 0.1400
0.1212 0.1212 0.0822 0.0685 0.0685 0.0524 0.0524 0.0565 0.0565 0.0467
0.0240 0.0305 0.0305 0.0349 0.0290 0.0371
free energy = -0.551326044270E+02 energy without entropy= -0.537637282599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3641261E-01 (-0.1451903E-01)
number of electron 88.0000010 magnetization
augmentation part 1.8621684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
1.1967 0.8449 0.4419 0.4419 0.3456 0.3456 0.2785 0.2785 0.2087 0.2087
0.1218 0.1218 0.0938 0.0832 0.0643 0.0621 0.0523 0.0523 0.0569 0.0535
0.0240 0.0305 0.0305 0.0474 0.0349 0.0290 0.0371
free energy = -0.550961918126E+02 energy without entropy= -0.537437051673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 29) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1244866E-01 (-0.7257682E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8290801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2015
1.2242 0.7647 0.4403 0.4403 0.3592 0.3592 0.2970 0.2970 0.2087 0.2087
0.1224 0.1224 0.1054 0.0832 0.0523 0.0523 0.0636 0.0618 0.0583 0.0521
0.0481 0.0240 0.0305 0.0305 0.0290 0.0349 0.0370 0.0354
free energy = -0.550837431563E+02 energy without entropy= -0.536735185406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 30) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8758335E-02 (-0.1458341E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8343145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
1.2284 0.7131 0.4345 0.4345 0.3843 0.3843 0.2980 0.2980 0.2091 0.2091
0.1222 0.1222 0.1146 0.0836 0.0750 0.0750 0.0664 0.0523 0.0523 0.0578
0.0578 0.0240 0.0305 0.0305 0.0518 0.0474 0.0349 0.0290 0.0371
free energy = -0.550749848214E+02 energy without entropy= -0.536667536953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 31) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1694106E-02 (-0.1093911E-02)
number of electron 88.0000006 magnetization
augmentation part 1.8563165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.3159 0.7282 0.7282 0.7414 0.4144 0.4144 0.3108 0.3108 0.2117 0.2117
0.2459 0.1581 0.1197 0.1197 0.0846 0.0846 0.0657 0.0657 0.0523 0.0523
0.0240 0.0305 0.0305 0.0567 0.0556 0.0498 0.0469 0.0290 0.0349 0.0371
free energy = -0.550732907153E+02 energy without entropy= -0.536657342940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1292980E-01 (-0.8033595E-02)
number of electron 88.0000005 magnetization
augmentation part 1.7720015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.5263 0.8341 0.8341 0.7957 0.4124 0.4124 0.3332 0.3064 0.3064 0.2115
0.2115 0.1752 0.1198 0.1198 0.1101 0.0815 0.0751 0.0661 0.0661 0.0523
0.0523 0.0240 0.0305 0.0305 0.0573 0.0552 0.0500 0.0469 0.0290 0.0349
0.0371
free energy = -0.550603609119E+02 energy without entropy= -0.536041089823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 33) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8097013E-01 (-0.3870026E-01)
number of electron 87.9999994 magnetization
augmentation part 1.6465337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2496
1.7765 0.8708 0.8708 0.7719 0.4371 0.4371 0.3903 0.3145 0.3145 0.2115
0.2115 0.1548 0.1197 0.1197 0.1260 0.0808 0.0808 0.0673 0.0660 0.0660
0.0523 0.0523 0.0559 0.0559 0.0240 0.0305 0.0305 0.0495 0.0469 0.0290
0.0349 0.0371
free energy = -0.551413310467E+02 energy without entropy= -0.536039480176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2424170E-01 (-0.1515583E-01)
number of electron 87.9999984 magnetization
augmentation part 1.6591750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
1.8078 0.8868 0.8868 0.7337 0.4468 0.4468 0.3948 0.3183 0.3183 0.2115
0.2115 0.1368 0.1192 0.1192 0.1136 0.1136 0.0901 0.0817 0.0663 0.0663
0.0523 0.0523 0.0240 0.0305 0.0305 0.0584 0.0584 0.0552 0.0498 0.0469
0.0290 0.0349 0.0371
free energy = -0.551655727436E+02 energy without entropy= -0.536534590650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7531238E-01 (-0.8270926E-02)
number of electron 87.9999990 magnetization
augmentation part 1.7561116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
1.9102 0.8615 0.8615 0.7563 0.4576 0.4576 0.3220 0.3220 0.3219 0.2117
0.2117 0.2109 0.2109 0.1375 0.1195 0.1195 0.0923 0.0817 0.0745 0.0663
0.0663 0.0523 0.0523 0.0240 0.0305 0.0305 0.0588 0.0570 0.0557 0.0497
0.0469 0.0290 0.0349 0.0371
free energy = -0.550902603651E+02 energy without entropy= -0.535956342630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3522947E-01 (-0.1603764E-01)
number of electron 88.0000002 magnetization
augmentation part 1.8263857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2499
2.0274 0.8259 0.8259 0.8393 0.4550 0.4550 0.3203 0.3203 0.2827 0.2827
0.2538 0.2117 0.2117 0.1488 0.1206 0.1206 0.1235 0.0831 0.0831 0.0678
0.0661 0.0661 0.0240 0.0305 0.0305 0.0523 0.0523 0.0290 0.0349 0.0567
0.0567 0.0545 0.0469 0.0497 0.0371
free energy = -0.550550308928E+02 energy without entropy= -0.535777763303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3333205E-01 (-0.2672101E-02)
number of electron 88.0000001 magnetization
augmentation part 1.7297381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2549
2.0620 0.8866 0.7947 0.7947 0.5100 0.5100 0.3704 0.3704 0.3146 0.3146
0.2672 0.2116 0.2116 0.1527 0.1527 0.1200 0.1200 0.0898 0.0884 0.0826
0.0664 0.0664 0.0240 0.0305 0.0305 0.0523 0.0523 0.0290 0.0349 0.0628
0.0564 0.0564 0.0547 0.0469 0.0497 0.0371
free energy = -0.550883629431E+02 energy without entropy= -0.535596444778E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2313352E-01 (-0.5309083E-02)
number of electron 87.9999994 magnetization
augmentation part 1.6870471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
2.0815 0.8722 0.7631 0.7631 0.6485 0.6485 0.4120 0.4120 0.3219 0.3219
0.2980 0.2116 0.2116 0.1578 0.1578 0.1262 0.1201 0.1201 0.0977 0.0825
0.0825 0.0240 0.0305 0.0305 0.0663 0.0663 0.0523 0.0523 0.0290 0.0349
0.0636 0.0565 0.0565 0.0546 0.0469 0.0497 0.0371
free energy = -0.551114964587E+02 energy without entropy= -0.535773760756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 39) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4825038E-01 (-0.6589903E-02)
number of electron 88.0000000 magnetization
augmentation part 1.7893740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
2.1275 0.9420 0.9420 0.8552 0.6942 0.6942 0.4497 0.4497 0.3237 0.3237
0.2933 0.2116 0.2116 0.2320 0.1900 0.1900 0.1344 0.1204 0.1204 0.0945
0.0829 0.0829 0.0240 0.0305 0.0305 0.0663 0.0663 0.0523 0.0523 0.0290
0.0349 0.0633 0.0565 0.0565 0.0546 0.0469 0.0497 0.0371
free energy = -0.550632460804E+02 energy without entropy= -0.535564255114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9643362E-02 (-0.1047844E-02)
number of electron 87.9999999 magnetization
augmentation part 1.8313531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
2.1958 1.0256 1.0256 0.8607 0.6880 0.6880 0.4635 0.4635 0.3241 0.3241
0.3454 0.3454 0.2116 0.2116 0.1768 0.1768 0.1341 0.1204 0.1204 0.0947
0.0829 0.0829 0.0240 0.0305 0.0305 0.0290 0.0349 0.0523 0.0523 0.0371
0.0663 0.0663 0.0469 0.0497 0.0631 0.0565 0.0565 0.0546 0.0611
free energy = -0.550728894421E+02 energy without entropy= -0.535912107639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 41) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7632401E-02 (-0.8840461E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8197968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
2.2677 0.8772 0.8772 0.8361 0.8361 0.6470 0.4871 0.4871 0.4086 0.4086
0.3250 0.3250 0.3088 0.2116 0.2116 0.1718 0.1718 0.1310 0.1203 0.1203
0.0947 0.0829 0.0829 0.0240 0.0305 0.0305 0.0290 0.0349 0.0371 0.0523
0.0523 0.0663 0.0663 0.0469 0.0633 0.0497 0.0546 0.0565 0.0565 0.0586
free energy = -0.550805218431E+02 energy without entropy= -0.535932647542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4635824E-02 (-0.3392617E-03)
number of electron 87.9999998 magnetization
augmentation part 1.8268384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2854
2.2695 0.9563 0.8596 0.8596 0.6312 0.6312 0.5225 0.5225 0.4391 0.4391
0.3982 0.3246 0.3246 0.3118 0.2116 0.2116 0.1732 0.1732 0.1320 0.1203
0.1203 0.0947 0.0829 0.0829 0.0240 0.0305 0.0305 0.0290 0.0349 0.0371
0.0523 0.0523 0.0663 0.0663 0.0469 0.0633 0.0497 0.0546 0.0565 0.0565
0.0584
free energy = -0.550758860194E+02 energy without entropy= -0.535875271638E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9021119E-02 (-0.3523145E-02)
number of electron 87.9999999 magnetization
augmentation part 1.9029914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2897
2.2706 1.0401 0.8434 0.8434 0.6325 0.6325 0.5329 0.5329 0.4817 0.4817
0.4635 0.3248 0.3248 0.2758 0.2758 0.2116 0.2116 0.1721 0.1721 0.1318
0.1203 0.1203 0.0947 0.0829 0.0829 0.0240 0.0305 0.0305 0.0290 0.0349
0.0371 0.0523 0.0523 0.0663 0.0663 0.0469 0.0633 0.0497 0.0546 0.0565
0.0565 0.0584
free energy = -0.550668648999E+02 energy without entropy= -0.536258264655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 44) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6884594E-02 (-0.3704397E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9519708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
2.2679 1.0123 0.8312 0.8312 0.7050 0.7050 0.5406 0.5406 0.4905 0.4905
0.4357 0.3252 0.3252 0.3330 0.3330 0.2880 0.2116 0.2116 0.1732 0.1732
0.1319 0.1203 0.1203 0.0947 0.0829 0.0829 0.0240 0.0305 0.0305 0.0290
0.0349 0.0371 0.0523 0.0523 0.0663 0.0663 0.0469 0.0633 0.0497 0.0546
0.0565 0.0565 0.0584
free energy = -0.550737494939E+02 energy without entropy= -0.536634582791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1444739E-04 (-0.3008836E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9133887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3190
2.3265 1.0119 1.0119 0.9140 0.9140 0.8354 0.8354 0.5108 0.5108 0.4522
0.4522 0.4598 0.3250 0.3250 0.3492 0.3492 0.2116 0.2116 0.2394 0.1729
0.1729 0.1318 0.1203 0.1203 0.0947 0.0829 0.0829 0.0240 0.0305 0.0305
0.0290 0.0349 0.0371 0.0523 0.0523 0.0663 0.0663 0.0469 0.0633 0.0497
0.0546 0.0565 0.0565 0.0584
free energy = -0.550737639413E+02 energy without entropy= -0.536406284865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 46) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1808962E-02 (-0.9038455E-03)
number of electron 88.0000002 magnetization
augmentation part 1.9155207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
2.2962 1.0419 1.0419 0.6771 0.6771 0.6838 0.6838 0.5795 0.5795 0.3236
0.3236 0.3067 0.3067 0.1986 0.1986 0.2223 0.2223 0.1583 0.1317 0.0992
0.0105 0.0171 0.0171 0.0839 0.0225 0.0338 0.0338 0.0320 0.0373 0.0710
0.0702 0.0497 0.0637 0.0591 0.0591 0.0532 0.0550 0.0565 0.0565 0.0587
free energy = -0.550755729035E+02 energy without entropy= -0.536516477098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 47) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.2436556E-03 (-0.4840540E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9197449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
2.2972 1.0818 1.0818 0.6919 0.6919 0.6938 0.6938 0.6254 0.6254 0.3292
0.3292 0.2468 0.2468 0.3299 0.3299 0.2996 0.2996 0.1751 0.1319 0.0989
0.0117 0.0130 0.0167 0.0236 0.0236 0.0846 0.0311 0.0371 0.0461 0.0461
0.0695 0.0592 0.0592 0.0679 0.0526 0.0526 0.0637 0.0561 0.0582 0.0582
0.0588
free energy = -0.550753292480E+02 energy without entropy= -0.536517952237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1537828E-03 (-0.2363545E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9177957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
2.3141 1.0145 1.0145 0.8136 0.8136 0.7057 0.6866 0.6866 0.4261 0.4261
0.3720 0.3720 0.2120 0.2120 0.3101 0.3101 0.2682 0.2682 0.2724 0.1779
0.1315 0.0972 0.0112 0.0155 0.0841 0.0202 0.0222 0.0353 0.0353 0.0313
0.0371 0.0714 0.0651 0.0640 0.0512 0.0512 0.0570 0.0570 0.0595 0.0595
0.0556 0.0588
free energy = -0.550751754651E+02 energy without entropy= -0.536482789334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 49) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.6969093E-04 (-0.2510417E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9226400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
2.3678 1.0215 1.0215 1.0337 1.0337 0.9470 0.7534 0.7534 0.6352 0.6352
0.4453 0.4453 0.3554 0.3554 0.2252 0.2252 0.3065 0.3065 0.2572 0.1686
0.1313 0.0996 0.0114 0.0143 0.0183 0.0255 0.0291 0.0332 0.0332 0.0842
0.0374 0.0752 0.0752 0.0687 0.0492 0.0492 0.0635 0.0593 0.0593 0.0532
0.0590 0.0565 0.0565
free energy = -0.550751057742E+02 energy without entropy= -0.536471869764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 50) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4936138E-03 (-0.2603776E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9357907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3582
2.4571 1.6271 1.0089 1.0089 1.0177 1.0177 0.7589 0.7589 0.6604 0.6604
0.5070 0.4231 0.4231 0.3666 0.3666 0.2202 0.2202 0.3023 0.3023 0.2490
0.1631 0.1302 0.1003 0.0113 0.0139 0.0181 0.0269 0.0269 0.0836 0.0836
0.0345 0.0345 0.0374 0.0673 0.0673 0.0496 0.0496 0.0634 0.0597 0.0597
0.0536 0.0589 0.0561 0.0561
free energy = -0.550755993880E+02 energy without entropy= -0.536541059399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 51) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1715236E-03 (-0.1592047E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9305787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
2.3173 1.5535 1.2119 0.8548 0.8548 0.7184 0.7184 0.6022 0.4563 0.4563
0.3803 0.3803 0.4030 0.3151 0.2955 0.2630 0.1700 0.1281 0.1053 0.0474
0.0474 0.0085 0.0107 0.0838 0.0182 0.0766 0.0276 0.0276 0.0337 0.0388
0.0426 0.0485 0.0485 0.0644 0.0644 0.0634 0.0621 0.0558 0.0564 0.0585
free energy = -0.550754278643E+02 energy without entropy= -0.536498650035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 52) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1380294E-03 ( 0.1747064E-06)
number of electron 88.0000002 magnetization
augmentation part 1.9270303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
2.3299 1.5556 1.1763 0.8872 0.8872 0.9325 0.9325 0.5318 0.4766 0.4766
0.4189 0.3298 0.3298 0.3088 0.3088 0.2995 0.2397 0.1311 0.0834 0.0834
0.1087 0.0084 0.0115 0.0159 0.0235 0.0235 0.0828 0.0771 0.0343 0.0679
0.0679 0.0433 0.0433 0.0479 0.0479 0.0592 0.0592 0.0618 0.0618 0.0559
0.0521
free energy = -0.550755658937E+02 energy without entropy= -0.536476295646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6096580E-04 (-0.1533574E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9250325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3367
2.3437 1.6703 0.9180 0.9180 0.9575 0.8116 0.8116 0.5878 0.5878 0.5471
0.4161 0.4161 0.4120 0.3667 0.3043 0.2964 0.1533 0.1533 0.2439 0.1303
0.1089 0.0087 0.0116 0.0141 0.0141 0.0819 0.0819 0.0277 0.0753 0.0311
0.0345 0.0476 0.0476 0.0471 0.0570 0.0570 0.0629 0.0629 0.0608 0.0530
0.0530 0.0561
free energy = -0.550756268595E+02 energy without entropy= -0.536453248938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 54) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7847277E-04 (-0.1025242E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9241676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
2.4031 1.8628 0.9953 0.9953 0.8099 0.8099 0.7962 0.7962 0.7729 0.5466
0.4210 0.4210 0.4374 0.3682 0.2331 0.2331 0.3022 0.3022 0.2493 0.1288
0.1263 0.0961 0.0084 0.0117 0.0149 0.0163 0.0822 0.0653 0.0653 0.0290
0.0722 0.0330 0.0573 0.0573 0.0382 0.0434 0.0485 0.0485 0.0630 0.0630
0.0552 0.0561 0.0580
free energy = -0.550757053323E+02 energy without entropy= -0.536446065871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8421656E-04 ( 0.4568861E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9246123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
2.5564 2.0206 1.1945 1.1945 0.9786 0.9786 0.8392 0.8392 0.5680 0.4847
0.4847 0.4647 0.3907 0.3907 0.2526 0.2526 0.3727 0.3382 0.3030 0.2569
0.1301 0.0986 0.0986 0.0080 0.0115 0.0147 0.0147 0.0749 0.0749 0.0823
0.0280 0.0328 0.0362 0.0584 0.0584 0.0691 0.0450 0.0450 0.0497 0.0638
0.0610 0.0544 0.0561 0.0573
free energy = -0.550757895489E+02 energy without entropy= -0.536441563987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 56) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4510338E-04 ( 0.1724143E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9254836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.1723 1.5307 1.1890 0.8934 0.7443 0.7443 0.5684 0.5684 0.5960 0.4870
0.4870 0.3592 0.3592 0.3491 0.2897 0.2660 0.1454 0.1182 0.0993 0.0834
0.0834 0.0845 0.0082 0.0113 0.0139 0.0173 0.0278 0.0278 0.0713 0.0331
0.0331 0.0370 0.0628 0.0628 0.0520 0.0520 0.0495 0.0594 0.0547 0.0559
free energy = -0.550758346522E+02 energy without entropy= -0.536448723445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 57) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1658818E-04 ( 0.2073270E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9248161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
2.2245 1.7368 1.2437 0.7460 0.7460 0.8463 0.6832 0.5729 0.5729 0.4925
0.4925 0.3848 0.3848 0.3495 0.3370 0.2889 0.2331 0.1302 0.0992 0.0992
0.0092 0.0114 0.0139 0.0180 0.0837 0.0716 0.0716 0.0292 0.0292 0.0316
0.0316 0.0369 0.0713 0.0660 0.0471 0.0510 0.0540 0.0540 0.0560 0.0598
0.0590
free energy = -0.550758512404E+02 energy without entropy= -0.536447126748E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1092306E-04 ( 0.3513838E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9255042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3465
2.3281 1.7707 1.4407 0.9814 0.8059 0.8059 0.6290 0.6290 0.5327 0.5327
0.4685 0.3955 0.3955 0.3734 0.3521 0.3343 0.2866 0.2415 0.1300 0.1011
0.0077 0.0109 0.0166 0.0139 0.0849 0.0849 0.0273 0.0273 0.0686 0.0686
0.0730 0.0287 0.0330 0.0372 0.0621 0.0592 0.0565 0.0565 0.0554 0.0528
0.0528 0.0425
free energy = -0.550758621635E+02 energy without entropy= -0.536447033895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1766846E-04 ( 0.2372489E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9253857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
2.7895 1.9369 1.6646 1.0194 0.7881 0.7881 0.6172 0.6172 0.6026 0.6026
0.5433 0.5433 0.4923 0.3950 0.3950 0.3380 0.3380 0.2846 0.2404 0.1304
0.0971 0.0083 0.0833 0.0112 0.0140 0.0173 0.0768 0.0674 0.0674 0.0278
0.0278 0.0316 0.0316 0.0367 0.0679 0.0679 0.0433 0.0600 0.0549 0.0549
0.0537 0.0560 0.0556
free energy = -0.550758798319E+02 energy without entropy= -0.536446415102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 60) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3059712E-04 ( 0.8856096E-06)
number of electron 88.0000002 magnetization
augmentation part 1.9259996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3896
2.7156 2.1176 1.8576 1.0692 0.9320 0.7056 0.7056 0.5968 0.5968 0.6362
0.5454 0.5454 0.4589 0.4589 0.4304 0.3516 0.3516 0.2939 0.2939 0.2359
0.1299 0.0994 0.0083 0.0111 0.0141 0.0163 0.0833 0.0284 0.0284 0.0314
0.0314 0.0767 0.0678 0.0678 0.0369 0.0677 0.0677 0.0420 0.0595 0.0548
0.0548 0.0559 0.0559 0.0521
free energy = -0.550759104291E+02 energy without entropy= -0.536449160632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5699028E-05 ( 0.2861770E-05)
number of electron 88.0000002 magnetization
augmentation part 1.9259996 magnetization
free energy = -0.550759161281E+02 energy without entropy= -0.536448231761E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0566 2 -94.2198 3 -62.5191 4 -62.0868 5 -62.9217
6 -62.0109 7 -62.0342 8 -61.9119 9 -62.0964 10 -59.9803
11 -80.0433 12 -80.0488 13 -79.8508 14 -79.9607 15 -43.2986
16 -41.8157 17 -41.4874 18 -41.4492 19 -43.9244 20 -41.9195
21 -41.6519 22 -43.7913 23 -43.9110 24 -41.7082 25 -43.3880
26 -43.4034 27 -45.2081 28 -41.6524 29 -41.4464 30 -41.6585
31 -41.5032 32 -41.6194 33 -41.4670 34 -41.5722 35 -41.6903
36 -44.6279 37 -45.1031 38 -43.3796
E-fermi : -5.7775 XC(G=0): -2.0852 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6732 2.00000
2 -20.6671 2.00000
3 -20.6413 2.00000
4 -20.6078 2.00000
5 -16.5930 2.00000
6 -16.3583 2.00000
7 -16.3557 2.00000
8 -16.3447 2.00000
9 -16.3014 2.00000
10 -15.9005 2.00000
11 -15.5581 2.00000
12 -14.7219 2.00000
13 -14.2395 2.00000
14 -12.7031 2.00000
15 -11.1146 2.00000
16 -9.0106 2.00000
17 -8.0696 2.00000
18 -8.0519 2.00000
19 -8.0490 2.00000
20 -8.0448 2.00000
21 -8.0436 2.00000
22 -6.1775 2.01598
23 -6.1281 2.03260
24 -6.0123 2.07005
25 -5.9459 2.00011
26 -5.9007 1.85382
27 -5.8966 1.83609
28 -5.8742 1.72176
29 -5.8702 1.69876
30 -5.8668 1.67843
31 -5.8615 1.64620
32 -5.8535 1.59452
33 -5.8494 1.56717
34 -5.8410 1.50870
35 -5.8391 1.49451
36 -5.8308 1.43378
37 -5.8241 1.38224
38 -5.8227 1.37156
39 -5.8222 1.36777
40 -5.8073 1.24889
41 -5.7971 1.16457
42 -5.7924 1.12585
43 -5.7813 1.03225
44 -5.7703 0.93909
45 -5.7686 0.92470
46 -5.7653 0.89671
47 -5.7614 0.86443
48 -5.7521 0.78685
49 -5.7459 0.73585
50 -5.7360 0.65680
51 -5.7273 0.58963
52 -5.7244 0.56773
53 -5.7165 0.50905
54 -5.7114 0.47285
55 -5.7076 0.44660
56 -5.7032 0.41682
57 -5.7000 0.39525
58 -5.6965 0.37281
59 -5.6917 0.34277
60 -5.6883 0.32177
61 -5.6848 0.30119
62 -5.6776 0.26000
63 -5.6673 0.20625
64 -5.6585 0.16420
65 -5.6253 0.04107
66 -5.5689 -0.05805
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.000 0.000 0.000
27.888 38.927 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.001 0.001 8.206 0.001 0.001
0.000 0.000 0.001 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.001 -0.000 4.397 0.001 -0.000 8.206
0.000 0.001 8.206 0.001 0.001 15.325 0.002 0.002
0.000 0.000 0.001 8.207 -0.000 0.002 15.326 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.324
total augmentation occupancy for first ion, spin component: 1
1.519 0.188 -0.028 0.008 0.009 0.004 0.001 -0.001
0.188 0.025 0.012 -0.011 -0.005 0.001 -0.000 -0.000
-0.028 0.012 0.484 -0.045 -0.036 0.029 -0.001 -0.001
0.008 -0.011 -0.045 0.451 0.009 -0.001 0.027 -0.000
0.009 -0.005 -0.036 0.009 0.500 -0.001 -0.000 0.030
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.030 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -234.55475 -250.39283 -69.03945 -110.31840 -69.25563 -48.83440
Hartree 759.55913 738.47786 802.71217 -66.20460 -30.93008 -47.37872
E(xc) -297.13683 -297.05658 -296.50132 -0.58392 -0.15061 0.17363
Local -1404.65637 -1356.47650 -1608.17221 176.62686 102.68389 88.84315
n-local -21.59937 -16.56385 -19.16048 3.84542 -0.20035 -3.70379
augment 11.49675 11.41501 11.43778 0.01454 0.07972 0.19959
Kinetic 1169.55800 1152.51874 1166.59220 -2.16409 -2.07516 10.23333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4271350 -12.1718520 -6.2250072 1.2158003 0.1517874 -0.4672000
in kB -3.6986458 -3.9396900 -2.0148617 0.3935207 0.0491294 -0.1512196
external PRESSURE = -3.2177325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.265E+01 -.650E+00 0.818E+01 -.268E+01 0.521E+00 -.829E+01 0.270E-01 0.181E+00 0.171E+00 0.521E-03 -.796E-03 0.232E-03
-.700E+01 -.203E+02 0.919E+02 0.578E+01 0.179E+02 -.834E+02 0.151E+01 0.290E+01 -.102E+02 0.288E-02 -.740E-03 -.195E-02
-.861E+01 0.402E+02 0.833E+00 0.100E+02 -.462E+02 -.466E+00 -.158E+01 0.608E+01 -.302E+00 0.436E-03 0.277E-02 -.687E-03
0.176E+02 -.179E+02 0.114E+02 -.278E+02 0.310E+02 -.175E+02 0.102E+02 -.130E+02 0.608E+01 0.919E-03 0.167E-03 0.105E-02
-.179E+01 -.583E+01 0.888E+01 0.159E+01 0.558E+01 -.949E+01 0.320E+00 0.356E+00 0.957E+00 -.968E-03 0.177E-03 -.105E-02
0.151E+02 0.192E+01 0.158E+02 -.218E+02 -.286E+01 -.319E+02 0.658E+01 0.881E+00 0.157E+02 -.183E-02 0.525E-03 -.220E-02
0.141E+02 -.176E+02 0.188E+02 -.253E+02 0.268E+02 -.289E+02 0.111E+02 -.905E+01 0.998E+01 -.133E-02 0.597E-04 -.102E-02
0.306E+01 0.203E+01 0.314E+02 -.178E+01 -.491E+01 -.496E+02 -.121E+01 0.263E+01 0.169E+02 0.239E-03 0.122E-02 0.185E-03
-.198E+02 0.686E+01 -.163E+01 0.347E+02 -.968E+01 -.723E+01 -.151E+02 0.287E+01 0.897E+01 -.166E-02 0.590E-03 0.345E-03
0.136E+02 0.223E+02 -.696E+02 -.143E+02 -.238E+02 0.743E+02 0.523E+00 0.116E+01 -.303E+01 0.244E-02 -.118E-02 -.114E-03
-.216E+02 -.503E+01 0.142E+02 0.223E+02 0.441E+01 -.143E+02 -.969E+00 0.751E+00 0.287E+00 0.576E-03 -.174E-02 -.730E-03
-.624E+01 0.329E+02 -.167E+02 0.656E+01 -.332E+02 0.166E+02 -.357E+00 0.540E+00 0.308E-01 -.112E-02 -.324E-02 -.758E-03
0.841E+01 -.691E+01 -.478E+00 -.916E+01 0.761E+01 0.147E+01 0.829E+00 -.812E+00 -.114E+01 0.282E-02 -.373E-02 -.271E-02
0.146E+01 -.167E+02 -.157E+02 -.147E+01 0.168E+02 0.153E+02 0.242E-01 -.737E-02 0.522E+00 0.125E-02 -.229E-02 0.292E-02
0.314E+02 -.465E+01 -.215E+02 -.356E+02 0.544E+01 0.239E+02 0.431E+01 -.844E+00 -.258E+01 -.630E-03 0.318E-03 0.391E-03
-.125E+01 -.224E+01 -.704E+00 0.122E+01 0.216E+01 0.724E+00 0.171E-02 0.232E-01 -.189E-02 0.363E-03 0.169E-03 0.126E-03
0.192E+01 0.230E+01 -.552E+00 -.198E+01 -.233E+01 0.556E+00 0.482E-02 0.685E-02 0.235E-01 -.208E-03 0.203E-03 0.243E-03
0.143E+01 -.193E+01 -.330E+01 -.146E+01 0.171E+01 0.309E+01 0.225E-01 -.208E-01 -.406E-01 -.578E-04 0.809E-04 -.353E-03
0.116E+02 -.195E+02 -.132E+01 -.127E+02 0.215E+02 0.188E+01 0.143E+01 -.303E+01 -.589E+00 0.292E-03 0.535E-04 -.347E-03
0.124E+01 -.627E+01 -.457E+01 -.116E+01 0.615E+01 0.427E+01 -.872E-01 0.890E-01 -.711E-01 -.726E-03 -.839E-04 -.212E-03
-.132E+01 -.423E+01 -.237E+01 0.132E+01 0.419E+01 0.237E+01 -.148E-01 0.121E-01 -.111E-01 0.964E-04 0.236E-03 0.185E-03
0.419E+01 -.599E+01 -.383E+02 -.467E+01 0.715E+01 0.456E+02 0.375E+00 -.927E+00 -.596E+01 0.169E-03 0.144E-03 -.129E-02
-.103E+01 -.646E+01 0.564E+01 0.199E+01 0.585E+01 -.635E+01 -.118E+01 0.155E+01 0.686E+00 0.652E-04 0.237E-03 -.661E-04
0.629E+01 0.154E+01 -.133E+01 -.610E+01 -.152E+01 0.132E+01 -.328E-01 -.112E-01 -.219E-01 0.524E-05 -.480E-03 -.174E-03
-.240E+02 0.193E+02 -.219E+02 0.274E+02 -.223E+02 0.251E+02 -.326E+01 0.290E+01 -.314E+01 0.199E-02 -.195E-02 0.191E-02
-.143E+02 -.158E+01 -.376E+02 0.166E+02 0.177E+01 0.430E+02 -.221E+01 -.109E+00 -.510E+01 -.329E-03 0.787E-04 -.921E-04
0.132E+02 -.149E+01 0.382E+01 -.167E+02 0.179E+01 -.259E+01 0.405E+01 -.249E+00 -.907E+00 0.405E-03 -.154E-03 0.301E-03
0.106E+01 -.330E+00 0.226E+01 -.104E+01 0.266E+00 -.221E+01 0.174E-02 -.383E-02 0.637E-02 -.180E-03 0.518E-04 -.201E-03
0.147E+01 -.347E+00 0.182E+01 -.147E+01 0.367E+00 -.181E+01 0.448E-02 0.134E-01 0.125E-01 0.464E-03 0.293E-03 -.300E-03
-.128E+01 -.253E+01 -.179E+01 0.118E+01 0.235E+01 0.173E+01 0.150E-01 0.587E-02 -.380E-01 0.613E-03 0.491E-04 -.119E-03
0.305E+01 0.151E+00 -.853E+00 -.295E+01 -.967E-01 0.823E+00 0.351E-01 0.169E-01 -.162E-01 0.138E-03 0.353E-04 -.263E-04
-.340E+01 -.930E+00 0.312E+01 0.349E+01 0.652E+00 -.283E+01 -.839E-02 -.272E-01 0.294E-01 -.277E-03 0.220E-03 -.478E-03
-.282E+00 0.478E+00 0.307E+01 0.333E+00 -.476E+00 -.306E+01 -.610E-02 0.118E-01 0.212E-01 -.812E-04 -.990E-04 0.246E-03
0.145E+01 -.261E+01 -.105E+01 -.145E+01 0.260E+01 0.104E+01 0.454E-03 -.374E-02 -.112E-01 -.544E-03 0.909E-04 0.428E-03
-.229E+01 -.317E+01 0.131E+01 0.209E+01 0.342E+01 -.154E+01 -.306E-01 0.140E-01 -.647E-01 0.270E-03 -.526E-03 -.443E-03
-.864E+01 -.424E+01 -.138E+02 0.906E+01 0.406E+01 0.149E+02 -.515E+00 -.150E+00 -.123E+01 -.987E-03 0.332E-05 -.106E-02
-.183E+02 0.903E+00 0.191E+02 0.212E+02 -.126E+01 -.212E+02 -.329E+01 0.406E+00 0.227E+01 -.116E-02 -.867E-05 0.686E-03
-.216E+02 0.294E+02 -.128E+02 0.247E+02 -.334E+02 0.146E+02 -.306E+01 0.394E+01 -.188E+01 -.110E-03 0.377E-03 0.734E-05
-----------------------------------------------------------------------------------------------
-.839E+01 0.916E+00 -.263E+02 0.000E+00 -.711E-14 -.391E-13 0.838E+01 -.897E+00 0.263E+02 0.475E-02 -.887E-02 -.711E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006007 0.050532 0.062265
20.25142 2.90070 6.66354 0.298432 0.544749 -1.653755
8.53721 2.46840 10.74345 -0.153888 0.117993 0.064008
21.92157 7.82256 1.22462 -0.041392 0.075181 -0.029642
2.96905 15.24182 7.82519 0.112968 0.113761 0.350761
3.28105 12.00638 10.47275 -0.211256 -0.055634 -0.395781
15.08520 11.75126 9.23763 -0.137894 0.055759 -0.141592
0.67957 10.02357 5.69141 0.065479 -0.250240 -1.356165
11.65285 4.83437 3.09705 -0.184530 0.058422 0.114031
20.03347 2.48673 8.25253 -0.161029 -0.357970 1.725642
16.74762 4.98965 12.46809 -0.306705 0.127914 0.205755
14.83398 2.55321 0.35605 -0.037902 0.225468 -0.057149
8.90393 7.90569 12.98635 0.083459 -0.115431 -0.155494
8.23989 10.29402 17.21150 0.014808 0.030231 0.037096
10.67999 5.02456 3.68362 0.195244 -0.055203 -0.150885
10.03783 13.97410 1.05749 -0.027533 -0.057548 0.018124
6.06846 3.79633 2.14322 -0.053559 -0.017855 0.028222
3.43769 2.96777 10.56439 -0.012931 -0.236552 -0.248996
7.87253 4.62867 10.78126 0.343276 -1.011420 -0.024304
14.35908 5.79365 14.50349 -0.014601 -0.032986 -0.370231
16.70957 9.51567 14.69212 -0.015389 -0.023752 -0.007944
0.61264 10.19153 6.76788 -0.104139 0.227712 1.373053
8.24345 3.85919 10.63774 -0.220145 0.947875 -0.020159
5.12395 7.66396 13.59935 0.161940 0.008054 -0.030897
15.77396 11.14026 9.90019 0.158760 -0.007905 0.065334
3.72950 12.03329 11.50360 0.139144 0.089366 0.318081
11.84675 7.28834 11.88022 0.498686 0.053402 0.329031
15.08682 15.02575 6.79667 0.025456 -0.068076 0.059226
17.91466 8.91740 6.54236 0.009596 0.033498 0.023829
-0.30193 6.19075 9.14222 -0.082833 -0.175587 -0.100759
0.31610 9.60963 12.01207 0.136553 0.071210 -0.046132
6.78995 13.60263 8.56386 0.074560 -0.305582 0.313132
2.31722 2.15594 3.49693 0.044682 0.014157 0.030228
2.27544 12.66748 0.61953 -0.004149 -0.009685 -0.011836
8.20032 11.41299 10.51239 -0.230261 0.263917 -0.301273
12.41275 7.37226 12.85577 -0.089194 -0.330730 -0.177549
12.55124 7.21342 11.44959 -0.318346 0.045247 0.166436
0.57416 6.98123 1.62613 0.038627 -0.042294 -0.003710
-----------------------------------------------------------------------------------
total drift: -0.000616 0.009864 -0.001425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.0759161281 eV
energy without entropy= -53.6448231761 energy(sigma->0) = -54.59888514
d Force = 0.4969806E+00[ 0.162E+00, 0.832E+00] d Energy = 0.5674707E+00-0.705E-01
d Force = 0.4248276E+01[ 0.414E+01, 0.435E+01] d Ewald = 0.4355779E+01-0.108E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.704E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 63.7794
eigenvalue spectrum of G is427.2539267.0997190.9998 29.6023 17.0514 8.9612 4.7799 4.7799 2.5937 0.7498
0.8152 0.1935 0.3042 0.7533 0.7533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1739708E+01 (-0.6846739E+02)
number of electron 88.0000011 magnetization
augmentation part 1.9498879 magnetization
free energy = -0.533362024687E+02 energy without entropy= -0.522931316208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6652664E+02 (-0.2284882E+02)
number of electron 88.0000006 magnetization
augmentation part 1.7069669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
0.1873
free energy = -0.119862838727E+03 energy without entropy= -0.119960791922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3366397E+02 (-0.1276158E+02)
number of electron 87.9999967 magnetization
augmentation part 2.2858679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1628
0.1628 0.1628
free energy = -0.861988689319E+02 energy without entropy= -0.861052467206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1976369E+02 (-0.4288345E+01)
number of electron 87.9999987 magnetization
augmentation part 3.2086768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1518
0.1607 0.1607 0.1340
free energy = -0.664351797576E+02 energy without entropy= -0.664085058067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3837373E+01 (-0.4571413E+01)
number of electron 88.0000055 magnetization
augmentation part 0.8810422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1393
0.1897 0.1897 0.1273 0.0506
free energy = -0.625978072289E+02 energy without entropy= -0.625431194387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8648587E+00 (-0.3760151E+01)
number of electron 87.9999952 magnetization
augmentation part 1.8990507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.2594 0.2594 0.0988 0.0988 0.0422
free energy = -0.634626659002E+02 energy without entropy= -0.628014080422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2968748E+01 (-0.1432378E+01)
number of electron 88.0000015 magnetization
augmentation part 1.3374364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1563
0.3244 0.3244 0.0888 0.0888 0.0747 0.0367
free energy = -0.604939174972E+02 energy without entropy= -0.600431122864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3406546E+01 (-0.1145699E+01)
number of electron 87.9999998 magnetization
augmentation part 2.2330467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1438
0.3304 0.3304 0.0991 0.0991 0.0536 0.0536 0.0404
free energy = -0.570873719425E+02 energy without entropy= -0.567155495067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1574400E+01 (-0.2807783E+00)
number of electron 87.9999994 magnetization
augmentation part 1.5278291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1285
0.3287 0.3287 0.1010 0.1010 0.0502 0.0478 0.0478 0.0232
free energy = -0.555129719720E+02 energy without entropy= -0.548786201140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3934538E+00 (-0.1448480E+00)
number of electron 87.9999994 magnetization
augmentation part 1.9229818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1242
0.3136 0.3136 0.0947 0.0947 0.0859 0.0859 0.0663 0.0365 0.0267
free energy = -0.551195182107E+02 energy without entropy= -0.543347281580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1057419E+01 (-0.6399051E+00)
number of electron 87.9999995 magnetization
augmentation part 2.1308325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1219
0.3033 0.3033 0.1195 0.1195 0.0972 0.0972 0.0730 0.0462 0.0381 0.0213
free energy = -0.561769373671E+02 energy without entropy= -0.554583248828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1909138E+00 (-0.5112179E+00)
number of electron 87.9999980 magnetization
augmentation part 2.0900276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1156
0.3107 0.3107 0.1211 0.1211 0.1016 0.1016 0.0656 0.0499 0.0403 0.0266
0.0220
free energy = -0.563678511406E+02 energy without entropy= -0.557272189003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2525302E+00 (-0.1571001E+00)
number of electron 87.9999984 magnetization
augmentation part 2.1053279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1077
0.3111 0.3111 0.1226 0.1226 0.1018 0.1018 0.0655 0.0523 0.0399 0.0298
0.0217 0.0128
free energy = -0.561153209418E+02 energy without entropy= -0.553334093868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7715184E-01 (-0.4249865E-01)
number of electron 87.9999985 magnetization
augmentation part 2.1359883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1070
0.3158 0.3158 0.1275 0.1275 0.1058 0.1058 0.0593 0.0595 0.0595 0.0401
0.0331 0.0204 0.0204
free energy = -0.561924727828E+02 energy without entropy= -0.554208647963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2406771E-03 (-0.1627367E-01)
number of electron 87.9999985 magnetization
augmentation part 2.1309676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0999
0.3157 0.3157 0.1278 0.1278 0.1057 0.1057 0.0627 0.0594 0.0594 0.0401
0.0328 0.0207 0.0175 0.0069
free energy = -0.561927134599E+02 energy without entropy= -0.553682095425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4309119E-01 (-0.2612512E-01)
number of electron 87.9999985 magnetization
augmentation part 2.1422798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1151
0.3161 0.3161 0.1281 0.1648 0.1648 0.1174 0.0949 0.0949 0.0708 0.0708
0.0619 0.0392 0.0392 0.0251 0.0225
free energy = -0.562358046530E+02 energy without entropy= -0.553931762118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2045346E+00 (-0.1495148E+00)
number of electron 87.9999984 magnetization
augmentation part 2.1098569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1279
0.3980 0.3980 0.1472 0.1953 0.1370 0.1370 0.1329 0.1329 0.0784 0.0601
0.0601 0.0422 0.0422 0.0374 0.0255 0.0224
free energy = -0.564403392814E+02 energy without entropy= -0.556198171536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5084962E+00 (-0.3475530E+00)
number of electron 87.9999991 magnetization
augmentation part 1.1389063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
0.4658 0.4658 0.1515 0.1354 0.1354 0.1521 0.1521 0.1561 0.0948 0.0613
0.0613 0.0484 0.0484 0.0392 0.0336 0.0224 0.0254
free energy = -0.569488354332E+02 energy without entropy= -0.560528411220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1328273E+01 (-0.1425065E+00)
number of electron 87.9999985 magnetization
augmentation part 1.5180766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1362
0.5008 0.5008 0.1521 0.1841 0.1841 0.1388 0.1388 0.1178 0.1178 0.0713
0.0601 0.0601 0.0508 0.0508 0.0411 0.0342 0.0224 0.0253
free energy = -0.556205623195E+02 energy without entropy= -0.544300646807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 20) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3220026E+00 (-0.1325244E+00)
number of electron 87.9999988 magnetization
augmentation part 1.6649694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1390
0.5302 0.5302 0.1522 0.1890 0.1890 0.1411 0.1411 0.1410 0.1410 0.0920
0.0591 0.0591 0.0552 0.0552 0.0429 0.0413 0.0336 0.0224 0.0253
free energy = -0.552985597300E+02 energy without entropy= -0.540436248681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2595302E+00 (-0.8490319E-01)
number of electron 88.0000000 magnetization
augmentation part 1.8320644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
0.5777 0.5777 0.1523 0.1971 0.1971 0.1888 0.1413 0.1413 0.1214 0.1214
0.0767 0.0606 0.0606 0.0521 0.0521 0.0420 0.0420 0.0338 0.0224 0.0253
free energy = -0.550390295326E+02 energy without entropy= -0.538586899714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3623440E-01 (-0.1460581E+00)
number of electron 87.9999983 magnetization
augmentation part 1.6505535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.6699 0.6699 0.2725 0.2610 0.2610 0.1523 0.1393 0.1393 0.1307 0.1307
0.0811 0.0616 0.0616 0.0561 0.0561 0.0469 0.0419 0.0224 0.0253 0.0380
0.0334
free energy = -0.550752639324E+02 energy without entropy= -0.537355677715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7990154E-02 (-0.2458048E+00)
number of electron 87.9999997 magnetization
augmentation part 1.7399884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
0.6561 0.6561 0.2727 0.2727 0.1523 0.2354 0.1400 0.1400 0.1391 0.1391
0.0970 0.0738 0.0604 0.0604 0.0567 0.0567 0.0461 0.0413 0.0224 0.0253
0.0332 0.0356
free energy = -0.550832540864E+02 energy without entropy= -0.539100385690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3822466E+00 (-0.1490662E+00)
number of electron 87.9999994 magnetization
augmentation part 1.6809751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1563
0.6405 0.6405 0.2724 0.2724 0.2604 0.1523 0.2258 0.1396 0.1396 0.1327
0.1327 0.0903 0.0622 0.0622 0.0589 0.0589 0.0482 0.0482 0.0411 0.0224
0.0253 0.0331 0.0354
free energy = -0.547010074441E+02 energy without entropy= -0.533083539371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9707932E-01 (-0.1650844E+00)
number of electron 87.9999999 magnetization
augmentation part 1.9756431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1629
0.6553 0.6553 0.3646 0.3646 0.2507 0.2507 0.1523 0.1400 0.1400 0.1354
0.1354 0.0868 0.0868 0.0612 0.0612 0.0581 0.0581 0.0500 0.0466 0.0413
0.0224 0.0253 0.0353 0.0331
free energy = -0.547980867624E+02 energy without entropy= -0.534801217680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1400760E+00 (-0.9156863E-01)
number of electron 87.9999988 magnetization
augmentation part 2.2306842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1722
0.7022 0.7022 0.4745 0.4745 0.1523 0.2253 0.2253 0.1401 0.1401 0.1599
0.1303 0.1303 0.0935 0.0606 0.0606 0.0629 0.0586 0.0586 0.0506 0.0460
0.0413 0.0224 0.0253 0.0352 0.0331
free energy = -0.549381627341E+02 energy without entropy= -0.539143605831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2969593E-01 (-0.9281093E-01)
number of electron 87.9999990 magnetization
augmentation part 2.1704288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1758
0.7197 0.7197 0.5341 0.5341 0.1523 0.2255 0.2255 0.2139 0.1400 0.1400
0.1297 0.1297 0.0817 0.0817 0.0609 0.0609 0.0592 0.0592 0.0505 0.0505
0.0448 0.0414 0.0224 0.0253 0.0352 0.0331
free energy = -0.549084668036E+02 energy without entropy= -0.537522108427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8657260E-01 (-0.8665383E-01)
number of electron 87.9999991 magnetization
augmentation part 1.7977854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1871
0.7387 0.7387 0.6518 0.6518 0.2431 0.2431 0.1523 0.1953 0.1953 0.1400
0.1400 0.1308 0.1308 0.0954 0.0611 0.0611 0.0654 0.0582 0.0582 0.0490
0.0490 0.0446 0.0414 0.0224 0.0253 0.0352 0.0331
free energy = -0.548218942064E+02 energy without entropy= -0.534262684680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9937388E-01 (-0.1352488E+00)
number of electron 87.9999999 magnetization
augmentation part 2.1002252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1849
0.7393 0.7393 0.6615 0.6615 0.1523 0.2367 0.2367 0.2221 0.2221 0.1400
0.1400 0.1310 0.1310 0.0950 0.0716 0.0613 0.0613 0.0633 0.0574 0.0574
0.0224 0.0253 0.0482 0.0482 0.0430 0.0416 0.0331 0.0352
free energy = -0.549212680883E+02 energy without entropy= -0.535721756948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 30) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4219958E-01 (-0.3051174E-01)
number of electron 87.9999999 magnetization
augmentation part 2.1047691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1819
0.7028 0.7028 0.6783 0.6783 0.3192 0.2356 0.2356 0.1523 0.1400 0.1400
0.1334 0.1334 0.1301 0.1243 0.0822 0.0822 0.0614 0.0614 0.0662 0.0587
0.0587 0.0486 0.0486 0.0224 0.0253 0.0442 0.0414 0.0352 0.0331
free energy = -0.548790685057E+02 energy without entropy= -0.535925772271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7850080E-01 (-0.2334922E-01)
number of electron 87.9999997 magnetization
augmentation part 2.1733625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1989
0.8633 0.8633 0.6807 0.6807 0.4058 0.1523 0.2265 0.2265 0.2055 0.2055
0.1400 0.1400 0.1606 0.1313 0.1313 0.0928 0.0687 0.0613 0.0613 0.0585
0.0585 0.0224 0.0253 0.0550 0.0483 0.0483 0.0437 0.0415 0.0331 0.0352
free energy = -0.548005677013E+02 energy without entropy= -0.535331195150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1338153E-01 (-0.5328758E-01)
number of electron 87.9999997 magnetization
augmentation part 2.0025404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2102
1.0477 1.0477 0.6747 0.6747 0.3786 0.3786 0.1523 0.2235 0.2235 0.1400
0.1400 0.1657 0.1657 0.1314 0.1314 0.0913 0.0846 0.0707 0.0613 0.0613
0.0585 0.0585 0.0224 0.0253 0.0553 0.0484 0.0484 0.0438 0.0415 0.0331
0.0352
free energy = -0.547871861705E+02 energy without entropy= -0.534426953059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1454366E-01 (-0.7309003E-01)
number of electron 88.0000001 magnetization
augmentation part 1.9724691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
1.1731 1.1731 0.6844 0.6844 0.4287 0.4287 0.1523 0.2318 0.2318 0.1400
0.1400 0.1743 0.1743 0.1313 0.1313 0.1132 0.0888 0.0742 0.0612 0.0612
0.0636 0.0585 0.0585 0.0224 0.0253 0.0550 0.0483 0.0483 0.0437 0.0415
0.0331 0.0352
free energy = -0.548017298347E+02 energy without entropy= -0.533996801363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 34) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1089706E+00 (-0.3233505E-01)
number of electron 88.0000002 magnetization
augmentation part 2.0325155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2169
1.1786 1.1786 0.6894 0.6894 0.4582 0.4582 0.1523 0.2338 0.2338 0.1400
0.1400 0.1668 0.1668 0.1315 0.1315 0.1274 0.0855 0.0855 0.0612 0.0612
0.0664 0.0582 0.0582 0.0224 0.0253 0.0548 0.0528 0.0484 0.0484 0.0437
0.0415 0.0331 0.0352
free energy = -0.549107004231E+02 energy without entropy= -0.535415061278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1304714E+00 (-0.1028196E-01)
number of electron 87.9999998 magnetization
augmentation part 2.0160840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2262
1.2717 1.2717 0.6875 0.6875 0.4922 0.4922 0.1523 0.2351 0.2351 0.2437
0.1400 0.1400 0.1758 0.1513 0.1513 0.1317 0.1317 0.0905 0.0905 0.0692
0.0613 0.0613 0.0584 0.0584 0.0224 0.0253 0.0569 0.0552 0.0483 0.0483
0.0437 0.0415 0.0331 0.0352
free energy = -0.547802290596E+02 energy without entropy= -0.533889548176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5500991E-01 (-0.2973622E-01)
number of electron 87.9999996 magnetization
augmentation part 1.9567932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
1.3615 1.3615 0.6885 0.6885 0.5452 0.5452 0.3900 0.1523 0.2355 0.2355
0.2190 0.1400 0.1400 0.1482 0.1482 0.1319 0.1319 0.1043 0.0931 0.0809
0.0613 0.0613 0.0691 0.0584 0.0584 0.0224 0.0253 0.0556 0.0556 0.0483
0.0483 0.0415 0.0437 0.0331 0.0352
free energy = -0.547252191541E+02 energy without entropy= -0.533192382271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9247643E-02 (-0.1172134E-01)
number of electron 87.9999997 magnetization
augmentation part 1.8850260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.3693 1.3693 0.6904 0.6904 0.5754 0.5754 0.4204 0.1523 0.2354 0.2354
0.2369 0.1400 0.1400 0.1475 0.1475 0.1319 0.1319 0.1126 0.0915 0.0807
0.0613 0.0613 0.0672 0.0672 0.0584 0.0584 0.0224 0.0253 0.0560 0.0560
0.0483 0.0483 0.0437 0.0415 0.0331 0.0352
free energy = -0.547344667973E+02 energy without entropy= -0.533396234043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2107042E-01 (-0.8598323E-02)
number of electron 87.9999998 magnetization
augmentation part 1.8831717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.3452 1.3452 0.6901 0.6901 0.5961 0.5961 0.4318 0.1523 0.2652 0.2345
0.2345 0.1400 0.1400 0.1454 0.1454 0.1320 0.1320 0.1121 0.1121 0.0887
0.0887 0.0613 0.0613 0.0692 0.0224 0.0253 0.0584 0.0584 0.0331 0.0352
0.0415 0.0437 0.0483 0.0483 0.0562 0.0562 0.0522
free energy = -0.547133963812E+02 energy without entropy= -0.532917470952E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1248123E-01 (-0.1194737E-02)
number of electron 87.9999997 magnetization
augmentation part 1.9019229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
1.3244 1.3244 0.6896 0.6896 0.6271 0.6271 0.3654 0.3654 0.1523 0.2329
0.2329 0.1400 0.1400 0.1533 0.1533 0.1491 0.1491 0.1316 0.1316 0.0974
0.0974 0.0817 0.0613 0.0613 0.0692 0.0224 0.0253 0.0584 0.0584 0.0331
0.0352 0.0415 0.0437 0.0483 0.0483 0.0567 0.0549 0.0549
free energy = -0.547009151480E+02 energy without entropy= -0.532889164463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 40) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.5363047E-03 (-0.2247026E-02)
number of electron 87.9999995 magnetization
augmentation part 1.9103221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2525
1.9228 1.0538 0.7680 0.7680 0.6916 0.6916 0.4529 0.4529 0.1523 0.2340
0.2340 0.2479 0.2140 0.1400 0.1400 0.1470 0.1470 0.1319 0.1319 0.1134
0.0897 0.0857 0.0613 0.0613 0.0224 0.0253 0.0691 0.0584 0.0584 0.0648
0.0331 0.0352 0.0415 0.0437 0.0483 0.0483 0.0557 0.0557 0.0523
free energy = -0.547003788433E+02 energy without entropy= -0.533043666754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 41) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7213948E-02 (-0.3755249E-02)
number of electron 87.9999995 magnetization
augmentation part 1.8708817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2549
2.0420 0.9926 0.8469 0.8469 0.6913 0.6913 0.4792 0.4792 0.1523 0.2344
0.2344 0.2310 0.2310 0.1400 0.1400 0.1469 0.1469 0.1319 0.1319 0.1116
0.0920 0.0855 0.0855 0.0613 0.0613 0.0224 0.0253 0.0695 0.0584 0.0584
0.0331 0.0352 0.0620 0.0415 0.0437 0.0483 0.0483 0.0554 0.0554 0.0534
free energy = -0.547075927910E+02 energy without entropy= -0.533139954451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4978133E-02 (-0.4475582E-02)
number of electron 87.9999994 magnetization
augmentation part 1.8567165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2492
2.0546 0.9869 0.8359 0.8359 0.6913 0.6913 0.4779 0.4779 0.1523 0.2343
0.2343 0.2293 0.2293 0.1400 0.1400 0.1467 0.1467 0.1319 0.1319 0.0430
0.1126 0.0905 0.0845 0.0845 0.0613 0.0613 0.0224 0.0253 0.0694 0.0584
0.0584 0.0331 0.0352 0.0619 0.0415 0.0437 0.0483 0.0483 0.0555 0.0555
0.0531
free energy = -0.547026146580E+02 energy without entropy= -0.533062020198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2138118E-01 (-0.2115510E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8536118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2483
2.0763 0.9765 0.8276 0.8276 0.6914 0.6914 0.4782 0.4782 0.1523 0.2018
0.2343 0.2343 0.2301 0.2301 0.1400 0.1400 0.1469 0.1469 0.1319 0.1319
0.1126 0.0915 0.0876 0.0876 0.0224 0.0253 0.0613 0.0613 0.0694 0.0584
0.0584 0.0331 0.0352 0.0628 0.0415 0.0437 0.0483 0.0483 0.0562 0.0544
0.0544 0.0476
free energy = -0.546812334750E+02 energy without entropy= -0.532825092356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2929312E-02 (-0.1520584E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8569492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
2.0746 0.9800 0.8245 0.8245 0.6914 0.6914 0.4755 0.4755 0.1523 0.2343
0.2343 0.2280 0.2280 0.1400 0.1400 0.1385 0.1385 0.1467 0.1467 0.1319
0.1319 0.1133 0.0893 0.0868 0.0868 0.0224 0.0253 0.0613 0.0613 0.0694
0.0584 0.0584 0.0331 0.0352 0.0626 0.0415 0.0437 0.0483 0.0483 0.0564
0.0546 0.0546 0.0506
free energy = -0.546783041634E+02 energy without entropy= -0.532736288121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3187887E-02 (-0.4740248E-04)
number of electron 87.9999995 magnetization
augmentation part 1.8577895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2583
2.0717 0.9767 0.8544 0.8544 0.6910 0.6910 0.6132 0.4829 0.4829 0.1523
0.2490 0.2490 0.2335 0.2335 0.2179 0.2179 0.1400 0.1400 0.1467 0.1467
0.1318 0.1318 0.1147 0.0878 0.0878 0.0781 0.0224 0.0253 0.0613 0.0613
0.0694 0.0584 0.0584 0.0331 0.0352 0.0415 0.0437 0.0483 0.0483 0.0616
0.0565 0.0551 0.0551 0.0523
free energy = -0.546814920506E+02 energy without entropy= -0.532753308986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1042810E-01 (-0.5412158E-03)
number of electron 87.9999995 magnetization
augmentation part 1.8668864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2556
2.0539 1.0201 1.0201 0.6607 0.6607 0.6116 0.6116 0.4232 0.3302 0.3302
0.2350 0.2350 0.2040 0.2040 0.1534 0.1534 0.1213 0.1127 0.0935 0.0854
0.0134 0.0160 0.0246 0.0246 0.0296 0.0296 0.0366 0.0366 0.0723 0.0723
0.0493 0.0493 0.0600 0.0600 0.0629 0.0489 0.0512 0.0539 0.0559 0.0569
free energy = -0.546710639459E+02 energy without entropy= -0.532599836830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9279264E-02 (-0.1149000E-01)
number of electron 88.0000002 magnetization
augmentation part 1.9268454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
2.1104 0.7461 0.7461 0.9425 0.9425 0.6193 0.5783 0.5783 0.3637 0.3637
0.2452 0.2452 0.2455 0.2455 0.2214 0.1376 0.1376 0.1137 0.0997 0.0844
0.0135 0.0160 0.0244 0.0244 0.0685 0.0685 0.0722 0.0722 0.0523 0.0523
0.0274 0.0296 0.0341 0.0397 0.0630 0.0475 0.0475 0.0570 0.0534 0.0534
0.0564
free energy = -0.546803432099E+02 energy without entropy= -0.532394320830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 48) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2439242E-01 (-0.1027748E-01)
number of electron 87.9999998 magnetization
augmentation part 1.9292244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.2008 0.9392 0.8642 0.8642 0.7318 0.7318 0.5534 0.4476 0.4476 0.3917
0.3917 0.2930 0.2570 0.2570 0.2130 0.1982 0.1419 0.1419 0.1137 0.0924
0.0828 0.0142 0.0142 0.0223 0.0223 0.0730 0.0693 0.0693 0.0294 0.0330
0.0330 0.0376 0.0512 0.0512 0.0459 0.0632 0.0501 0.0594 0.0561 0.0561
0.0536 0.0563
free energy = -0.547047356331E+02 energy without entropy= -0.532815364657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 49) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3986669E-01 (-0.3888334E-02)
number of electron 88.0000000 magnetization
augmentation part 1.9065427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2642
2.2032 0.7229 0.7229 0.8594 0.8594 0.7647 0.7647 0.4486 0.4486 0.3642
0.3642 0.2739 0.2739 0.2939 0.2178 0.2038 0.1323 0.1323 0.0527 0.0527
0.1136 0.0886 0.0114 0.0787 0.0222 0.0222 0.0733 0.0596 0.0596 0.0286
0.0389 0.0389 0.0327 0.0336 0.0620 0.0620 0.0635 0.0486 0.0486 0.0503
0.0543 0.0572 0.0564
free energy = -0.547446023254E+02 energy without entropy= -0.533158726873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 50) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2276855E-01 (-0.4124492E-03)
number of electron 88.0000000 magnetization
augmentation part 1.9051366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2790
2.2017 0.6565 0.6565 0.8869 0.8869 0.6809 0.6809 0.5220 0.5220 0.4893
0.4893 0.3304 0.3304 0.3490 0.3490 0.2810 0.1622 0.1622 0.2019 0.2019
0.1136 0.0910 0.0135 0.0135 0.0211 0.0211 0.0835 0.0280 0.0293 0.0327
0.0379 0.0520 0.0520 0.0707 0.0707 0.0621 0.0621 0.0639 0.0456 0.0498
0.0523 0.0543 0.0562 0.0567
free energy = -0.547673708768E+02 energy without entropy= -0.533392823611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 51) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5250609E-04 (-0.4379040E-03)
number of electron 88.0000000 magnetization
augmentation part 1.9017182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
2.0465 0.6850 0.6850 0.6368 0.6368 0.5607 0.5607 0.4094 0.4094 0.3258
0.3258 0.2861 0.2626 0.2094 0.1513 0.1513 0.1023 0.1023 0.1126 0.0869
0.0784 0.0121 0.0121 0.0182 0.0182 0.0296 0.0319 0.0319 0.0398 0.0398
0.0503 0.0503 0.0589 0.0589 0.0634 0.0634 0.0571 0.0563 0.0537 0.0526
free energy = -0.547674233829E+02 energy without entropy= -0.533420403413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 52) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4650241E-02 (-0.7411703E-02)
number of electron 87.9999997 magnetization
augmentation part 1.9365889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
2.1012 0.6761 0.6761 0.6700 0.6700 0.5578 0.5578 0.4002 0.4002 0.3239
0.3239 0.2917 0.2917 0.2839 0.2233 0.1437 0.1437 0.1126 0.0976 0.0976
0.0876 0.0785 0.0124 0.0124 0.0186 0.0186 0.0314 0.0314 0.0299 0.0675
0.0387 0.0443 0.0443 0.0632 0.0565 0.0565 0.0480 0.0519 0.0519 0.0570
0.0560
free energy = -0.547627731422E+02 energy without entropy= -0.533381017750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 53) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1761939E-02 (-0.8863589E-03)
number of electron 87.9999997 magnetization
augmentation part 1.9337625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2528
2.1619 0.6819 0.6819 0.6951 0.6951 0.5471 0.5184 0.5184 0.4422 0.4422
0.3357 0.3357 0.2702 0.2702 0.2519 0.2519 0.1354 0.1354 0.1129 0.0910
0.0910 0.0884 0.0120 0.0120 0.0789 0.0184 0.0184 0.0315 0.0315 0.0296
0.0377 0.0393 0.0478 0.0478 0.0598 0.0598 0.0633 0.0599 0.0526 0.0526
0.0565 0.0550
free energy = -0.547645350812E+02 energy without entropy= -0.533461133054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 54) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4476294E-02 (-0.4238120E-03)
number of electron 87.9999997 magnetization
augmentation part 1.9161280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
2.1721 0.8337 0.7371 0.7371 0.6743 0.6743 0.5364 0.5364 0.4829 0.4829
0.3764 0.3115 0.3115 0.2789 0.2789 0.2468 0.2468 0.1396 0.1396 0.1129
0.0904 0.0904 0.0884 0.0788 0.0120 0.0120 0.0184 0.0184 0.0317 0.0317
0.0300 0.0383 0.0383 0.0469 0.0469 0.0594 0.0594 0.0633 0.0598 0.0522
0.0522 0.0562 0.0548
free energy = -0.547600587868E+02 energy without entropy= -0.533299317354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 55) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6910755E-02 (-0.4285746E-03)
number of electron 87.9999998 magnetization
augmentation part 1.9185190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
2.1853 0.7836 0.7836 0.6979 0.6979 0.6434 0.6434 0.5577 0.5577 0.4617
0.4617 0.3634 0.3100 0.3100 0.2913 0.2913 0.2379 0.2379 0.1236 0.1236
0.1130 0.0964 0.0964 0.0888 0.0120 0.0120 0.0793 0.0194 0.0194 0.0313
0.0313 0.0304 0.0382 0.0382 0.0470 0.0470 0.0594 0.0594 0.0633 0.0600
0.0523 0.0523 0.0562 0.0547
free energy = -0.547669695417E+02 energy without entropy= -0.533356091489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 56) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3942987E-02 (-0.1058967E-03)
number of electron 87.9999998 magnetization
augmentation part 1.9284852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2350
2.0012 0.5671 0.5671 0.5745 0.5745 0.5646 0.4079 0.4079 0.3318 0.3318
0.2557 0.2557 0.2911 0.2911 0.2704 0.2208 0.1586 0.1586 0.1163 0.1089
0.0793 0.0793 0.0824 0.0121 0.0137 0.0175 0.0192 0.0306 0.0306 0.0384
0.0384 0.0675 0.0492 0.0492 0.0625 0.0498 0.0574 0.0574 0.0555 0.0525
free energy = -0.547709125287E+02 energy without entropy= -0.533429011689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 57) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2101800E-02 (-0.1104404E-02)
number of electron 87.9999999 magnetization
augmentation part 1.9134363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
2.0114 0.5900 0.5900 0.6263 0.6263 0.5585 0.4066 0.4066 0.3790 0.3790
0.3525 0.2987 0.2987 0.2197 0.2197 0.2512 0.2225 0.1916 0.1175 0.1134
0.0896 0.0121 0.0138 0.0173 0.0191 0.0788 0.0788 0.0269 0.0348 0.0348
0.0439 0.0439 0.0419 0.0665 0.0630 0.0506 0.0506 0.0575 0.0575 0.0573
0.0541
free energy = -0.547730143288E+02 energy without entropy= -0.533310016243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 58) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1469269E-02 (-0.7462911E-03)
number of electron 87.9999998 magnetization
augmentation part 1.9275048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
2.0621 0.6695 0.6695 0.5563 0.5563 0.5595 0.4762 0.3709 0.3709 0.3595
0.3595 0.3034 0.3034 0.3092 0.2441 0.2441 0.2372 0.2214 0.1188 0.1034
0.0855 0.0855 0.0907 0.0122 0.0151 0.0178 0.0188 0.0719 0.0719 0.0275
0.0275 0.0377 0.0438 0.0438 0.0406 0.0678 0.0491 0.0593 0.0593 0.0570
0.0544 0.0521
free energy = -0.547715450598E+02 energy without entropy= -0.533395966353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 59) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5580617E-03 (-0.1007400E-03)
number of electron 87.9999998 magnetization
augmentation part 1.9213837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2550
2.1172 0.7676 0.6929 0.6929 0.5782 0.5782 0.5052 0.3961 0.3961 0.3659
0.3659 0.3109 0.3109 0.3419 0.2762 0.2379 0.2379 0.2358 0.2244 0.1471
0.1132 0.0896 0.0896 0.0122 0.0145 0.0176 0.0183 0.0751 0.0751 0.0274
0.0343 0.0343 0.0419 0.0525 0.0525 0.0647 0.0452 0.0465 0.0527 0.0542
0.0563 0.0583 0.0583
free energy = -0.547721031215E+02 energy without entropy= -0.533408597392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 60) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1529678E-03 (-0.4617584E-04)
number of electron 87.9999998 magnetization
augmentation part 1.9198429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
2.1143 1.0506 0.6842 0.6842 0.5547 0.5547 0.5732 0.4132 0.4132 0.4076
0.4076 0.3368 0.3368 0.3407 0.2958 0.2958 0.2454 0.2305 0.2305 0.1850
0.1432 0.1134 0.0952 0.0122 0.0140 0.0173 0.0213 0.0213 0.0789 0.0789
0.0793 0.0352 0.0352 0.0417 0.0417 0.0493 0.0493 0.0643 0.0517 0.0544
0.0580 0.0580 0.0568 0.0587
free energy = -0.547722560893E+02 energy without entropy= -0.533387561977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 61) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2620991E-03 (-0.2865898E-04)
number of electron 87.9999998 magnetization
augmentation part 1.9153313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2485
1.8900 1.0189 0.5765 0.5765 0.5101 0.5101 0.3715 0.3715 0.4052 0.3889
0.3889 0.3199 0.3199 0.2510 0.2510 0.2281 0.1734 0.1579 0.1579 0.1126
0.0872 0.0872 0.0814 0.0114 0.0131 0.0177 0.0177 0.0738 0.0250 0.0418
0.0418 0.0348 0.0381 0.0642 0.0588 0.0588 0.0482 0.0506 0.0535 0.0551
free energy = -0.547725181884E+02 energy without entropy= -0.533388953084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 62) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3891999E-03 (-0.2372240E-04)
number of electron 87.9999998 magnetization
augmentation part 1.9182982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2491
1.9003 1.0242 0.5217 0.5217 0.5690 0.5690 0.4492 0.3732 0.3732 0.4004
0.3834 0.3335 0.3099 0.2901 0.2462 0.2462 0.2129 0.1636 0.1636 0.1163
0.1078 0.0848 0.0848 0.0818 0.0115 0.0130 0.0167 0.0177 0.0252 0.0415
0.0415 0.0364 0.0354 0.0642 0.0595 0.0595 0.0468 0.0574 0.0524 0.0532
0.0554
free energy = -0.547729073883E+02 energy without entropy= -0.533419121365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 63) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.6152709E-06 (-0.2146954E-04)
number of electron 87.9999998 magnetization
augmentation part 1.9167706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
1.9891 1.1286 0.7994 0.5176 0.5176 0.5189 0.5189 0.4428 0.3342 0.3342
0.3788 0.3788 0.3460 0.3100 0.2834 0.2458 0.2458 0.1980 0.1980 0.1784
0.1141 0.0859 0.0859 0.0848 0.0848 0.0112 0.0112 0.0167 0.0177 0.0251
0.0361 0.0361 0.0420 0.0420 0.0427 0.0637 0.0612 0.0511 0.0511 0.0578
0.0538 0.0561
free energy = -0.547729080035E+02 energy without entropy= -0.533412150909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 64) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.7402897E-04 (-0.4665343E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9141156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
1.9110 1.4463 0.6901 0.6901 0.6284 0.5228 0.5228 0.5029 0.4408 0.4408
0.3786 0.3786 0.3783 0.3216 0.3216 0.2435 0.2435 0.2678 0.2410 0.1937
0.1146 0.0963 0.0844 0.0844 0.0834 0.0115 0.0115 0.0155 0.0176 0.0720
0.0254 0.0325 0.0325 0.0421 0.0421 0.0381 0.0638 0.0489 0.0550 0.0550
0.0528 0.0557 0.0568
free energy = -0.547729820325E+02 energy without entropy= -0.533400212911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8698292E-04 (-0.3040033E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9145272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
1.9316 1.6088 0.6858 0.6858 0.4850 0.4850 0.5596 0.5596 0.5175 0.4145
0.4145 0.3874 0.3874 0.3676 0.2941 0.2941 0.3074 0.2323 0.2323 0.2380
0.2365 0.1148 0.1026 0.0845 0.0845 0.0822 0.0822 0.0118 0.0118 0.0160
0.0173 0.0287 0.0420 0.0420 0.0342 0.0375 0.0431 0.0627 0.0627 0.0493
0.0493 0.0537 0.0569 0.0569
free energy = -0.547730690154E+02 energy without entropy= -0.533401016493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8325490E-04 (-0.2602667E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9142657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2670
1.5748 1.1707 0.9198 0.7559 0.5565 0.5565 0.4949 0.4949 0.3983 0.3256
0.3256 0.3567 0.3567 0.2806 0.2547 0.2056 0.2056 0.1894 0.1227 0.1227
0.1100 0.0863 0.0863 0.0873 0.0126 0.0135 0.0169 0.0177 0.0278 0.0369
0.0369 0.0396 0.0396 0.0470 0.0635 0.0621 0.0621 0.0534 0.0573 0.0554
free energy = -0.547731522703E+02 energy without entropy= -0.533399880030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 67) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5684105E-04 (-0.2550898E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9149805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2702
1.6846 1.1786 0.9219 0.7549 0.5663 0.5663 0.4908 0.4908 0.3273 0.3273
0.3984 0.3633 0.3633 0.3618 0.2679 0.2209 0.2209 0.2063 0.1306 0.1306
0.1140 0.1025 0.0877 0.0877 0.0822 0.0131 0.0131 0.0159 0.0175 0.0269
0.0363 0.0363 0.0418 0.0418 0.0642 0.0458 0.0576 0.0576 0.0574 0.0527
0.0527
free energy = -0.547732091114E+02 energy without entropy= -0.533400730641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 68) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1271683E-04 (-0.2064866E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9145456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
1.7455 1.2675 0.9647 0.7592 0.6390 0.6390 0.5097 0.5097 0.4604 0.3333
0.3333 0.3965 0.3685 0.3685 0.2277 0.2277 0.2555 0.2555 0.1973 0.1192
0.1192 0.1107 0.0935 0.0876 0.0876 0.0122 0.0140 0.0163 0.0182 0.0269
0.0696 0.0354 0.0354 0.0426 0.0426 0.0420 0.0630 0.0489 0.0536 0.0577
0.0577 0.0573
free energy = -0.547732218282E+02 energy without entropy= -0.533400758358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3188876E-04 (-0.1761934E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9145258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3028
2.2889 1.3684 0.9194 0.7788 0.7190 0.6660 0.6660 0.4825 0.4825 0.3490
0.3490 0.4100 0.3572 0.3572 0.3612 0.2379 0.2379 0.2544 0.2602 0.1700
0.1196 0.1196 0.1111 0.0927 0.0893 0.0893 0.0122 0.0135 0.0172 0.0172
0.0269 0.0356 0.0356 0.0397 0.0397 0.0396 0.0680 0.0497 0.0633 0.0539
0.0577 0.0577 0.0574
free energy = -0.547732537170E+02 energy without entropy= -0.533398028150E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 70) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5206102E-04 (-0.1799353E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9141634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3132
2.3332 1.7842 0.9264 0.8047 0.6674 0.6674 0.7179 0.4912 0.4912 0.3540
0.3540 0.4118 0.3548 0.3548 0.3619 0.3163 0.2264 0.2264 0.2541 0.2449
0.1331 0.1331 0.1120 0.1120 0.0994 0.0862 0.0099 0.0133 0.0167 0.0789
0.0223 0.0274 0.0274 0.0381 0.0381 0.0383 0.0682 0.0427 0.0626 0.0566
0.0566 0.0574 0.0539 0.0539
free energy = -0.547733057780E+02 energy without entropy= -0.533395451308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 71) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1448793E-04 (-0.1431646E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9136259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
2.0948 1.0190 0.8831 0.7378 0.7378 0.5774 0.5774 0.4476 0.4372 0.3455
0.3455 0.3556 0.3200 0.2766 0.2599 0.2599 0.1998 0.1998 0.1491 0.1160
0.1160 0.0993 0.0860 0.0115 0.0156 0.0156 0.0171 0.0784 0.0338 0.0338
0.0311 0.0395 0.0436 0.0452 0.0644 0.0644 0.0591 0.0591 0.0601 0.0570
free energy = -0.547733202659E+02 energy without entropy= -0.533393861239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 72) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2025220E-04 (-0.1410650E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9137500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2993
2.2337 1.1886 0.8828 0.8322 0.8322 0.5289 0.5289 0.5041 0.5041 0.4380
0.3502 0.3196 0.3196 0.2951 0.2951 0.2509 0.2509 0.2180 0.2180 0.1488
0.1235 0.1078 0.0916 0.0916 0.0831 0.0115 0.0152 0.0152 0.0171 0.0350
0.0350 0.0291 0.0348 0.0426 0.0446 0.0612 0.0612 0.0616 0.0541 0.0578
0.0578
free energy = -0.547733405181E+02 energy without entropy= -0.533394314531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 73) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1356527E-04 (-0.1304264E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9141136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3334
3.2096 1.3210 1.2031 0.8318 0.7933 0.6556 0.6556 0.4900 0.4495 0.4367
0.3668 0.3144 0.3144 0.3192 0.2939 0.2437 0.2437 0.2404 0.2404 0.1656
0.1372 0.1103 0.0932 0.0932 0.0834 0.0117 0.0151 0.0151 0.0177 0.0349
0.0349 0.0292 0.0334 0.0409 0.0430 0.0657 0.0657 0.0605 0.0605 0.0530
0.0561 0.0592
free energy = -0.547733540834E+02 energy without entropy= -0.533395845082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1578443E-04 (-0.1248412E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9137911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
3.2559 1.6463 1.2148 0.8326 0.7607 0.6658 0.6658 0.4832 0.4389 0.4221
0.4221 0.3611 0.3173 0.3173 0.3312 0.2933 0.2393 0.2393 0.2118 0.1586
0.1586 0.1354 0.1059 0.0930 0.0930 0.0848 0.0108 0.0147 0.0147 0.0166
0.0281 0.0343 0.0388 0.0388 0.0381 0.0433 0.0651 0.0651 0.0592 0.0592
0.0617 0.0582 0.0538
free energy = -0.547733698678E+02 energy without entropy= -0.533394640317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 75) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4734074E-05 (-0.1026463E-05)
number of electron 87.9999998 magnetization
augmentation part 1.9137911 magnetization
free energy = -0.547733746019E+02 energy without entropy= -0.533394626590E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0532 2 -94.4142 3 -62.6577 4 -62.0732 5 -62.8789
6 -62.0135 7 -62.0198 8 -61.9397 9 -62.0402 10 -60.1455
11 -79.9961 12 -80.0402 13 -79.8498 14 -79.9456 15 -43.4301
16 -41.7897 17 -41.4697 18 -41.4327 19 -42.6551 20 -41.8790
21 -41.6011 22 -43.4674 23 -42.5137 24 -41.7087 25 -43.2640
26 -43.3015 27 -46.3409 28 -41.6225 29 -41.4244 30 -41.6681
31 -41.4869 32 -41.5263 33 -41.4410 34 -41.5524 35 -41.6011
36 -45.7167 37 -45.9252 38 -43.3306
E-fermi : -5.7589 XC(G=0): -2.0903 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6557 2.00000
2 -20.6403 2.00000
3 -20.6235 2.00000
4 -20.5945 2.00000
5 -16.3892 2.00000
6 -16.3792 2.00000
7 -16.3198 2.00000
8 -16.2736 2.00000
9 -16.2660 2.00000
10 -16.0530 2.00000
11 -15.4192 2.00000
12 -14.8701 2.00000
13 -14.2213 2.00000
14 -12.6886 2.00000
15 -10.6668 2.00000
16 -9.2149 2.00000
17 -8.0561 2.00000
18 -8.0338 2.00000
19 -8.0327 2.00000
20 -8.0249 2.00000
21 -8.0224 2.00000
22 -6.1024 2.03558
23 -6.0507 2.05888
24 -6.0431 2.06195
25 -5.9474 2.03615
26 -5.8705 1.80051
27 -5.8578 1.73441
28 -5.8534 1.70929
29 -5.8465 1.66865
30 -5.8420 1.64068
31 -5.8410 1.63400
32 -5.8391 1.62183
33 -5.8360 1.60213
34 -5.8206 1.49579
35 -5.8183 1.47915
36 -5.8126 1.43648
37 -5.8075 1.39849
38 -5.8043 1.37318
39 -5.8021 1.35601
40 -5.7883 1.24566
41 -5.7859 1.22585
42 -5.7755 1.14037
43 -5.7631 1.03530
44 -5.7608 1.01589
45 -5.7531 0.95070
46 -5.7483 0.91090
47 -5.7358 0.80606
48 -5.7281 0.74305
49 -5.7258 0.72415
50 -5.7228 0.69979
51 -5.7154 0.64128
52 -5.7068 0.57558
53 -5.7037 0.55202
54 -5.6918 0.46633
55 -5.6899 0.45254
56 -5.6848 0.41807
57 -5.6804 0.38927
58 -5.6774 0.36976
59 -5.6664 0.30270
60 -5.6656 0.29775
61 -5.6551 0.23954
62 -5.6511 0.21870
63 -5.6488 0.20703
64 -5.6422 0.17486
65 -5.6062 0.03993
66 -5.5964 0.01373
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.000 0.001 0.000
27.887 38.925 0.000 0.000 0.000 0.000 0.001 0.000
0.000 0.000 4.397 0.001 0.000 8.206 0.001 0.001
0.000 0.000 0.001 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.000 8.206 0.001 0.001 15.324 0.002 0.002
0.001 0.001 0.001 8.207 -0.000 0.002 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.024 0.003 0.011 0.003 0.003 -0.001
0.192 0.026 0.010 -0.011 -0.006 0.001 -0.000 -0.001
-0.024 0.010 0.473 -0.032 -0.031 0.029 -0.001 -0.001
0.003 -0.011 -0.032 0.446 0.010 -0.001 0.027 -0.000
0.011 -0.006 -0.031 0.010 0.508 -0.001 -0.000 0.031
0.003 0.001 0.029 -0.001 -0.001 0.002 0.000 0.000
0.003 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -234.87166 -263.16554 -75.23725 -101.85047 -44.92159 -74.75384
Hartree 749.49416 730.97581 802.30003 -65.51592 -19.77364 -60.07019
E(xc) -296.58542 -296.50572 -295.85043 -0.52437 -0.07936 0.07307
Local -1392.49677 -1336.42455 -1603.08846 171.84946 68.61846 128.54527
n-local -19.98986 -15.92485 -20.19444 4.46909 -0.06615 -4.18012
augment 11.56017 11.46233 11.40130 -0.01722 0.10897 0.20988
Kinetic 1165.81825 1148.98871 1165.51022 -7.11383 -3.18761 9.84283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1648356 -14.6875160 -9.2527388 1.2967248 0.6990614 -0.3330939
in kB -3.6137468 -4.7539404 -2.9948542 0.4197138 0.2262667 -0.1078132
external PRESSURE = -3.7875138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.223E+01 -.350E+00 0.840E+01 -.225E+01 0.253E+00 -.859E+01 0.232E-01 0.130E+00 0.299E+00 0.462E-03 0.868E-03 -.737E-03
-.191E+02 -.141E+02 0.811E+02 0.171E+02 0.124E+02 -.749E+02 0.218E+01 0.185E+01 -.622E+01 0.202E-02 0.127E-02 -.407E-02
-.873E+01 0.306E+02 0.128E+01 0.983E+01 -.339E+02 -.101E+01 -.132E+01 0.388E+01 -.301E+00 0.604E-03 0.321E-03 0.217E-03
0.178E+02 -.177E+02 0.111E+02 -.280E+02 0.307E+02 -.171E+02 0.102E+02 -.130E+02 0.598E+01 0.154E-02 -.699E-03 0.857E-04
-.863E+00 -.651E+01 0.895E+01 0.550E+00 0.650E+01 -.943E+01 0.487E+00 0.158E-02 0.760E+00 0.761E-03 -.158E-03 -.519E-04
0.140E+02 0.545E+01 0.160E+02 -.198E+02 -.896E+01 -.318E+02 0.572E+01 0.347E+01 0.157E+02 0.998E-03 -.711E-03 0.227E-03
0.139E+02 -.174E+02 0.185E+02 -.250E+02 0.262E+02 -.284E+02 0.111E+02 -.897E+01 0.992E+01 -.183E-02 -.553E-03 0.233E-03
0.350E+01 0.185E+01 0.295E+02 -.232E+01 -.469E+01 -.469E+02 -.117E+01 0.273E+01 0.169E+02 0.118E-02 -.711E-03 -.131E-02
-.205E+02 0.649E+01 -.114E+01 0.358E+02 -.933E+01 -.789E+01 -.151E+02 0.283E+01 0.893E+01 -.976E-03 0.801E-03 -.815E-03
0.222E+02 0.185E+02 -.599E+02 -.239E+02 -.201E+02 0.649E+02 0.174E+01 0.166E+01 -.494E+01 -.302E-04 0.731E-04 0.258E-02
-.181E+02 -.434E+01 0.109E+02 0.187E+02 0.375E+01 -.108E+02 -.796E+00 0.687E+00 0.105E+00 -.781E-03 -.406E-03 0.658E-03
-.737E+01 0.310E+02 -.149E+02 0.774E+01 -.315E+02 0.149E+02 -.431E+00 0.849E+00 -.359E-01 -.975E-03 -.134E-02 -.225E-02
0.633E+01 -.486E+01 0.384E+00 -.742E+01 0.557E+01 0.602E+00 0.129E+01 -.831E+00 -.116E+01 -.187E-03 0.174E-02 0.145E-02
0.157E+01 -.169E+02 -.177E+02 -.159E+01 0.169E+02 0.172E+02 0.602E-01 0.381E-01 0.500E+00 0.957E-03 -.523E-03 0.488E-03
0.321E+02 -.481E+01 -.217E+02 -.368E+02 0.569E+01 0.245E+02 0.452E+01 -.869E+00 -.269E+01 -.246E-02 0.787E-03 0.119E-02
-.149E+01 -.229E+01 -.880E+00 0.145E+01 0.221E+01 0.899E+00 0.298E-02 0.227E-01 -.183E-02 -.110E-03 -.638E-03 0.110E-03
0.189E+01 0.228E+01 -.597E+00 -.195E+01 -.231E+01 0.601E+00 0.537E-02 0.689E-02 0.242E-01 0.271E-04 0.367E-03 0.499E-05
0.185E+01 -.144E+01 -.286E+01 -.187E+01 0.131E+01 0.274E+01 0.186E-01 -.124E-01 -.319E-01 0.162E-03 0.256E-03 0.185E-03
0.693E+01 -.167E+02 -.725E+00 -.702E+01 0.172E+02 0.873E+00 0.640E+00 -.275E+01 -.506E+00 -.818E-04 0.844E-03 -.176E-03
0.577E+00 -.642E+01 -.377E+01 -.431E+00 0.611E+01 0.366E+01 -.745E-01 0.687E-01 -.547E-01 -.611E-04 -.301E-03 -.313E-03
-.120E+01 -.411E+01 -.241E+01 0.121E+01 0.408E+01 0.241E+01 -.195E-01 0.102E-01 -.131E-01 -.159E-03 -.218E-04 -.382E-04
0.411E+01 -.604E+01 -.371E+02 -.448E+01 0.700E+01 0.430E+02 0.330E+00 -.880E+00 -.547E+01 0.216E-03 0.288E-04 0.725E-03
0.287E+01 0.550E+00 0.490E+01 -.285E+01 -.892E+00 -.503E+01 -.393E+00 0.209E+01 0.493E+00 -.736E-04 0.596E-03 -.248E-03
0.634E+01 0.187E+01 -.122E+01 -.616E+01 -.185E+01 0.121E+01 -.351E-01 -.997E-02 -.195E-01 0.293E-03 0.609E-04 0.299E-03
-.240E+02 0.188E+02 -.215E+02 0.272E+02 -.214E+02 0.244E+02 -.320E+01 0.278E+01 -.302E+01 -.597E-03 0.983E-04 -.136E-03
-.120E+02 -.753E+01 -.375E+02 0.139E+02 0.854E+01 0.425E+02 -.189E+01 -.928E+00 -.500E+01 0.299E-03 -.150E-03 0.256E-03
0.133E+02 -.772E+00 0.774E+01 -.175E+02 0.899E+00 -.801E+01 0.413E+01 -.768E-01 0.454E+00 -.278E-03 0.220E-03 0.608E-04
0.100E+01 -.184E+00 0.221E+01 -.980E+00 0.128E+00 -.217E+01 0.123E-02 -.433E-02 0.693E-02 -.456E-03 -.360E-03 0.655E-04
0.154E+01 -.468E+00 0.193E+01 -.153E+01 0.486E+00 -.191E+01 0.349E-02 0.142E-01 0.124E-01 -.156E-03 0.188E-03 0.355E-04
-.156E+01 -.310E+01 -.182E+01 0.143E+01 0.283E+01 0.172E+01 0.127E-01 -.114E-01 -.487E-01 0.301E-03 0.225E-03 0.203E-03
0.306E+01 0.409E-01 -.740E+00 -.296E+01 0.110E-01 0.722E+00 0.334E-01 0.168E-01 -.145E-01 0.173E-03 -.188E-03 0.313E-03
-.376E+01 -.708E+00 0.308E+01 0.372E+01 0.543E+00 -.288E+01 -.193E-01 -.124E-01 0.212E-01 0.304E-03 -.356E-03 -.125E-03
-.232E+00 0.434E+00 0.299E+01 0.279E+00 -.431E+00 -.298E+01 -.751E-02 0.116E-01 0.233E-01 0.327E-03 0.239E-03 -.218E-03
0.164E+01 -.270E+01 -.992E+00 -.165E+01 0.269E+01 0.992E+00 -.383E-03 -.328E-02 -.111E-01 0.238E-03 -.250E-03 0.675E-04
-.230E+01 -.348E+01 0.179E+01 0.215E+01 0.362E+01 -.194E+01 -.215E-01 0.406E-02 -.581E-01 0.284E-03 -.452E-03 0.331E-04
-.902E+01 -.465E+01 -.178E+02 0.969E+01 0.483E+01 0.203E+02 -.859E+00 -.319E+00 -.239E+01 -.458E-03 0.230E-03 -.152E-03
-.182E+02 0.138E+01 0.187E+02 0.212E+02 -.180E+01 -.208E+02 -.294E+01 0.416E+00 0.202E+01 -.402E-03 0.180E-03 0.697E-04
-.215E+02 0.295E+02 -.125E+02 0.245E+02 -.334E+02 0.143E+02 -.303E+01 0.391E+01 -.184E+01 -.859E-03 0.158E-02 -.821E-03
-----------------------------------------------------------------------------------------------
-.112E+02 0.123E+01 -.283E+02 -.178E-13 -.142E-13 0.107E-13 0.112E+02 -.122E+01 0.283E+02 0.223E-03 0.316E-02 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006395 0.032815 0.104695
20.39414 2.93970 6.68851 0.098040 0.184018 0.042965
8.62825 2.29089 10.75829 -0.217497 0.570267 -0.033644
21.92045 7.82512 1.22791 0.006342 0.013009 -0.000922
3.02324 15.08208 7.74958 0.173516 -0.007095 0.280641
3.37505 11.90871 10.51648 -0.090166 -0.035073 -0.191331
15.07543 11.73559 9.25050 0.056119 -0.107986 0.038952
0.68584 10.03479 5.68247 0.007012 -0.104418 -0.428955
11.64394 4.83717 3.10677 0.179297 -0.011608 -0.103080
19.88775 2.58324 8.30407 0.056001 0.111003 0.085033
16.85521 5.01202 12.33897 -0.200461 0.101203 0.131206
14.80996 2.53267 0.39754 -0.062972 0.331598 -0.066948
8.85980 7.94071 13.02795 0.197276 -0.120023 -0.170003
8.11257 10.34719 17.05915 0.037827 0.038483 0.031936
10.68325 5.02200 3.68208 -0.167313 0.013060 0.064484
10.03990 13.97440 1.05768 -0.032897 -0.060744 0.016786
6.07215 3.79673 2.14155 -0.054205 -0.017704 0.028066
3.60855 2.92313 10.71103 -0.001775 -0.144092 -0.158150
7.91515 4.79321 10.78096 0.546057 -2.253098 -0.357769
14.33723 5.73919 14.64834 0.070420 -0.240641 -0.164449
16.71086 9.51632 14.69306 -0.017687 -0.025332 -0.007997
0.61991 10.21328 6.78826 -0.044254 0.082050 0.441323
8.12158 3.88651 10.63486 -0.371426 1.747971 0.363527
5.08594 7.64980 13.60582 0.148297 0.010810 -0.026670
15.78063 11.12467 9.91633 -0.033074 0.150646 -0.110832
3.76865 12.10724 11.56087 0.028396 0.083077 0.082160
11.90154 7.28988 11.89779 -0.004091 0.050480 0.184344
15.08349 15.05573 6.77213 0.021517 -0.061357 0.053632
17.91459 8.91499 6.54130 0.008939 0.032243 0.024956
-0.50677 6.21020 8.99586 -0.112847 -0.281769 -0.150579
0.29964 9.58826 12.01746 0.131601 0.068217 -0.031765
6.73042 13.67095 8.50091 -0.056320 -0.178862 0.219841
2.31904 2.15660 3.48956 0.038690 0.014175 0.033733
2.26734 12.67161 0.63439 -0.004979 -0.009379 -0.010826
8.23748 11.35594 10.55629 -0.172725 0.144470 -0.209192
12.30195 7.39407 12.74641 -0.184889 -0.138300 0.114705
12.63266 7.20287 11.46363 0.029010 -0.002893 -0.084455
0.57580 6.97935 1.62506 -0.011174 0.020779 -0.035419
-----------------------------------------------------------------------------------
total drift: 0.036920 0.010384 0.000060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.7733746019 eV
energy without entropy= -53.3394626590 energy(sigma->0) = -54.29540395
d Force =-0.3454296E+00[-0.465E+00,-0.225E+00] d Energy =-0.3025415E+00-0.429E-01
d Force = 0.1918002E+02[ 0.186E+02, 0.197E+02] d Ewald = 0.1928740E+02-0.107E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.523E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 49.2479
eigenvalue spectrum of G is432.4412205.5681 38.1976 21.6936 21.6936 5.6317 3.5006 3.5006 2.5653 0.5633
0.5633 0.7840 0.3935 0.8613 0.7611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2486045E-01 (-0.5459024E+01)
number of electron 88.0000043 magnetization
augmentation part 2.0175982 magnetization
free energy = -0.547982303201E+02 energy without entropy= -0.534336006092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2049163E+02 (-0.5516893E+01)
number of electron 88.0000012 magnetization
augmentation part 0.0218513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0667
0.0667
free energy = -0.752898634878E+02 energy without entropy= -0.748890410693E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1684422E+02 (-0.9699391E+00)
number of electron 88.0000031 magnetization
augmentation part 1.9207432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.0834 0.0834
free energy = -0.584456463675E+02 energy without entropy= -0.577618120148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3082123E+01 (-0.4659084E+01)
number of electron 87.9999992 magnetization
augmentation part 1.0746129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0851
0.1088 0.1088 0.0377
free energy = -0.615277690756E+02 energy without entropy= -0.611188331756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5541524E+01 (-0.1926080E+01)
number of electron 88.0000027 magnetization
augmentation part 1.8064833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0753
0.1029 0.1029 0.0477 0.0477
free energy = -0.559862449889E+02 energy without entropy= -0.554118436008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5436521E+00 (-0.6723985E+00)
number of electron 88.0000022 magnetization
augmentation part 1.7856799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0713
0.1009 0.1009 0.0625 0.0625 0.0297
free energy = -0.554425929009E+02 energy without entropy= -0.547433475815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1974621E+00 (-0.4999655E+00)
number of electron 88.0000048 magnetization
augmentation part 1.7814551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0759
0.1179 0.1179 0.0724 0.0724 0.0467 0.0278
free energy = -0.556400549624E+02 energy without entropy= -0.547502528180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8424381E-01 (-0.1051558E+01)
number of electron 88.0000047 magnetization
augmentation part 2.2171704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0931
0.1611 0.1611 0.1264 0.0676 0.0676 0.0392 0.0283
free energy = -0.557242987685E+02 energy without entropy= -0.548770396719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2073991E+00 (-0.8121983E+00)
number of electron 88.0000037 magnetization
augmentation part 1.8671515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0853
0.1669 0.1669 0.0957 0.0957 0.0599 0.0449 0.0260 0.0260
free energy = -0.559316979041E+02 energy without entropy= -0.550312668168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4352586E+00 (-0.2805798E+00)
number of electron 88.0000055 magnetization
augmentation part 2.0338382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0901
0.1805 0.1805 0.1222 0.1222 0.0604 0.0604 0.0376 0.0290 0.0183
free energy = -0.554964392936E+02 energy without entropy= -0.544351722483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9044082E-01 (-0.2056919E+00)
number of electron 88.0000041 magnetization
augmentation part 1.8678257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0958
0.2120 0.2120 0.1367 0.1367 0.0657 0.0657 0.0453 0.0380 0.0289 0.0175
free energy = -0.554059984717E+02 energy without entropy= -0.542180430434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2307858E+00 (-0.8869098E-01)
number of electron 88.0000041 magnetization
augmentation part 1.9573248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0970
0.2334 0.2334 0.1316 0.1316 0.0789 0.0789 0.0543 0.0431 0.0356 0.0290
0.0176
free energy = -0.551752126296E+02 energy without entropy= -0.540935105048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1409383E+00 (-0.5513414E-01)
number of electron 88.0000043 magnetization
augmentation part 1.8157390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1061
0.2755 0.2755 0.1441 0.1441 0.1002 0.1002 0.0552 0.0552 0.0381 0.0381
0.0289 0.0176
free energy = -0.550342743476E+02 energy without entropy= -0.537447320607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4554625E-01 (-0.5777620E-01)
number of electron 88.0000039 magnetization
augmentation part 1.8720437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1115
0.3205 0.3205 0.1531 0.1531 0.1107 0.1107 0.0577 0.0577 0.0289 0.0417
0.0417 0.0358 0.0176
free energy = -0.549887280974E+02 energy without entropy= -0.537621843342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 15) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1887904E+00 (-0.7191149E-01)
number of electron 88.0000042 magnetization
augmentation part 1.8987318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.3993 0.3993 0.1655 0.1655 0.1730 0.1730 0.0977 0.0577 0.0577 0.0402
0.0288 0.0361 0.0334 0.0176
free energy = -0.547999377363E+02 energy without entropy= -0.534808685840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2504936E+00 (-0.1772308E+00)
number of electron 88.0000032 magnetization
augmentation part 1.4338337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.4033 0.4033 0.2179 0.2179 0.1639 0.1639 0.0944 0.0582 0.0582 0.0176
0.0438 0.0368 0.0368 0.0287 0.0311
free energy = -0.550504313677E+02 energy without entropy= -0.537246352475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2590490E+00 (-0.1084605E+00)
number of electron 88.0000043 magnetization
augmentation part 1.9712350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1299
0.4029 0.4029 0.2238 0.2238 0.1642 0.1642 0.1121 0.0776 0.0571 0.0571
0.0176 0.0431 0.0288 0.0359 0.0338 0.0338
free energy = -0.547913824130E+02 energy without entropy= -0.535225796960E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3173301E-02 (-0.7078732E-01)
number of electron 88.0000040 magnetization
augmentation part 1.8378855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.4065 0.4065 0.2346 0.2346 0.1642 0.1642 0.1520 0.0926 0.0574 0.0574
0.0467 0.0176 0.0397 0.0288 0.0361 0.0328 0.0328
free energy = -0.547882091122E+02 energy without entropy= -0.533626202245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2080687E-02 (-0.2489148E-01)
number of electron 88.0000042 magnetization
augmentation part 2.0117509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1354
0.4205 0.4205 0.2971 0.2971 0.1634 0.1634 0.1707 0.0937 0.0714 0.0569
0.0569 0.0176 0.0408 0.0370 0.0370 0.0288 0.0323 0.0323
free energy = -0.547902897990E+02 energy without entropy= -0.534814386559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5841926E-02 (-0.2353717E-01)
number of electron 88.0000043 magnetization
augmentation part 1.8391377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1382
0.4275 0.4275 0.3473 0.3473 0.1624 0.1624 0.1329 0.1329 0.0859 0.0617
0.0569 0.0569 0.0176 0.0411 0.0362 0.0362 0.0288 0.0322 0.0322
free energy = -0.547844478734E+02 energy without entropy= -0.533975994204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 21) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.7747628E-02 (-0.1455222E-01)
number of electron 88.0000041 magnetization
augmentation part 1.9226932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
0.4457 0.4457 0.4261 0.4261 0.1625 0.1625 0.1576 0.1576 0.0837 0.0837
0.0571 0.0571 0.0176 0.0472 0.0419 0.0288 0.0358 0.0358 0.0323 0.0323
free energy = -0.547767002451E+02 energy without entropy= -0.533341692672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3114379E-02 (-0.9931234E-02)
number of electron 88.0000040 magnetization
augmentation part 1.8234140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1580
0.5832 0.5832 0.4099 0.4099 0.1631 0.1631 0.1807 0.1807 0.0990 0.0990
0.0649 0.0569 0.0569 0.0176 0.0420 0.0420 0.0288 0.0358 0.0358 0.0322
0.0322
free energy = -0.547735858661E+02 energy without entropy= -0.533854953123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9226279E-03 (-0.1364535E-01)
number of electron 88.0000041 magnetization
augmentation part 1.8914657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1680
0.6727 0.6727 0.4095 0.4095 0.2652 0.1630 0.1630 0.1663 0.1663 0.0884
0.0811 0.0570 0.0570 0.0585 0.0176 0.0418 0.0418 0.0288 0.0358 0.0358
0.0323 0.0323
free energy = -0.547745084940E+02 energy without entropy= -0.533088861044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4108778E-02 (-0.9012371E-02)
number of electron 88.0000041 magnetization
augmentation part 1.9380642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1817
1.0249 0.4843 0.4843 0.4127 0.4127 0.1630 0.1630 0.1699 0.1699 0.0956
0.0956 0.0682 0.0570 0.0570 0.0560 0.0176 0.0417 0.0417 0.0288 0.0358
0.0358 0.0323 0.0323
free energy = -0.547786172719E+02 energy without entropy= -0.533521078213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7360118E-02 (-0.6880843E-02)
number of electron 88.0000041 magnetization
augmentation part 1.9019748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
1.2426 0.4869 0.4869 0.4134 0.4134 0.1630 0.1630 0.1740 0.1740 0.1214
0.0885 0.0885 0.0637 0.0570 0.0570 0.0547 0.0176 0.0416 0.0416 0.0288
0.0358 0.0358 0.0323 0.0323
free energy = -0.547712571535E+02 energy without entropy= -0.533282530410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2085298E-02 (-0.3257376E-02)
number of electron 88.0000042 magnetization
augmentation part 1.9641876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1977
1.3788 0.5253 0.5253 0.4120 0.4120 0.2593 0.1630 0.1630 0.1754 0.1754
0.1009 0.0903 0.0737 0.0572 0.0572 0.0537 0.0537 0.0176 0.0416 0.0416
0.0288 0.0358 0.0358 0.0323 0.0323
free energy = -0.547691718553E+02 energy without entropy= -0.533761051282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3679707E-02 (-0.2532595E-02)
number of electron 88.0000041 magnetization
augmentation part 1.8878073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2040
1.5146 0.5215 0.5215 0.4115 0.4115 0.4229 0.1630 0.1630 0.1722 0.1722
0.1027 0.0945 0.0802 0.0687 0.0571 0.0571 0.0176 0.0520 0.0520 0.0416
0.0416 0.0288 0.0358 0.0358 0.0323 0.0323
free energy = -0.547728515619E+02 energy without entropy= -0.533352351591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1829290E-03 (-0.2102803E-02)
number of electron 88.0000042 magnetization
augmentation part 1.9079543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2100
1.6119 0.7049 0.4521 0.4521 0.4123 0.4123 0.1630 0.1630 0.1754 0.1754
0.1396 0.0961 0.0961 0.0732 0.0571 0.0571 0.0604 0.0176 0.0531 0.0481
0.0415 0.0415 0.0288 0.0358 0.0358 0.0323 0.0323
free energy = -0.547726686329E+02 energy without entropy= -0.533515106181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3214619E-02 (-0.1516355E-02)
number of electron 88.0000041 magnetization
augmentation part 1.8717126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2220
1.7961 0.8783 0.4552 0.4552 0.4132 0.4132 0.1630 0.1630 0.2095 0.1810
0.1810 0.1124 0.0920 0.0920 0.0718 0.0571 0.0571 0.0598 0.0176 0.0521
0.0478 0.0415 0.0415 0.0288 0.0358 0.0358 0.0323 0.0323
free energy = -0.547694540134E+02 energy without entropy= -0.533257707189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1205363E-02 (-0.1042945E-02)
number of electron 88.0000041 magnetization
augmentation part 1.8863325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
1.9322 0.9121 0.4784 0.4784 0.4133 0.4133 0.2578 0.1630 0.1630 0.1776
0.1776 0.1202 0.0946 0.0946 0.0753 0.0176 0.0668 0.0570 0.0570 0.0584
0.0526 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0477
free energy = -0.547682486500E+02 energy without entropy= -0.533191441853E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2527918E-03 (-0.8515238E-03)
number of electron 88.0000041 magnetization
augmentation part 1.8980551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2292
2.0297 0.8686 0.5078 0.5078 0.4129 0.4129 0.3196 0.1630 0.1630 0.1796
0.1796 0.1566 0.1191 0.0930 0.0930 0.0723 0.0176 0.0570 0.0570 0.0616
0.0565 0.0520 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0477
free energy = -0.547679958582E+02 energy without entropy= -0.533170718647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5405921E-03 (-0.3158625E-03)
number of electron 88.0000042 magnetization
augmentation part 1.9202245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
2.0595 0.8421 0.5140 0.5140 0.4128 0.4128 0.3699 0.1630 0.1630 0.1836
0.1836 0.1656 0.1279 0.0943 0.0943 0.0736 0.0736 0.0176 0.0571 0.0571
0.0599 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0538 0.0527
0.0475
free energy = -0.547685364503E+02 energy without entropy= -0.533252235471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3670719E-03 (-0.1747900E-03)
number of electron 88.0000042 magnetization
augmentation part 1.9199668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
2.1083 0.7627 0.5324 0.5324 0.4127 0.4127 0.4227 0.2325 0.2325 0.1630
0.1630 0.1766 0.1766 0.1150 0.0938 0.0938 0.0736 0.0176 0.0661 0.0571
0.0571 0.0596 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0528
0.0514 0.0477
free energy = -0.547681693784E+02 energy without entropy= -0.533322163993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4580378E-03 (-0.1460535E-03)
number of electron 88.0000042 magnetization
augmentation part 1.9232289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
2.1701 0.8679 0.8679 0.4127 0.4127 0.4205 0.3907 0.3907 0.2367 0.1630
0.1630 0.1807 0.1807 0.1174 0.0939 0.0939 0.0176 0.0751 0.0714 0.0571
0.0571 0.0608 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0556
0.0526 0.0480 0.0480
free energy = -0.547686274162E+02 energy without entropy= -0.533300316341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3962926E-03 (-0.9207369E-04)
number of electron 88.0000042 magnetization
augmentation part 1.9140831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2413
2.1819 0.8554 0.8554 0.5533 0.4127 0.4127 0.3848 0.3848 0.2386 0.1630
0.1630 0.1795 0.1795 0.1433 0.1192 0.0943 0.0943 0.0750 0.0176 0.0695
0.0571 0.0571 0.0606 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415
0.0563 0.0524 0.0480 0.0486
free energy = -0.547682311236E+02 energy without entropy= -0.533295835529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1690674E-03 (-0.6059357E-04)
number of electron 88.0000042 magnetization
augmentation part 1.9116849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2495
2.2200 0.9814 0.7702 0.7702 0.4128 0.4128 0.4257 0.4257 0.2569 0.1630
0.1630 0.2101 0.1823 0.1823 0.1181 0.0942 0.0942 0.0759 0.0176 0.0702
0.0571 0.0571 0.0627 0.0590 0.0288 0.0323 0.0323 0.0358 0.0358 0.0415
0.0415 0.0546 0.0521 0.0481 0.0481
free energy = -0.547684001909E+02 energy without entropy= -0.533274919551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 37) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.5378309E-04 (-0.4820046E-04)
number of electron 88.0000042 magnetization
augmentation part 1.9085305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2511
2.2446 1.0223 0.8146 0.8146 0.4128 0.4128 0.4414 0.4414 0.2635 0.1630
0.1630 0.2111 0.1827 0.1827 0.1196 0.1156 0.0935 0.0935 0.0749 0.0176
0.0708 0.0571 0.0571 0.0288 0.0610 0.0323 0.0323 0.0358 0.0358 0.0415
0.0415 0.0561 0.0550 0.0518 0.0479 0.0485
free energy = -0.547683464078E+02 energy without entropy= -0.533281083103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 38) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2355812E-04 (-0.2579964E-04)
number of electron 88.0000041 magnetization
augmentation part 1.9080402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2594
2.2793 1.1161 0.9242 0.9242 0.4128 0.4128 0.4541 0.4541 0.2554 0.2554
0.1630 0.1630 0.2074 0.1822 0.1822 0.1181 0.0940 0.0940 0.0176 0.0752
0.0709 0.0571 0.0571 0.0288 0.0623 0.0323 0.0323 0.0358 0.0358 0.0415
0.0415 0.0596 0.0570 0.0523 0.0511 0.0481 0.0481
free energy = -0.547683699660E+02 energy without entropy= -0.533278082889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 39) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.8923002E-04 (-0.2844041E-04)
number of electron 88.0000041 magnetization
augmentation part 1.9030467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2707
2.3211 1.0884 1.0074 1.0074 0.4128 0.4128 0.4579 0.4579 0.3961 0.3961
0.1630 0.1630 0.2131 0.2131 0.1823 0.1823 0.1178 0.0941 0.0941 0.0176
0.0756 0.0707 0.0571 0.0571 0.0637 0.0600 0.0288 0.0323 0.0323 0.0358
0.0358 0.0415 0.0415 0.0562 0.0528 0.0511 0.0479 0.0483
free energy = -0.547682807359E+02 energy without entropy= -0.533272283693E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 40) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4972302E-04 (-0.9199020E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9086579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2731
2.3348 1.0939 1.0732 1.0732 0.4128 0.4128 0.5179 0.4489 0.4489 0.3693
0.1630 0.1630 0.2153 0.2153 0.1823 0.1823 0.1332 0.1179 0.0941 0.0941
0.0176 0.0756 0.0708 0.0571 0.0571 0.0635 0.0288 0.0323 0.0323 0.0358
0.0358 0.0415 0.0415 0.0599 0.0562 0.0527 0.0511 0.0480 0.0483
free energy = -0.547683304590E+02 energy without entropy= -0.533305408396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 41) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.5364760E-04 (-0.1129758E-04)
number of electron 88.0000042 magnetization
augmentation part 1.9098250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
2.3695 1.2776 1.2776 1.0759 0.7678 0.4128 0.4128 0.4486 0.4486 0.3101
0.3101 0.1630 0.1630 0.2087 0.2087 0.1824 0.1824 0.1178 0.0941 0.0941
0.0176 0.0756 0.0708 0.0571 0.0571 0.0288 0.0636 0.0323 0.0323 0.0358
0.0358 0.0415 0.0415 0.0600 0.0564 0.0568 0.0527 0.0511 0.0480 0.0483
free energy = -0.547683841066E+02 energy without entropy= -0.533314010521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 42) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3351952E-04 (-0.9725363E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9134414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
2.3639 1.3159 1.3159 1.0592 0.7706 0.4128 0.4128 0.4504 0.4504 0.3061
0.3061 0.1630 0.1630 0.2305 0.2305 0.2167 0.1824 0.1824 0.1178 0.0941
0.0941 0.0756 0.0176 0.0708 0.0571 0.0571 0.0288 0.0636 0.0323 0.0323
0.0358 0.0358 0.0415 0.0415 0.0600 0.0562 0.0562 0.0527 0.0511 0.0479
0.0483
free energy = -0.547684176261E+02 energy without entropy= -0.533343265962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 43) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2733000E-04 (-0.1948677E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9128798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3131
2.4315 1.2922 1.2922 1.0530 1.0530 0.6248 0.6248 0.4128 0.4128 0.4474
0.4474 0.3679 0.3073 0.1630 0.1630 0.2120 0.2120 0.1824 0.1824 0.1178
0.0941 0.0941 0.0756 0.0176 0.0708 0.0571 0.0571 0.0288 0.0636 0.0323
0.0323 0.0358 0.0358 0.0415 0.0415 0.0600 0.0562 0.0562 0.0527 0.0511
0.0479 0.0483
free energy = -0.547683902961E+02 energy without entropy= -0.533335278024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 44) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2639548E-04 (-0.7039149E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9121276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3189
2.5410 1.3723 1.3723 0.9065 0.9065 0.7495 0.7495 0.4128 0.4128 0.4477
0.4477 0.3683 0.3683 0.2697 0.1630 0.1630 0.2134 0.2134 0.1824 0.1824
0.1178 0.0941 0.0941 0.0756 0.0176 0.0708 0.0571 0.0571 0.0288 0.0636
0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0600 0.0562 0.0562 0.0527
0.0511 0.0479 0.0483
free energy = -0.547684166916E+02 energy without entropy= -0.533324128767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 45) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1862173E-04 (-0.1994405E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9096642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.5751 1.6631 1.1288 0.8426 0.8426 0.8482 0.8482 0.4128 0.4128 0.4593
0.4593 0.4658 0.4658 0.3748 0.2917 0.1630 0.1630 0.2129 0.2129 0.1824
0.1824 0.1178 0.0941 0.0941 0.0176 0.0756 0.0708 0.0571 0.0571 0.0288
0.0636 0.0323 0.0323 0.0358 0.0358 0.0415 0.0415 0.0600 0.0562 0.0562
0.0527 0.0511 0.0479 0.0483
free energy = -0.547684353133E+02 energy without entropy= -0.533314307913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 46) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1749411E-04 (-0.1077323E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9099335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
2.5961 1.7459 0.8997 0.8997 0.8869 0.6484 0.4589 0.4589 0.4913 0.4621
0.4060 0.4060 0.3144 0.2431 0.2431 0.1786 0.1227 0.1059 0.0162 0.0162
0.0498 0.0498 0.0780 0.0687 0.0687 0.0744 0.0308 0.0308 0.0645 0.0329
0.0352 0.0363 0.0396 0.0484 0.0484 0.0508 0.0530 0.0591 0.0555 0.0565
free energy = -0.547684528074E+02 energy without entropy= -0.533318525068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 47) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1875629E-04 (-0.3491268E-05)
number of electron 88.0000042 magnetization
augmentation part 1.9097659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.6838 1.7489 0.8880 0.8880 0.7653 0.7653 0.7114 0.4644 0.4644 0.4396
0.4038 0.4038 0.3589 0.2533 0.2533 0.2117 0.1931 0.1163 0.1054 0.0162
0.0162 0.0847 0.0473 0.0473 0.0333 0.0333 0.0752 0.0642 0.0642 0.0663
0.0332 0.0346 0.0357 0.0396 0.0463 0.0479 0.0512 0.0591 0.0533 0.0552
0.0566
free energy = -0.547684715637E+02 energy without entropy= -0.533317070270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4827602E-05 (-0.8888031E-06)
number of electron 88.0000042 magnetization
augmentation part 1.9097659 magnetization
free energy = -0.547684763913E+02 energy without entropy= -0.533311919334E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0484 2 -94.5007 3 -62.6824 4 -62.0710 5 -62.8657
6 -62.0649 7 -62.0186 8 -61.9496 9 -62.0364 10 -60.2208
11 -79.9858 12 -80.0357 13 -79.8497 14 -79.9420 15 -43.4163
16 -41.7842 17 -41.4660 18 -41.4236 19 -42.6083 20 -41.8644
21 -41.5920 22 -43.3763 23 -42.4770 24 -41.7059 25 -43.2215
26 -42.9966 27 -46.7346 28 -41.6120 29 -41.4202 30 -41.6669
31 -41.4830 32 -41.5187 33 -41.4342 34 -41.5477 35 -41.5895
36 -45.9327 37 -46.2416 38 -43.3159
E-fermi : -5.7541 XC(G=0): -2.0898 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6513 2.00000
2 -20.6332 2.00000
3 -20.6191 2.00000
4 -20.5912 2.00000
5 -16.4352 2.00000
6 -16.3685 2.00000
7 -16.3294 2.00000
8 -16.3086 2.00000
9 -16.2358 2.00000
10 -16.0686 2.00000
11 -15.3513 2.00000
12 -14.7881 2.00000
13 -14.2130 2.00000
14 -12.6851 2.00000
15 -10.7280 2.00000
16 -9.3101 2.00000
17 -8.0540 2.00000
18 -8.0293 2.00000
19 -8.0286 2.00000
20 -8.0180 2.00000
21 -8.0175 2.00000
22 -6.0881 2.03972
23 -6.0509 2.05671
24 -6.0457 2.05894
25 -5.9474 2.04256
26 -5.8632 1.78830
27 -5.8504 1.71929
28 -5.8480 1.70578
29 -5.8413 1.66573
30 -5.8358 1.63148
31 -5.8351 1.62719
32 -5.8325 1.61031
33 -5.8300 1.59377
34 -5.8153 1.49203
35 -5.8128 1.47394
36 -5.8078 1.43663
37 -5.8033 1.40251
38 -5.7986 1.36664
39 -5.7966 1.35043
40 -5.7846 1.25474
41 -5.7821 1.23454
42 -5.7716 1.14780
43 -5.7619 1.06629
44 -5.7579 1.03233
45 -5.7494 0.96038
46 -5.7444 0.91773
47 -5.7311 0.80697
48 -5.7238 0.74692
49 -5.7209 0.72351
50 -5.7183 0.70208
51 -5.7115 0.64843
52 -5.7019 0.57445
53 -5.6985 0.54923
54 -5.6881 0.47373
55 -5.6851 0.45262
56 -5.6801 0.41874
57 -5.6755 0.38835
58 -5.6727 0.37044
59 -5.6619 0.30411
60 -5.6606 0.29650
61 -5.6500 0.23780
62 -5.6433 0.20319
63 -5.6415 0.19439
64 -5.6375 0.17573
65 -5.6045 0.04881
66 -5.5893 0.00823
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.886 0.000 0.000 0.000 0.000 0.001 0.000
27.886 38.924 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.205
0.000 0.001 8.206 0.001 0.001 15.324 0.001 0.002
0.001 0.001 0.001 8.207 -0.000 0.001 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.509 0.191 -0.023 0.003 0.011 0.003 0.003 -0.001
0.191 0.026 0.010 -0.011 -0.006 0.001 -0.000 -0.001
-0.023 0.010 0.472 -0.026 -0.030 0.028 -0.001 -0.001
0.003 -0.011 -0.026 0.443 0.010 -0.001 0.027 -0.000
0.011 -0.006 -0.030 0.010 0.512 -0.001 -0.000 0.031
0.003 0.001 0.028 -0.001 -0.001 0.002 0.000 0.000
0.003 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -233.86393 -264.74757 -79.62025 -99.28659 -34.63000 -81.82175
Hartree 746.78125 728.29857 803.02308 -63.78639 -15.52783 -63.35023
E(xc) -296.46329 -296.40042 -295.71517 -0.50509 -0.03973 0.04037
Local -1389.74817 -1331.30472 -1601.08724 167.25654 54.29271 138.84463
n-local -19.55358 -15.78463 -20.49421 4.26954 -0.13474 -4.03113
augment 11.57464 11.50946 11.41476 -0.01165 0.10634 0.23800
Kinetic 1164.36907 1147.94365 1165.78357 -6.80721 -3.33214 9.61985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9977045 -14.5793667 -10.7891618 1.1291516 0.7346108 -0.4602698
in kB -3.5596511 -4.7189355 -3.4921516 0.3654750 0.2377731 -0.1489765
external PRESSURE = -3.9235794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.215E+01 -.307E+00 0.838E+01 -.216E+01 0.200E+00 -.855E+01 0.172E-01 0.143E+00 0.280E+00 0.121E-02 0.612E-03 -.234E-02
-.216E+02 -.111E+02 0.769E+02 0.195E+02 0.971E+01 -.715E+02 0.200E+01 0.147E+01 -.481E+01 0.111E-01 0.231E-02 -.207E-01
-.863E+01 0.296E+02 0.120E+01 0.961E+01 -.325E+02 -.944E+00 -.119E+01 0.342E+01 -.292E+00 0.551E-03 -.212E-02 -.195E-02
0.179E+02 -.176E+02 0.112E+02 -.280E+02 0.307E+02 -.171E+02 0.102E+02 -.130E+02 0.594E+01 0.233E-02 0.285E-02 -.866E-03
-.442E+00 -.683E+01 0.908E+01 0.820E-01 0.689E+01 -.957E+01 0.548E+00 -.867E-01 0.778E+00 0.771E-02 -.370E-02 0.182E-03
0.133E+02 0.664E+01 0.141E+02 -.187E+02 -.110E+02 -.290E+02 0.551E+01 0.449E+01 0.155E+02 0.211E-02 0.685E-03 -.197E-02
0.139E+02 -.173E+02 0.184E+02 -.249E+02 0.260E+02 -.282E+02 0.112E+02 -.890E+01 0.993E+01 -.313E-02 -.112E-02 0.297E-03
0.376E+01 0.262E+01 0.288E+02 -.277E+01 -.609E+01 -.458E+02 -.100E+01 0.340E+01 0.168E+02 0.279E-02 0.242E-02 -.556E-03
-.205E+02 0.636E+01 -.117E+01 0.358E+02 -.920E+01 -.782E+01 -.151E+02 0.283E+01 0.890E+01 -.370E-02 0.118E-02 0.385E-03
0.234E+02 0.167E+02 -.561E+02 -.254E+02 -.182E+02 0.613E+02 0.228E+01 0.173E+01 -.570E+01 -.102E-02 -.471E-02 0.136E-01
-.171E+02 -.408E+01 0.975E+01 0.177E+02 0.351E+01 -.971E+01 -.759E+00 0.663E+00 0.722E-01 -.925E-02 0.480E-02 0.775E-02
-.774E+01 0.305E+02 -.144E+02 0.812E+01 -.310E+02 0.143E+02 -.433E+00 0.879E+00 -.514E-01 -.793E-02 0.156E-02 -.774E-03
0.593E+01 -.451E+01 0.625E+00 -.705E+01 0.523E+01 0.353E+00 0.133E+01 -.838E+00 -.114E+01 0.200E-02 -.970E-03 0.227E-02
0.157E+01 -.170E+02 -.179E+02 -.160E+01 0.170E+02 0.174E+02 0.634E-01 0.442E-01 0.498E+00 0.196E-02 0.478E-03 0.525E-02
0.321E+02 -.481E+01 -.217E+02 -.367E+02 0.568E+01 0.244E+02 0.451E+01 -.865E+00 -.267E+01 0.250E-02 -.324E-03 -.175E-02
-.151E+01 -.230E+01 -.890E+00 0.148E+01 0.222E+01 0.909E+00 0.316E-02 0.226E-01 -.190E-02 -.163E-03 -.277E-03 0.388E-03
0.189E+01 0.229E+01 -.613E+00 -.195E+01 -.232E+01 0.617E+00 0.531E-02 0.682E-02 0.244E-01 0.569E-03 0.789E-04 0.341E-03
0.206E+01 -.137E+01 -.281E+01 -.208E+01 0.125E+01 0.269E+01 0.179E-01 -.116E-01 -.320E-01 0.706E-03 -.104E-04 -.234E-03
0.701E+01 -.171E+02 -.999E+00 -.717E+01 0.179E+02 0.121E+01 0.691E+00 -.295E+01 -.583E+00 0.357E-03 -.495E-03 -.440E-03
0.411E+00 -.633E+01 -.359E+01 -.268E+00 0.601E+01 0.350E+01 -.732E-01 0.663E-01 -.536E-01 -.121E-02 0.494E-03 0.409E-03
-.118E+01 -.409E+01 -.242E+01 0.118E+01 0.405E+01 0.243E+01 -.200E-01 0.100E-01 -.133E-01 -.592E-03 0.195E-03 -.124E-04
0.372E+01 -.755E+01 -.365E+02 -.402E+01 0.867E+01 0.419E+02 0.268E+00 -.107E+01 -.530E+01 0.779E-03 0.177E-03 -.167E-02
0.240E+01 0.211E+01 0.530E+01 -.229E+01 -.281E+01 -.549E+01 -.475E+00 0.239E+01 0.565E+00 0.666E-03 -.443E-03 -.314E-03
0.636E+01 0.190E+01 -.118E+01 -.618E+01 -.188E+01 0.118E+01 -.350E-01 -.102E-01 -.193E-01 -.355E-03 -.126E-05 0.333E-03
-.241E+02 0.185E+02 -.214E+02 0.271E+02 -.210E+02 0.243E+02 -.318E+01 0.272E+01 -.299E+01 -.298E-02 0.176E-02 -.192E-02
-.110E+02 -.952E+01 -.359E+02 0.125E+02 0.105E+02 0.397E+02 -.166E+01 -.114E+01 -.450E+01 -.620E-04 -.108E-03 -.119E-02
0.137E+02 -.149E+00 0.841E+01 -.189E+02 0.153E+00 -.880E+01 0.441E+01 0.556E-01 0.585E+00 0.208E-03 0.519E-04 -.181E-03
0.990E+00 -.914E-01 0.216E+01 -.968E+00 0.403E-01 -.211E+01 0.134E-02 -.407E-02 0.702E-02 -.168E-02 -.145E-02 0.155E-03
0.157E+01 -.530E+00 0.196E+01 -.156E+01 0.546E+00 -.195E+01 0.336E-02 0.144E-01 0.124E-01 -.525E-03 0.146E-02 -.127E-03
-.159E+01 -.320E+01 -.179E+01 0.146E+01 0.290E+01 0.167E+01 0.126E-01 -.168E-01 -.511E-01 0.201E-02 0.234E-02 0.826E-03
0.304E+01 0.152E-02 -.743E+00 -.294E+01 0.493E-01 0.727E+00 0.326E-01 0.167E-01 -.145E-01 0.523E-03 0.228E-03 0.197E-03
-.388E+01 -.701E+00 0.306E+01 0.382E+01 0.543E+00 -.287E+01 -.217E-01 -.116E-01 0.204E-01 0.179E-03 0.379E-03 -.796E-03
-.197E+00 0.459E+00 0.294E+01 0.243E+00 -.454E+00 -.293E+01 -.768E-02 0.115E-01 0.236E-01 0.136E-02 -.360E-03 -.326E-03
0.167E+01 -.271E+01 -.961E+00 -.167E+01 0.271E+01 0.961E+00 -.875E-03 -.317E-02 -.100E-01 0.251E-03 -.453E-03 0.385E-03
-.237E+01 -.339E+01 0.176E+01 0.222E+01 0.353E+01 -.191E+01 -.207E-01 0.351E-02 -.576E-01 -.146E-03 0.127E-02 -.132E-02
-.803E+01 -.481E+01 -.186E+02 0.868E+01 0.511E+01 0.216E+02 -.736E+00 -.376E+00 -.260E+01 0.340E-03 0.100E-03 0.273E-03
-.194E+02 0.966E+00 0.187E+02 0.234E+02 -.138E+01 -.212E+02 -.331E+01 0.357E+00 0.214E+01 -.113E-03 0.297E-03 -.156E-03
-.215E+02 0.295E+02 -.124E+02 0.245E+02 -.333E+02 0.142E+02 -.302E+01 0.391E+01 -.182E+01 0.493E-03 0.106E-02 -.445E-03
-----------------------------------------------------------------------------------------------
-.120E+02 0.648E+00 -.294E+02 -.320E-13 0.142E-13 0.586E-13 0.120E+02 -.667E+00 0.294E+02 0.986E-02 0.102E-01 -.702E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004846 0.037355 0.098715
20.41903 2.94588 6.69315 -0.099833 0.089227 0.588453
8.63956 2.27507 10.76935 -0.204322 0.511140 -0.033900
21.92005 7.82598 1.22981 0.023930 -0.008866 0.007647
3.06987 15.05171 7.74634 0.194498 -0.035822 0.287236
3.38342 11.87429 10.50175 0.204719 0.177667 0.587311
15.07331 11.72422 9.25573 0.128065 -0.162349 0.102277
0.67969 10.00128 5.67799 -0.013412 -0.072889 -0.171556
11.64436 4.83747 3.10804 0.162778 -0.007325 -0.091435
19.82791 2.62778 8.32330 0.253386 0.227013 -0.463769
16.88979 5.02116 12.30519 -0.188621 0.094535 0.117497
14.80181 2.52079 0.41596 -0.064914 0.339205 -0.069625
8.84234 7.94038 13.05103 0.210735 -0.118582 -0.163694
8.09972 10.35495 17.04383 0.040184 0.038640 0.029801
10.68192 5.02202 3.68244 -0.148550 0.009805 0.052601
10.04023 13.97248 1.05921 -0.033422 -0.061031 0.016877
6.07217 3.79651 2.14127 -0.054769 -0.017526 0.028394
3.69443 2.87258 10.76121 0.003236 -0.133897 -0.150788
7.91469 4.79575 10.78467 0.521439 -2.147312 -0.370517
14.33126 5.73025 14.66369 0.067984 -0.256336 -0.136401
16.71112 9.51676 14.69357 -0.017491 -0.024964 -0.007840
0.62445 10.22588 6.78553 -0.027162 0.047900 0.184530
8.11675 3.91505 10.62936 -0.362329 1.693427 0.380607
5.07150 7.64267 13.60852 0.147359 0.011623 -0.025488
15.78574 11.11668 9.92437 -0.102660 0.202731 -0.170606
3.77623 12.14824 11.56783 -0.261901 -0.119287 -0.698158
11.93707 7.27507 11.88236 -0.771267 0.060343 0.198362
15.08208 15.07551 6.75656 0.020471 -0.056398 0.050248
17.91456 8.91470 6.54121 0.011021 0.032152 0.025905
-0.59543 6.25206 8.94876 -0.115297 -0.307724 -0.160397
0.29517 9.57965 12.01482 0.130291 0.067964 -0.030422
6.71734 13.66779 8.49182 -0.077889 -0.169012 0.213311
2.32136 2.15916 3.48382 0.038915 0.015914 0.032182
2.26241 12.67373 0.64403 -0.004752 -0.008707 -0.009596
8.23490 11.37034 10.54470 -0.173620 0.144016 -0.209191
12.26673 7.39269 12.73204 -0.085033 -0.076844 0.435459
12.65095 7.21325 11.48575 0.671237 -0.058874 -0.428761
0.57629 6.97852 1.62505 -0.027850 0.043089 -0.045269
-----------------------------------------------------------------------------------
total drift: 0.026672 -0.008743 -0.004424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.7684763913 eV
energy without entropy= -53.3311919334 energy(sigma->0) = -54.28938157
d Force =-0.6099285E-02[-0.481E-01, 0.359E-01] d Energy =-0.4898211E-02-0.120E-02
d Force = 0.4951734E+01[ 0.501E+01, 0.490E+01] d Ewald = 0.4957305E+01-0.557E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.617E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 39.1213
eigenvalue spectrum of G is403.2038 97.4675 28.9620 28.9620 7.0273 5.7201 5.7201 3.4526 1.4111 1.4111
0.7562 0.7562 0.7053 0.7053 0.5593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5757901E+01 (-0.9661608E+02)
number of electron 88.0000022 magnetization
augmentation part 1.6310555 magnetization
free energy = -0.490105705888E+02 energy without entropy= -0.477243713466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.7699447E+02 (-0.2672430E+02)
number of electron 87.9999974 magnetization
augmentation part 1.3164357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
0.2421
free energy = -0.126005044740E+03 energy without entropy= -0.125990052527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4472360E+02 (-0.6105521E+01)
number of electron 88.0000006 magnetization
augmentation part 2.8730908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2195
0.2606 0.1784
free energy = -0.812814453664E+02 energy without entropy= -0.811816374060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3719995E+01 (-0.1227030E+02)
number of electron 87.9999994 magnetization
augmentation part 3.6238734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.2028 0.2028 0.1202
free energy = -0.775614507956E+02 energy without entropy= -0.776708917437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7635229E+01 (-0.2933644E+01)
number of electron 87.9999961 magnetization
augmentation part 1.1304121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1564
0.2172 0.2172 0.1370 0.0544
free energy = -0.699262220282E+02 energy without entropy= -0.699157260374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.4416164E+01 (-0.1775181E+01)
number of electron 88.0000008 magnetization
augmentation part 2.8836480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1533
0.2150 0.2150 0.2032 0.0782 0.0549
free energy = -0.655100576085E+02 energy without entropy= -0.651172796215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4414522E+01 (-0.4390985E+00)
number of electron 88.0000015 magnetization
augmentation part 2.7665252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1405
0.2285 0.2285 0.1485 0.1358 0.0506 0.0506
free energy = -0.610955358697E+02 energy without entropy= -0.606998114727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8232406E+00 (-0.2444850E+00)
number of electron 87.9999999 magnetization
augmentation part 3.1641862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1343
0.2273 0.2273 0.1683 0.1683 0.0571 0.0571 0.0345
free energy = -0.602722952269E+02 energy without entropy= -0.597524409928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6872200E+00 (-0.1232870E+00)
number of electron 88.0000005 magnetization
augmentation part 2.9378590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1336
0.2351 0.2351 0.1688 0.1688 0.0841 0.0841 0.0546 0.0379
free energy = -0.595850751984E+02 energy without entropy= -0.589399154056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5355409E+00 (-0.2367464E+00)
number of electron 88.0000010 magnetization
augmentation part 2.6961883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1456
0.2706 0.2706 0.2057 0.2057 0.1492 0.0575 0.0575 0.0575 0.0361
free energy = -0.590495342821E+02 energy without entropy= -0.583434304619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3498447E+00 (-0.3147606E+00)
number of electron 88.0000005 magnetization
augmentation part 2.3764322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1518
0.2992 0.2992 0.2527 0.2527 0.1545 0.0714 0.0599 0.0599 0.0371 0.0314
free energy = -0.586996895791E+02 energy without entropy= -0.579341199781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6005633E+00 (-0.3594235E+00)
number of electron 88.0000004 magnetization
augmentation part 2.8095738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1510
0.3270 0.3270 0.2657 0.2657 0.1485 0.0949 0.0604 0.0604 0.0416 0.0416
0.0285
free energy = -0.580991262512E+02 energy without entropy= -0.574493698033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9215319E+00 (-0.1883660E+00)
number of electron 87.9999997 magnetization
augmentation part 2.2679472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1661
0.3838 0.3838 0.3164 0.3164 0.1506 0.1506 0.0662 0.0607 0.0607 0.0390
0.0390 0.0256
free energy = -0.571775943738E+02 energy without entropy= -0.559820194231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8561807E+00 (-0.3081460E+00)
number of electron 87.9999983 magnetization
augmentation part 2.3220332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1711
0.4538 0.4538 0.3169 0.3169 0.1710 0.1710 0.0618 0.0618 0.0635 0.0553
0.0362 0.0362 0.0262
free energy = -0.563214136583E+02 energy without entropy= -0.554738839096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5088585E+00 (-0.1681312E+00)
number of electron 87.9999989 magnetization
augmentation part 2.0233988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.5353 0.5353 0.3020 0.3020 0.2701 0.1501 0.0835 0.0626 0.0626 0.0578
0.0476 0.0336 0.0336 0.0263
free energy = -0.558125551918E+02 energy without entropy= -0.551235780454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1660804E+01 (-0.6632383E+00)
number of electron 88.0000015 magnetization
augmentation part 1.4344237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1688
0.4667 0.4667 0.3782 0.2884 0.2884 0.1296 0.1296 0.0617 0.0617 0.0618
0.0618 0.0447 0.0384 0.0268 0.0268
free energy = -0.574733595690E+02 energy without entropy= -0.569020601759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1946477E+01 (-0.3165463E+00)
number of electron 88.0000001 magnetization
augmentation part 1.8014050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.4559 0.4559 0.3883 0.2671 0.2671 0.1288 0.1288 0.1022 0.0619 0.0619
0.0640 0.0433 0.0373 0.0373 0.0266 0.0266
free energy = -0.555268821037E+02 energy without entropy= -0.546772746610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2042147E+00 (-0.1011925E+01)
number of electron 88.0000000 magnetization
augmentation part 2.5363183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1700
0.5159 0.5159 0.3089 0.3089 0.2686 0.2686 0.1404 0.1404 0.0611 0.0611
0.0639 0.0639 0.0413 0.0413 0.0362 0.0267 0.0267
free energy = -0.553226674248E+02 energy without entropy= -0.546331126469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4298427E+00 (-0.4498883E+00)
number of electron 87.9999993 magnetization
augmentation part 2.6137298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1764
0.5724 0.5724 0.3402 0.3402 0.2840 0.2840 0.1463 0.1463 0.0701 0.0701
0.0600 0.0600 0.0585 0.0408 0.0408 0.0360 0.0268 0.0268
free energy = -0.557525101129E+02 energy without entropy= -0.551761672644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5487605E+00 (-0.1421407E+00)
number of electron 88.0000004 magnetization
augmentation part 1.6330725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1748
0.5689 0.5689 0.3714 0.3714 0.2810 0.2810 0.1600 0.1600 0.0737 0.0737
0.0601 0.0601 0.0601 0.0601 0.0405 0.0405 0.0362 0.0268 0.0268
free energy = -0.552037495979E+02 energy without entropy= -0.540944330544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1023301E+00 (-0.1342561E+00)
number of electron 87.9999988 magnetization
augmentation part 2.1148896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1749
0.6091 0.6091 0.3681 0.3681 0.2887 0.2887 0.1661 0.1661 0.0859 0.0859
0.0603 0.0603 0.0586 0.0557 0.0557 0.0408 0.0408 0.0361 0.0268 0.0268
free energy = -0.551014195050E+02 energy without entropy= -0.540868394301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2487844E-01 (-0.5654642E-01)
number of electron 87.9999991 magnetization
augmentation part 2.2092784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2049
0.8747 0.8747 0.3603 0.3603 0.3039 0.3039 0.1993 0.1993 0.1834 0.1038
0.0693 0.0693 0.0596 0.0596 0.0555 0.0555 0.0406 0.0406 0.0361 0.0268
0.0268
free energy = -0.551262979434E+02 energy without entropy= -0.540983496864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4525921E+00 (-0.1984108E+00)
number of electron 88.0000019 magnetization
augmentation part 1.4611849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
0.9673 0.9673 0.4046 0.4046 0.3062 0.3062 0.2369 0.2369 0.1433 0.1433
0.0592 0.0592 0.0678 0.0678 0.0635 0.0635 0.0555 0.0406 0.0406 0.0361
0.0268 0.0268
free energy = -0.555788900349E+02 energy without entropy= -0.544969782498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 24) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6097456E+00 (-0.9610657E-01)
number of electron 88.0000020 magnetization
augmentation part 1.1162867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
0.9471 0.9471 0.4050 0.4050 0.3101 0.3101 0.2439 0.2439 0.1465 0.1465
0.0727 0.0727 0.0592 0.0592 0.0609 0.0609 0.0555 0.0466 0.0407 0.0407
0.0361 0.0268 0.0268
free energy = -0.561886356080E+02 energy without entropy= -0.550260005463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8707814E+00 (-0.6944523E-01)
number of electron 88.0000014 magnetization
augmentation part 1.4334395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2192
1.0290 1.0290 0.4561 0.4561 0.3050 0.3050 0.2573 0.2573 0.1807 0.1509
0.1509 0.0912 0.0663 0.0663 0.0597 0.0597 0.0594 0.0594 0.0505 0.0406
0.0406 0.0361 0.0268 0.0268
free energy = -0.553178541781E+02 energy without entropy= -0.540586939052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2093896E+00 (-0.7714716E-01)
number of electron 88.0000009 magnetization
augmentation part 1.1556194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
1.1894 1.1894 0.5086 0.5086 0.3067 0.3067 0.2853 0.2853 0.2046 0.1608
0.1608 0.0945 0.0594 0.0594 0.0642 0.0642 0.0642 0.0619 0.0619 0.0406
0.0406 0.0361 0.0268 0.0268 0.0454
free energy = -0.555272437908E+02 energy without entropy= -0.541917501367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4546628E+00 (-0.1392572E+00)
number of electron 88.0000015 magnetization
augmentation part 0.8255560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
1.2141 1.2141 0.5326 0.5326 0.3124 0.3124 0.2981 0.2981 0.2007 0.1654
0.1654 0.1027 0.0707 0.0659 0.0659 0.0595 0.0595 0.0593 0.0593 0.0268
0.0268 0.0361 0.0406 0.0406 0.0461 0.0461
free energy = -0.559819066017E+02 energy without entropy= -0.546567073009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5726789E+00 (-0.6128571E-01)
number of electron 88.0000008 magnetization
augmentation part 0.8320869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2315
1.2336 1.2336 0.5563 0.5563 0.3190 0.3190 0.3031 0.3031 0.1883 0.1883
0.1620 0.1119 0.0702 0.0702 0.0710 0.0598 0.0598 0.0612 0.0612 0.0588
0.0533 0.0406 0.0406 0.0268 0.0268 0.0361 0.0383
free energy = -0.554092277306E+02 energy without entropy= -0.538777149419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2119203E+00 (-0.3735770E-01)
number of electron 88.0000000 magnetization
augmentation part 1.1862623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.2353 1.2353 0.5905 0.5905 0.3290 0.3290 0.3017 0.3017 0.2055 0.2055
0.1461 0.1159 0.1159 0.0919 0.0597 0.0597 0.0653 0.0653 0.0629 0.0629
0.0566 0.0268 0.0268 0.0361 0.0406 0.0406 0.0461 0.0429
free energy = -0.551973074391E+02 energy without entropy= -0.535762893411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3579792E+00 (-0.2577682E-01)
number of electron 88.0000012 magnetization
augmentation part 0.8024660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2278
1.2296 1.2296 0.6092 0.6092 0.3365 0.3365 0.3031 0.3031 0.2064 0.2064
0.1503 0.1298 0.1298 0.0946 0.0596 0.0596 0.0648 0.0648 0.0643 0.0643
0.0577 0.0268 0.0268 0.0406 0.0406 0.0442 0.0442 0.0361 0.0372
free energy = -0.555552866437E+02 energy without entropy= -0.540327235459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9830553E-01 (-0.7493498E-02)
number of electron 88.0000011 magnetization
augmentation part 0.9036190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
1.2496 1.2496 0.6824 0.6824 0.3730 0.3730 0.3033 0.3033 0.2435 0.2435
0.2028 0.1628 0.1628 0.1070 0.0735 0.0735 0.0597 0.0597 0.0650 0.0650
0.0606 0.0606 0.0268 0.0268 0.0361 0.0406 0.0406 0.0493 0.0493 0.0426
free energy = -0.554569811142E+02 energy without entropy= -0.539141516101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2187224E+00 (-0.3205995E-01)
number of electron 88.0000006 magnetization
augmentation part 1.1583593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2547
1.3420 1.3420 0.8201 0.8201 0.3957 0.3957 0.3105 0.3105 0.2881 0.2881
0.2480 0.1561 0.1561 0.1172 0.0879 0.0597 0.0597 0.0653 0.0653 0.0678
0.0678 0.0633 0.0268 0.0268 0.0572 0.0361 0.0406 0.0406 0.0501 0.0501
0.0420
free energy = -0.552382587155E+02 energy without entropy= -0.536309421223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5506537E-01 (-0.6900017E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7471465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.4265 1.4265 0.9043 0.9043 0.3964 0.3964 0.3130 0.3130 0.3362 0.3362
0.2273 0.2273 0.1522 0.1522 0.1092 0.0770 0.0770 0.0597 0.0597 0.0655
0.0655 0.0615 0.0615 0.0268 0.0268 0.0361 0.0406 0.0406 0.0546 0.0490
0.0490 0.0423
free energy = -0.551831933496E+02 energy without entropy= -0.537835551788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1561742E-01 (-0.2720181E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8613194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
1.4764 1.4764 0.9063 0.9063 0.3908 0.3908 0.3645 0.3645 0.3140 0.3140
0.2411 0.2411 0.1536 0.1536 0.1061 0.0898 0.0735 0.0735 0.0597 0.0597
0.0651 0.0651 0.0610 0.0610 0.0268 0.0268 0.0361 0.0406 0.0406 0.0530
0.0501 0.0501 0.0422
free energy = -0.551675759287E+02 energy without entropy= -0.537343138593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1107258E-01 (-0.7827404E-02)
number of electron 87.9999994 magnetization
augmentation part 1.9800217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2651
1.5242 1.5242 0.8715 0.8715 0.3852 0.3852 0.3928 0.3928 0.3141 0.3141
0.2211 0.2211 0.1977 0.1534 0.1534 0.1169 0.0886 0.0738 0.0738 0.0597
0.0597 0.0654 0.0654 0.0612 0.0612 0.0268 0.0268 0.0361 0.0406 0.0406
0.0544 0.0493 0.0493 0.0423
free energy = -0.551786485099E+02 energy without entropy= -0.538193756377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 36) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9447872E-01 (-0.9927112E-02)
number of electron 87.9999993 magnetization
augmentation part 2.1555571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2708
1.8790 1.2839 0.8402 0.8402 0.4736 0.4736 0.3933 0.3933 0.3139 0.3139
0.2849 0.2591 0.2591 0.1548 0.1548 0.1118 0.1012 0.0757 0.0757 0.0597
0.0597 0.0654 0.0654 0.0268 0.0268 0.0611 0.0611 0.0361 0.0406 0.0406
0.0581 0.0533 0.0496 0.0496 0.0423
free energy = -0.552731272255E+02 energy without entropy= -0.540541421095E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5325941E-01 (-0.1318084E-01)
number of electron 87.9999996 magnetization
augmentation part 2.1877841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
1.9136 1.2721 0.8446 0.8446 0.5160 0.5160 0.3932 0.3932 0.3140 0.3140
0.2683 0.2683 0.2687 0.1546 0.1546 0.1344 0.1022 0.0848 0.0775 0.0775
0.0597 0.0597 0.0652 0.0652 0.0268 0.0268 0.0616 0.0616 0.0361 0.0406
0.0406 0.0581 0.0551 0.0493 0.0493 0.0423
free energy = -0.553263866393E+02 energy without entropy= -0.540975026047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 38) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3902044E-01 (-0.1870086E-02)
number of electron 87.9999995 magnetization
augmentation part 2.1567066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
1.9841 1.2144 0.9211 0.9211 0.6701 0.6701 0.3901 0.3901 0.3139 0.3139
0.3201 0.3201 0.2494 0.2222 0.2222 0.1542 0.1542 0.1087 0.0978 0.0757
0.0757 0.0597 0.0597 0.0653 0.0653 0.0268 0.0268 0.0613 0.0613 0.0361
0.0406 0.0406 0.0581 0.0543 0.0494 0.0494 0.0423
free energy = -0.552873661952E+02 energy without entropy= -0.540455350675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7596474E-01 (-0.2754158E-02)
number of electron 87.9999994 magnetization
augmentation part 2.0309822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2900
2.0726 1.1780 0.9630 0.9630 0.7319 0.7319 0.3907 0.3907 0.3139 0.3139
0.3401 0.3401 0.2696 0.2362 0.2362 0.1540 0.1540 0.1081 0.0999 0.0847
0.0758 0.0758 0.0597 0.0597 0.0653 0.0653 0.0268 0.0268 0.0613 0.0613
0.0361 0.0406 0.0406 0.0581 0.0543 0.0494 0.0494 0.0423
free energy = -0.552114014542E+02 energy without entropy= -0.539002108641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3948017E-02 (-0.2213751E-02)
number of electron 87.9999996 magnetization
augmentation part 2.0340546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
2.1663 1.1418 0.9834 0.9834 0.7922 0.7922 0.3918 0.3918 0.3745 0.3745
0.3139 0.3139 0.2756 0.2535 0.2535 0.1544 0.1544 0.1394 0.1065 0.0956
0.0956 0.0757 0.0757 0.0597 0.0597 0.0653 0.0653 0.0268 0.0268 0.0613
0.0613 0.0361 0.0406 0.0406 0.0581 0.0543 0.0494 0.0494 0.0423
free energy = -0.552074534374E+02 energy without entropy= -0.538817331070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7093450E-02 (-0.1417519E-02)
number of electron 87.9999997 magnetization
augmentation part 2.0253926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
2.1783 1.1318 0.9815 0.9815 0.8317 0.8317 0.3922 0.3922 0.4006 0.4006
0.3139 0.3139 0.2630 0.2630 0.2640 0.1537 0.1537 0.1472 0.1113 0.1113
0.0996 0.0757 0.0757 0.0597 0.0597 0.0268 0.0268 0.0653 0.0653 0.0361
0.0406 0.0406 0.0613 0.0613 0.0423 0.0581 0.0494 0.0494 0.0543 0.0535
free energy = -0.552003599879E+02 energy without entropy= -0.538691931160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 42) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5174503E-01 (-0.3687690E-02)
number of electron 88.0000000 magnetization
augmentation part 2.0030168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
2.1777 1.1465 0.9723 0.9723 0.8685 0.8685 0.3924 0.3924 0.4200 0.4200
0.3140 0.3140 0.2662 0.2647 0.2647 0.1637 0.1637 0.1549 0.1549 0.1087
0.0984 0.0597 0.0597 0.0763 0.0763 0.0754 0.0754 0.0653 0.0653 0.0268
0.0268 0.0613 0.0613 0.0361 0.0406 0.0406 0.0581 0.0543 0.0494 0.0494
0.0423
free energy = -0.551486149555E+02 energy without entropy= -0.537683880217E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 43) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4365913E-02 (-0.2114827E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9950735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
2.1724 1.1423 0.9723 0.9723 0.8873 0.8873 0.3932 0.3932 0.4120 0.4120
0.3141 0.3141 0.2716 0.2622 0.2622 0.2253 0.2253 0.1542 0.1542 0.1470
0.1065 0.0994 0.0994 0.0757 0.0757 0.0597 0.0597 0.0268 0.0268 0.0653
0.0653 0.0361 0.0406 0.0406 0.0613 0.0613 0.0423 0.0494 0.0494 0.0543
0.0581 0.0616
free energy = -0.551442490422E+02 energy without entropy= -0.537631875920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3730296E-02 (-0.2221466E-03)
number of electron 88.0000002 magnetization
augmentation part 1.9729582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
2.1668 1.1401 0.9557 0.9557 0.9232 0.9232 0.4491 0.4491 0.3909 0.3909
0.3140 0.3140 0.3319 0.3319 0.2716 0.2532 0.2532 0.1587 0.1587 0.1525
0.1525 0.1080 0.0966 0.0942 0.0758 0.0758 0.0597 0.0597 0.0268 0.0268
0.0653 0.0653 0.0361 0.0406 0.0406 0.0613 0.0613 0.0423 0.0494 0.0494
0.0543 0.0581 0.0630
free energy = -0.551479793384E+02 energy without entropy= -0.537549125012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4699409E-02 (-0.1536968E-03)
number of electron 88.0000002 magnetization
augmentation part 1.9989165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3196
2.0955 1.3485 1.1062 1.1062 0.8985 0.8985 0.6693 0.6693 0.3915 0.3915
0.4318 0.4318 0.3140 0.3140 0.2829 0.2829 0.2701 0.1973 0.1973 0.1536
0.1536 0.1454 0.1078 0.0962 0.0962 0.0268 0.0268 0.0597 0.0597 0.0757
0.0757 0.0653 0.0653 0.0361 0.0406 0.0406 0.0613 0.0613 0.0423 0.0494
0.0494 0.0543 0.0581 0.0627
free energy = -0.551526787478E+02 energy without entropy= -0.537712801320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6574320E-02 (-0.1302211E-02)
number of electron 88.0000003 magnetization
augmentation part 1.9283872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
2.3960 1.3719 1.3719 0.8532 0.8532 0.5953 0.5953 0.5643 0.5643 0.3558
0.3558 0.3226 0.3226 0.2786 0.1818 0.1818 0.1459 0.1193 0.1064 0.0135
0.0180 0.0266 0.0266 0.0340 0.0340 0.0474 0.0474 0.0735 0.0735 0.0383
0.0747 0.0747 0.0697 0.0489 0.0639 0.0621 0.0621 0.0574 0.0550 0.0550
free energy = -0.551461044280E+02 energy without entropy= -0.537355894687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3778744E-02 (-0.7799157E-03)
number of electron 88.0000004 magnetization
augmentation part 1.8657386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
2.4083 1.1922 1.1922 0.8433 0.8433 0.8665 0.8665 0.4529 0.4529 0.3542
0.3542 0.2961 0.2961 0.3155 0.2915 0.1804 0.1804 0.1459 0.1182 0.1074
0.0150 0.0167 0.0740 0.0740 0.0766 0.0766 0.0272 0.0272 0.0339 0.0339
0.0473 0.0473 0.0409 0.0657 0.0657 0.0490 0.0643 0.0623 0.0542 0.0542
0.0556
free energy = -0.551498831716E+02 energy without entropy= -0.537055294508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7720612E-03 (-0.1192848E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9277445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
2.4166 1.1559 1.1559 0.9395 0.9395 0.8673 0.8673 0.4884 0.4884 0.3515
0.3515 0.4039 0.4039 0.3170 0.2677 0.2677 0.1848 0.1848 0.1462 0.1185
0.1071 0.0142 0.0170 0.0806 0.0806 0.0271 0.0271 0.0330 0.0330 0.0763
0.0445 0.0445 0.0672 0.0672 0.0424 0.0490 0.0654 0.0614 0.0614 0.0547
0.0547 0.0550
free energy = -0.551506552328E+02 energy without entropy= -0.537378723176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2935235E-02 (-0.9882351E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9589895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3394
2.4408 1.4228 1.4228 0.9234 0.9234 0.8843 0.8843 0.5672 0.5672 0.4723
0.4723 0.3639 0.3639 0.2954 0.2954 0.2544 0.2544 0.1764 0.1764 0.1464
0.1131 0.1131 0.0150 0.0164 0.0835 0.0835 0.0278 0.0278 0.0306 0.0405
0.0405 0.0781 0.0404 0.0404 0.0494 0.0589 0.0589 0.0688 0.0664 0.0531
0.0608 0.0608 0.0593
free energy = -0.551535904679E+02 energy without entropy= -0.537581189887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 50) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2984987E-02 (-0.8671326E-04)
number of electron 88.0000002 magnetization
augmentation part 1.9337270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
2.4727 1.5045 1.5045 0.9228 0.9228 0.9571 0.9571 0.5600 0.5600 0.4814
0.4814 0.3734 0.3734 0.3489 0.3489 0.3018 0.2781 0.2781 0.1808 0.1808
0.1463 0.1169 0.1061 0.0142 0.0160 0.0789 0.0789 0.0273 0.0273 0.0322
0.0322 0.0443 0.0443 0.0419 0.0749 0.0491 0.0676 0.0676 0.0626 0.0626
0.0552 0.0552 0.0609 0.0558
free energy = -0.551506054808E+02 energy without entropy= -0.537369214151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 51) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1280789E-04 (-0.1469274E-03)
number of electron 88.0000003 magnetization
augmentation part 1.9153052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3426
2.7820 1.7539 1.0440 1.0440 0.9329 0.8910 0.6431 0.6431 0.3939 0.3939
0.3574 0.3574 0.3082 0.3082 0.1903 0.1903 0.1466 0.1261 0.1261 0.1042
0.0768 0.0768 0.0824 0.0114 0.0152 0.0186 0.0186 0.0330 0.0330 0.0306
0.0327 0.0763 0.0731 0.0675 0.0476 0.0476 0.0606 0.0591 0.0551 0.0521
free energy = -0.551506182887E+02 energy without entropy= -0.537276142914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 52) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6864131E-03 (-0.1342862E-03)
number of electron 88.0000004 magnetization
augmentation part 1.8948374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3469
2.6543 1.8896 0.9869 0.9869 1.0584 0.9203 0.6151 0.6151 0.5441 0.3954
0.3954 0.3502 0.3502 0.3064 0.3064 0.1906 0.1906 0.1465 0.1291 0.1291
0.1059 0.0832 0.0748 0.0748 0.0118 0.0140 0.0205 0.0205 0.0327 0.0327
0.0305 0.0332 0.0682 0.0682 0.0482 0.0482 0.0595 0.0595 0.0544 0.0609
0.0593
free energy = -0.551513047018E+02 energy without entropy= -0.537220737739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 53) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3903055E-04 (-0.3488079E-04)
number of electron 88.0000003 magnetization
augmentation part 1.9087363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
2.5724 1.9465 1.0329 1.0329 1.0938 0.9043 0.5863 0.5863 0.5955 0.5955
0.4027 0.3824 0.3824 0.3083 0.3083 0.2930 0.1894 0.1894 0.1479 0.1281
0.1116 0.1116 0.0827 0.0726 0.0726 0.0114 0.0149 0.0192 0.0192 0.0306
0.0335 0.0335 0.0338 0.0709 0.0641 0.0641 0.0565 0.0565 0.0481 0.0481
0.0564 0.0590
free energy = -0.551513437324E+02 energy without entropy= -0.537275889329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 54) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1440102E-03 (-0.3461836E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9077329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
2.6104 2.0833 1.1551 1.0244 1.0244 0.8940 0.6939 0.6939 0.5557 0.5557
0.4083 0.4083 0.3867 0.3867 0.2957 0.2722 0.2501 0.2031 0.1917 0.1478
0.1212 0.1147 0.0841 0.0841 0.0112 0.0160 0.0189 0.0189 0.0311 0.0311
0.0344 0.0344 0.0641 0.0641 0.0700 0.0446 0.0466 0.0507 0.0662 0.0627
0.0627 0.0578 0.0576
free energy = -0.551514877426E+02 energy without entropy= -0.537280338489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 55) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2906459E-04 (-0.4041536E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9113557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
2.7019 2.0784 1.0086 1.0086 0.9073 0.9073 0.9982 0.8917 0.5336 0.5336
0.4208 0.4208 0.3710 0.3710 0.3189 0.3189 0.2885 0.2699 0.2061 0.1948
0.1473 0.1104 0.1104 0.0834 0.0834 0.0111 0.0150 0.0189 0.0189 0.0299
0.0338 0.0338 0.0332 0.0763 0.0427 0.0698 0.0488 0.0532 0.0532 0.0634
0.0634 0.0612 0.0612 0.0582
free energy = -0.551515168072E+02 energy without entropy= -0.537290754728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 56) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4145979E-04 ( 0.6687825E-06)
number of electron 88.0000003 magnetization
augmentation part 1.9097744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3245
2.1404 1.9504 0.9873 0.9873 0.8369 0.8369 0.6253 0.6253 0.5049 0.3360
0.3360 0.3194 0.3194 0.2486 0.2486 0.2769 0.1412 0.1412 0.1198 0.0126
0.0150 0.0150 0.0332 0.0332 0.0830 0.0830 0.0212 0.0828 0.0324 0.0324
0.0693 0.0427 0.0427 0.0620 0.0620 0.0538 0.0538 0.0512 0.0591 0.0570
free energy = -0.551515582670E+02 energy without entropy= -0.537284079171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 57) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.7307264E-04 (-0.6446720E-06)
number of electron 88.0000003 magnetization
augmentation part 1.9092809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.4145 2.1467 0.9834 0.9834 1.0185 0.8287 0.8287 0.5592 0.4775 0.4775
0.3365 0.3365 0.3161 0.3161 0.2689 0.2294 0.2294 0.1387 0.1387 0.1250
0.0319 0.0319 0.0125 0.0143 0.0157 0.0210 0.0819 0.0819 0.0826 0.0326
0.0326 0.0399 0.0491 0.0491 0.0553 0.0553 0.0520 0.0644 0.0644 0.0598
0.0625
free energy = -0.551516313397E+02 energy without entropy= -0.537285357055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4906019E-04 ( 0.1111574E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9080854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3647
2.4474 2.1692 1.7887 0.8352 0.8352 0.9703 0.8930 0.5218 0.5218 0.4808
0.4499 0.3519 0.3277 0.3277 0.2890 0.2890 0.2214 0.2214 0.1746 0.1186
0.1123 0.0302 0.0302 0.0119 0.0138 0.0178 0.0203 0.0827 0.0772 0.0721
0.0721 0.0325 0.0325 0.0367 0.0621 0.0621 0.0592 0.0553 0.0553 0.0475
0.0475 0.0509
free energy = -0.551516803999E+02 energy without entropy= -0.537275983972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 59) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2678752E-04 ( 0.5092169E-06)
number of electron 88.0000003 magnetization
augmentation part 1.9087573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
2.9451 2.1732 1.5706 1.0132 1.0132 0.8154 0.8154 0.6628 0.6628 0.4781
0.4781 0.3746 0.3198 0.3198 0.3125 0.3125 0.2315 0.2315 0.2442 0.1675
0.1195 0.1013 0.0302 0.0302 0.0129 0.0157 0.0141 0.0232 0.0286 0.0309
0.0360 0.0798 0.0751 0.0751 0.0477 0.0477 0.0500 0.0603 0.0603 0.0558
0.0558 0.0639 0.0593
free energy = -0.551517071874E+02 energy without entropy= -0.537282915501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 60) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2524421E-04 ( 0.1866424E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9087915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4035
3.4259 2.1827 1.5273 1.1269 1.0530 0.8724 0.8724 0.7447 0.7447 0.5502
0.5502 0.4311 0.3634 0.3521 0.3116 0.3116 0.2988 0.2271 0.2271 0.2496
0.1643 0.1199 0.1015 0.0299 0.0299 0.0126 0.0138 0.0187 0.0187 0.0795
0.0795 0.0309 0.0309 0.0361 0.0673 0.0562 0.0562 0.0487 0.0487 0.0485
0.0595 0.0595 0.0592 0.0622
free energy = -0.551517324316E+02 energy without entropy= -0.537282077098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2627005E-04 ( 0.1837795E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9080168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3371
2.1765 1.9318 1.2603 0.9484 0.7825 0.5839 0.5839 0.5376 0.5376 0.4629
0.4273 0.4273 0.3414 0.3251 0.3251 0.2585 0.1725 0.1273 0.1273 0.1356
0.1006 0.1006 0.0072 0.0129 0.0129 0.0159 0.0872 0.0777 0.0777 0.0298
0.0320 0.0320 0.0353 0.0696 0.0439 0.0518 0.0518 0.0584 0.0584 0.0555
free energy = -0.551517587016E+02 energy without entropy= -0.537277368347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.4772224E-05 ( 0.1387921E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9080168 magnetization
free energy = -0.551517539294E+02 energy without entropy= -0.537287064178E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0609 2 -94.4680 3 -62.7668 4 -62.0891 5 -62.8972
6 -62.0474 7 -62.0235 8 -62.0442 9 -62.0592 10 -60.1912
11 -80.0168 12 -80.0401 13 -79.8610 14 -79.9446 15 -43.4371
16 -41.7962 17 -41.4822 18 -41.4202 19 -43.7929 20 -41.9075
21 -41.6294 22 -42.9979 23 -43.7411 24 -41.7195 25 -43.3421
26 -43.1048 27 -45.3910 28 -41.6330 29 -41.4431 30 -41.6880
31 -41.4946 32 -41.5969 33 -41.4507 34 -41.5539 35 -41.6545
36 -44.8499 37 -45.2065 38 -43.3065
E-fermi : -5.7680 XC(G=0): -2.0871 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6600 2.00000
2 -20.6540 2.00000
3 -20.6297 2.00000
4 -20.6055 2.00000
5 -16.3889 2.00000
6 -16.3219 2.00000
7 -16.3074 2.00000
8 -16.1428 2.00000
9 -16.0802 2.00000
10 -15.3983 2.00000
11 -15.0772 2.00000
12 -14.9557 2.00000
13 -14.2148 2.00000
14 -12.7018 2.00000
15 -11.6558 2.00000
16 -9.2713 2.00000
17 -8.0756 2.00000
18 -8.0444 2.00000
19 -8.0407 2.00000
20 -8.0309 2.00000
21 -8.0268 2.00000
22 -6.1269 2.02928
23 -6.1224 2.03105
24 -6.0568 2.06010
25 -5.9575 2.03769
26 -5.8949 1.87012
27 -5.8776 1.79095
28 -5.8569 1.67635
29 -5.8532 1.65358
30 -5.8525 1.64936
31 -5.8485 1.62393
32 -5.8445 1.59812
33 -5.8401 1.56882
34 -5.8300 1.49826
35 -5.8278 1.48203
36 -5.8214 1.43500
37 -5.8162 1.39574
38 -5.8131 1.37146
39 -5.8110 1.35548
40 -5.7970 1.24332
41 -5.7946 1.22348
42 -5.7847 1.14122
43 -5.7734 1.04612
44 -5.7711 1.02683
45 -5.7630 0.95802
46 -5.7605 0.93704
47 -5.7497 0.84611
48 -5.7461 0.81634
49 -5.7393 0.76048
50 -5.7282 0.67097
51 -5.7191 0.59964
52 -5.7118 0.54518
53 -5.7073 0.51204
54 -5.7034 0.48414
55 -5.6977 0.44404
56 -5.6941 0.41995
57 -5.6901 0.39317
58 -5.6872 0.37431
59 -5.6801 0.32987
60 -5.6764 0.30815
61 -5.6684 0.26246
62 -5.6607 0.22141
63 -5.6537 0.18637
64 -5.6513 0.17504
65 -5.6066 0.01658
66 -5.5355 -0.06961
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.001 0.000 0.000
27.888 38.928 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.206
0.001 0.001 8.207 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.208 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.026 0.006 0.009 0.004 0.001 -0.001
0.190 0.025 0.009 -0.007 -0.005 0.001 -0.000 -0.000
-0.026 0.009 0.476 -0.022 -0.032 0.029 -0.001 -0.001
0.006 -0.007 -0.022 0.437 0.009 -0.001 0.028 -0.000
0.009 -0.005 -0.032 0.009 0.513 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.028 -0.000 -0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.65417 -259.51813 -79.47552 -100.08484 -41.86984 -68.04472
Hartree 747.28004 729.33434 804.96220 -59.25597 -21.74360 -55.87565
E(xc) -296.60647 -296.61281 -295.88454 -0.51594 -0.02714 0.10493
Local -1387.91317 -1334.69018 -1606.23039 158.40608 66.90714 116.38461
n-local -20.21473 -15.73023 -20.00699 3.66000 -0.51146 -4.07067
augment 11.56502 11.54950 11.47348 0.04303 0.08270 0.24228
Kinetic 1164.29433 1147.87507 1166.89762 -2.03472 -2.24025 10.70519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3428574 -11.8861453 -12.3578539 0.2176362 0.5975343 -0.5540235
in kB -3.6713675 -3.8472146 -3.9998936 0.0704428 0.1934052 -0.1793220
external PRESSURE = -3.8394919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.267E+01 -.389E+00 0.757E+01 -.269E+01 0.230E+00 -.764E+01 0.169E-01 0.227E+00 0.107E+00 -.543E-03 -.241E-02 0.378E-02
-.161E+02 -.110E+02 0.807E+02 0.144E+02 0.960E+01 -.748E+02 0.174E+01 0.154E+01 -.566E+01 -.363E-02 0.718E-03 0.335E-02
-.767E+01 0.325E+02 0.531E+00 0.844E+01 -.356E+02 -.280E+00 -.920E+00 0.334E+01 -.249E+00 0.140E-02 0.923E-03 -.419E-03
0.173E+02 -.177E+02 0.118E+02 -.274E+02 0.307E+02 -.178E+02 0.102E+02 -.130E+02 0.602E+01 -.319E-02 0.814E-04 0.151E-03
-.638E+00 -.646E+01 0.926E+01 0.331E+00 0.632E+01 -.100E+02 0.475E+00 0.203E+00 0.118E+01 -.179E-02 0.149E-02 -.311E-03
0.144E+02 0.584E+01 0.142E+02 -.206E+02 -.900E+01 -.294E+02 0.626E+01 0.325E+01 0.155E+02 -.191E-02 -.554E-03 0.259E-03
0.139E+02 -.178E+02 0.187E+02 -.249E+02 0.268E+02 -.289E+02 0.110E+02 -.905E+01 0.101E+02 0.231E-02 0.110E-02 -.115E-03
0.399E+01 0.445E+01 0.253E+02 -.355E+01 -.975E+01 -.406E+02 -.475E+00 0.557E+01 0.162E+02 -.326E-02 -.524E-03 0.231E-03
-.206E+02 0.715E+01 -.959E+00 0.359E+02 -.101E+02 -.809E+01 -.151E+02 0.291E+01 0.895E+01 0.476E-02 -.396E-02 -.417E-03
0.194E+02 0.167E+02 -.596E+02 -.209E+02 -.182E+02 0.649E+02 0.166E+01 0.164E+01 -.540E+01 -.243E-02 0.182E-02 -.249E-03
-.189E+02 -.419E+01 0.113E+02 0.195E+02 0.360E+01 -.114E+02 -.886E+00 0.710E+00 0.213E+00 0.135E-02 -.355E-02 0.317E-03
-.740E+01 0.314E+02 -.150E+02 0.773E+01 -.318E+02 0.149E+02 -.378E+00 0.667E+00 -.643E-02 0.502E-02 0.166E-02 -.119E-02
0.779E+01 -.678E+01 -.256E+00 -.856E+01 0.744E+01 0.118E+01 0.857E+00 -.766E+00 -.105E+01 0.494E-02 -.304E-02 -.793E-02
0.103E+01 -.170E+02 -.149E+02 -.103E+01 0.170E+02 0.144E+02 0.293E-01 -.564E-01 0.559E+00 -.199E-02 0.658E-03 -.310E-02
0.320E+02 -.478E+01 -.217E+02 -.367E+02 0.569E+01 0.245E+02 0.451E+01 -.895E+00 -.269E+01 0.140E-02 -.114E-02 -.429E-04
-.110E+01 -.212E+01 -.624E+00 0.108E+01 0.205E+01 0.646E+00 0.118E-02 0.232E-01 -.362E-02 0.765E-03 0.155E-02 -.821E-03
0.195E+01 0.235E+01 -.530E+00 -.201E+01 -.238E+01 0.535E+00 0.451E-02 0.640E-02 0.241E-01 -.102E-04 -.554E-03 0.290E-04
0.189E+01 -.197E+01 -.347E+01 -.192E+01 0.173E+01 0.323E+01 0.169E-01 -.233E-01 -.468E-01 -.277E-03 0.219E-03 -.185E-03
0.138E+02 -.203E+02 -.316E+01 -.170E+02 0.257E+02 0.484E+01 0.250E+01 -.432E+01 -.123E+01 0.492E-03 -.237E-03 -.223E-03
0.811E+00 -.616E+01 -.410E+01 -.706E+00 0.595E+01 0.391E+01 -.796E-01 0.769E-01 -.588E-01 0.113E-02 -.149E-02 -.626E-03
-.126E+01 -.419E+01 -.239E+01 0.126E+01 0.415E+01 0.239E+01 -.165E-01 0.114E-01 -.119E-01 0.635E-03 -.523E-03 -.169E-03
0.237E+01 -.120E+02 -.334E+02 -.246E+01 0.133E+02 0.370E+02 0.822E-01 -.155E+01 -.451E+01 -.777E-03 -.608E-03 -.942E-03
-.548E+01 0.302E+01 0.748E+01 0.875E+01 -.814E+01 -.916E+01 -.242E+01 0.370E+01 0.125E+01 0.375E-03 -.329E-03 -.543E-04
0.649E+01 0.143E+01 -.134E+01 -.628E+01 -.141E+01 0.133E+01 -.314E-01 -.106E-01 -.202E-01 -.179E-03 -.101E-03 -.855E-03
-.238E+02 0.190E+02 -.220E+02 0.271E+02 -.219E+02 0.252E+02 -.321E+01 0.286E+01 -.313E+01 0.165E-02 -.994E-03 0.970E-03
-.130E+02 -.641E+01 -.365E+02 0.148E+02 0.719E+01 0.407E+02 -.194E+01 -.785E+00 -.465E+01 0.253E-03 0.282E-03 0.186E-02
0.133E+02 -.970E+00 0.655E+01 -.165E+02 0.112E+01 -.607E+01 0.389E+01 -.101E+00 -.136E+00 0.715E-03 -.503E-03 0.272E-03
0.969E+00 -.162E+00 0.215E+01 -.950E+00 0.107E+00 -.210E+01 0.230E-02 -.329E-02 0.673E-02 0.688E-03 0.835E-03 -.680E-04
0.158E+01 -.541E+00 0.190E+01 -.157E+01 0.560E+00 -.189E+01 0.414E-02 0.146E-01 0.122E-01 0.446E-03 -.520E-03 0.636E-04
-.150E+01 -.316E+01 -.191E+01 0.138E+01 0.289E+01 0.180E+01 0.124E-01 -.131E-01 -.486E-01 -.903E-03 -.252E-03 -.941E-05
0.292E+01 0.875E-01 -.909E+00 -.282E+01 -.278E-01 0.884E+00 0.333E-01 0.176E-01 -.153E-01 -.778E-03 -.327E-03 0.391E-04
-.362E+01 -.751E+00 0.309E+01 0.367E+01 0.501E+00 -.282E+01 -.114E-01 -.228E-01 0.297E-01 0.187E-03 0.395E-03 0.354E-03
-.192E+00 0.657E+00 0.295E+01 0.244E+00 -.649E+00 -.295E+01 -.692E-02 0.117E-01 0.222E-01 -.893E-03 -.301E-03 0.903E-04
0.139E+01 -.260E+01 -.997E+00 -.139E+01 0.259E+01 0.996E+00 -.745E-03 -.422E-02 -.799E-02 -.813E-03 0.996E-04 0.801E-04
-.235E+01 -.298E+01 0.114E+01 0.215E+01 0.322E+01 -.137E+01 -.278E-01 0.137E-01 -.629E-01 0.246E-03 -.146E-03 0.237E-03
-.733E+01 -.405E+01 -.151E+02 0.759E+01 0.398E+01 0.164E+02 -.499E+00 -.177E+00 -.157E+01 0.378E-03 -.775E-03 -.766E-03
-.186E+02 0.360E+00 0.172E+02 0.212E+02 -.611E+00 -.188E+02 -.317E+01 0.296E+00 0.180E+01 0.242E-03 -.613E-03 0.515E-03
-.215E+02 0.293E+02 -.124E+02 0.244E+02 -.331E+02 0.142E+02 -.300E+01 0.387E+01 -.183E+01 -.137E-02 0.456E-03 -.146E-03
-----------------------------------------------------------------------------------------------
-.110E+02 -.156E+00 -.295E+02 -.142E-13 0.000E+00 -.320E-13 0.110E+02 0.167E+00 0.296E+02 0.465E-02 -.112E-01 -.604E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.003336 0.065421 0.042423
20.34535 2.93216 6.67998 0.013468 0.133097 0.306221
8.57345 2.34585 10.77818 -0.147139 0.306915 0.000857
21.91882 7.82629 1.22539 0.062106 -0.058340 0.031815
3.11310 15.27094 7.88520 0.165641 0.058928 0.418865
3.24247 11.96526 10.37369 0.125436 0.089214 0.335848
15.08746 11.73409 9.24240 -0.062905 -0.003651 -0.075205
0.64225 9.84219 5.65359 -0.044577 0.264404 0.897644
11.64431 4.83498 3.10403 0.175715 -0.011448 -0.102227
19.89334 2.61989 8.33690 0.132747 0.174610 -0.184565
16.81209 5.02630 12.36838 -0.242134 0.111799 0.166703
14.80788 2.52286 0.40937 -0.046522 0.263828 -0.058430
8.82427 7.91814 13.04136 0.091405 -0.104140 -0.134364
8.32376 10.24701 17.33737 0.026261 0.022690 0.043538
10.68485 5.02485 3.67994 -0.164220 0.014916 0.063445
10.04363 13.97578 1.06105 -0.023769 -0.050877 0.017227
6.06636 3.79472 2.14377 -0.057063 -0.019057 0.028917
3.67645 2.82093 10.68260 -0.019818 -0.254602 -0.285421
7.86493 4.63151 10.79046 -0.747848 1.129397 0.439428
14.36716 5.75807 14.57011 0.026156 -0.136448 -0.254054
16.70928 9.51536 14.69298 -0.015947 -0.024420 -0.008147
0.62285 10.22640 6.76729 -0.002994 -0.292100 -0.879518
8.22616 4.01419 10.61813 0.851609 -1.414566 -0.423711
5.10932 7.65725 13.60437 0.182979 0.010507 -0.031218
15.77603 11.12388 9.91259 0.087379 0.041035 0.007269
3.68253 12.14740 11.42738 -0.187168 -0.007417 -0.441555
11.89793 7.27352 11.85021 0.774756 0.047586 0.338778
15.08430 15.06683 6.76458 0.021877 -0.057233 0.050659
17.91682 8.91760 6.54313 0.016044 0.032585 0.024640
-0.58734 6.24781 8.95378 -0.112755 -0.292327 -0.154760
0.30823 9.59313 12.00473 0.130441 0.076904 -0.041104
6.75060 13.60011 8.54326 0.036994 -0.272386 0.301908
2.32500 2.16333 3.48024 0.043654 0.019615 0.024999
2.27019 12.67002 0.63424 -0.005020 -0.009203 -0.008913
8.19134 11.43699 10.49022 -0.229119 0.253579 -0.295333
12.32150 7.36564 12.83238 -0.232915 -0.244833 -0.276884
12.66037 7.21403 11.46275 -0.559426 0.044663 0.181459
0.57592 6.97892 1.62677 -0.066666 0.091354 -0.067231
-----------------------------------------------------------------------------------
total drift: 0.019566 -0.000337 0.006929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.1517539294 eV
energy without entropy= -53.7287064178 energy(sigma->0) = -54.67740476
d Force = 0.4046309E+00[ 0.988E-02, 0.799E+00] d Energy = 0.3832775E+00 0.214E-01
d Force =-0.3408193E+01[-0.387E+01,-0.295E+01] d Ewald =-0.3583904E+01 0.176E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.480E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.6044
eigenvalue spectrum of G is132.2940 47.7000 47.7000 21.1262 7.1584 7.1584 6.2308 3.8053 0.8445 0.8445
0.4787 0.4787 1.4585 0.8940 0.8940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5932565E+00 (-0.2243597E+02)
number of electron 88.0000053 magnetization
augmentation part 1.8983638 magnetization
free energy = -0.545585022290E+02 energy without entropy= -0.531477605616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1709147E+02 (-0.5370014E+01)
number of electron 87.9999982 magnetization
augmentation part 0.6449429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0629
0.0629
free energy = -0.716499752721E+02 energy without entropy= -0.715348954547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6705789E+01 (-0.3103979E+01)
number of electron 88.0000099 magnetization
augmentation part 3.2500919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0898
0.1222 0.0574
free energy = -0.649441867317E+02 energy without entropy= -0.648033783857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6229092E+01 (-0.3719120E+01)
number of electron 88.0000054 magnetization
augmentation part 2.1299661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0861
0.1031 0.1031 0.0522
free energy = -0.587150950814E+02 energy without entropy= -0.580514108773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7233377E-02 (-0.6302459E+00)
number of electron 88.0000000 magnetization
augmentation part 0.8421811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.1856 0.0996 0.0530 0.0292
free energy = -0.587223284582E+02 energy without entropy= -0.580108717346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1744127E+01 (-0.4498213E+00)
number of electron 88.0000055 magnetization
augmentation part 1.9911239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.2010 0.1121 0.0490 0.0391 0.0213
free energy = -0.569782018826E+02 energy without entropy= -0.562829199757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6181071E+00 (-0.5689184E+00)
number of electron 88.0000061 magnetization
augmentation part 1.9817502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0949
0.2449 0.1530 0.0634 0.0634 0.0224 0.0224
free energy = -0.563600947538E+02 energy without entropy= -0.554328659866E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7935674E-01 (-0.4623874E+00)
number of electron 88.0000039 magnetization
augmentation part 2.4942918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0955
0.2313 0.2313 0.0730 0.0578 0.0338 0.0205 0.0205
free energy = -0.562807380132E+02 energy without entropy= -0.558492391246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6357791E+00 (-0.2585124E+00)
number of electron 88.0000062 magnetization
augmentation part 2.1772090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0985
0.2630 0.2630 0.0923 0.0514 0.0514 0.0263 0.0204 0.0204
free energy = -0.556449589490E+02 energy without entropy= -0.547186271953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.8469312E-01 (-0.1697040E+00)
number of electron 88.0000055 magnetization
augmentation part 1.9772592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1123
0.3461 0.3461 0.0974 0.0571 0.0571 0.0405 0.0261 0.0203 0.0203
free energy = -0.555602658272E+02 energy without entropy= -0.545037671778E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2600286E+00 (-0.1667434E+00)
number of electron 88.0000039 magnetization
augmentation part 1.5739566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1104
0.3689 0.3689 0.0845 0.0845 0.0491 0.0491 0.0365 0.0204 0.0204 0.0212
free energy = -0.553002372513E+02 energy without entropy= -0.540305062046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2534674E+00 (-0.8475969E-01)
number of electron 88.0000047 magnetization
augmentation part 1.9004337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1203
0.4195 0.4195 0.1178 0.1178 0.0560 0.0560 0.0430 0.0301 0.0204 0.0204
0.0221
free energy = -0.550467698756E+02 energy without entropy= -0.536716923420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1480227E+00 (-0.1556941E+00)
number of electron 88.0000033 magnetization
augmentation part 1.2925018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1343
0.4722 0.4722 0.2345 0.1322 0.0584 0.0584 0.0583 0.0362 0.0275 0.0204
0.0204 0.0207
free energy = -0.551947925719E+02 energy without entropy= -0.538237574495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 14) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.2233416E+00 (-0.2841279E+00)
number of electron 88.0000041 magnetization
augmentation part 1.4695139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.4529 0.4529 0.4076 0.1112 0.1112 0.0558 0.0558 0.0485 0.0357 0.0276
0.0204 0.0204 0.0209
free energy = -0.554181341608E+02 energy without entropy= -0.541618367716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7044388E-01 (-0.2439365E+00)
number of electron 88.0000044 magnetization
augmentation part 1.6838888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1330
0.4627 0.4101 0.4101 0.1191 0.1191 0.0597 0.0563 0.0563 0.0439 0.0354
0.0204 0.0204 0.0275 0.0208
free energy = -0.553476902832E+02 energy without entropy= -0.539705176611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2220764E+00 (-0.8829393E-01)
number of electron 88.0000049 magnetization
augmentation part 1.7857473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1266
0.4698 0.3922 0.3922 0.1086 0.1086 0.0975 0.0575 0.0575 0.0528 0.0388
0.0342 0.0204 0.0204 0.0275 0.0208
free energy = -0.551256138954E+02 energy without entropy= -0.537547358691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2149369E-01 (-0.3545328E-01)
number of electron 88.0000050 magnetization
augmentation part 1.8246347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.4083 0.3396 0.3396 0.2468 0.2468 0.1246 0.0741 0.0556 0.0556 0.0486
0.0369 0.0351 0.0204 0.0204 0.0275 0.0208
free energy = -0.551041202102E+02 energy without entropy= -0.537111115272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1112119E-02 (-0.5018136E-01)
number of electron 88.0000052 magnetization
augmentation part 1.9730762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1356
0.4261 0.4261 0.3418 0.3418 0.1849 0.1267 0.0822 0.0567 0.0567 0.0508
0.0508 0.0368 0.0349 0.0204 0.0204 0.0275 0.0208
free energy = -0.551030080912E+02 energy without entropy= -0.537858378401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1010101E-01 (-0.3442751E-01)
number of electron 88.0000052 magnetization
augmentation part 1.9156593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1455
0.5246 0.5246 0.3163 0.3163 0.1894 0.1894 0.1120 0.0809 0.0560 0.0560
0.0496 0.0425 0.0204 0.0204 0.0367 0.0348 0.0275 0.0208
free energy = -0.551131091051E+02 energy without entropy= -0.537851268223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1505593E-01 (-0.2275160E-01)
number of electron 88.0000052 magnetization
augmentation part 1.9746794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1628
0.7050 0.7050 0.3116 0.3116 0.2154 0.2154 0.1089 0.0987 0.0623 0.0556
0.0556 0.0491 0.0204 0.0204 0.0208 0.0275 0.0348 0.0375 0.0375
free energy = -0.551281650371E+02 energy without entropy= -0.537697885847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4695878E-02 (-0.2290421E-01)
number of electron 88.0000050 magnetization
augmentation part 1.8753762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1858
0.9236 0.9236 0.3250 0.3250 0.2387 0.2387 0.1264 0.1264 0.0739 0.0556
0.0556 0.0580 0.0475 0.0204 0.0204 0.0208 0.0275 0.0349 0.0374 0.0374
free energy = -0.551328609155E+02 energy without entropy= -0.537570598997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 22) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1313009E-01 (-0.1826354E-01)
number of electron 88.0000048 magnetization
augmentation part 1.8248525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1996
1.0815 1.0815 0.3239 0.3239 0.2661 0.2661 0.1352 0.1352 0.0909 0.0739
0.0557 0.0557 0.0557 0.0204 0.0204 0.0479 0.0208 0.0275 0.0349 0.0374
0.0374
free energy = -0.551197308226E+02 energy without entropy= -0.536779449594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1428403E-02 (-0.1646240E-01)
number of electron 88.0000050 magnetization
augmentation part 1.9029398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2047
1.1505 1.1505 0.3237 0.3237 0.2965 0.2965 0.1696 0.1191 0.1191 0.0747
0.0691 0.0558 0.0558 0.0204 0.0204 0.0534 0.0478 0.0208 0.0275 0.0349
0.0374 0.0374
free energy = -0.551183024194E+02 energy without entropy= -0.537397591132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3490917E-02 (-0.8618313E-02)
number of electron 88.0000049 magnetization
augmentation part 1.8553017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
1.1521 1.1521 0.3727 0.3727 0.3209 0.3209 0.1814 0.1398 0.1181 0.1055
0.0703 0.0620 0.0557 0.0557 0.0204 0.0204 0.0208 0.0507 0.0481 0.0275
0.0349 0.0374 0.0374
free energy = -0.551217933364E+02 energy without entropy= -0.536675971973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3099470E-02 (-0.5253739E-02)
number of electron 88.0000049 magnetization
augmentation part 1.8750411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2086
1.1596 1.1596 0.4080 0.4080 0.3208 0.3208 0.1802 0.1802 0.1215 0.1215
0.0839 0.0754 0.0557 0.0557 0.0589 0.0204 0.0204 0.0208 0.0507 0.0478
0.0275 0.0349 0.0374 0.0374
free energy = -0.551186938664E+02 energy without entropy= -0.537018421585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2718082E-03 (-0.4775260E-02)
number of electron 88.0000050 magnetization
augmentation part 1.9033093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2189
1.2077 1.2077 0.5004 0.5004 0.3216 0.3216 0.2270 0.2270 0.1294 0.1294
0.0992 0.0693 0.0693 0.0557 0.0557 0.0204 0.0204 0.0208 0.0549 0.0502
0.0479 0.0275 0.0349 0.0374 0.0374
free energy = -0.551184220582E+02 energy without entropy= -0.537004886252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1419979E-02 (-0.3347935E-02)
number of electron 88.0000049 magnetization
augmentation part 1.8679260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2313
1.4659 1.1261 0.6148 0.6148 0.3221 0.3221 0.2400 0.2400 0.1527 0.1152
0.1152 0.0876 0.0722 0.0636 0.0557 0.0557 0.0204 0.0204 0.0208 0.0275
0.0538 0.0505 0.0477 0.0349 0.0374 0.0374
free energy = -0.551198420376E+02 energy without entropy= -0.536957581602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2607910E-02 (-0.3359085E-02)
number of electron 88.0000048 magnetization
augmentation part 1.8447763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
1.5892 1.0945 0.6744 0.6744 0.3228 0.3228 0.2469 0.2469 0.1624 0.1191
0.1191 0.0935 0.0674 0.0674 0.0557 0.0557 0.0204 0.0204 0.0208 0.0275
0.0349 0.0374 0.0374 0.0572 0.0551 0.0479 0.0492
free energy = -0.551224499476E+02 energy without entropy= -0.536688368767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 29) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3715293E-02 (-0.1339189E-02)
number of electron 88.0000049 magnetization
augmentation part 1.8469064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
1.5800 1.1007 0.7098 0.7098 0.3236 0.3236 0.2555 0.2555 0.1483 0.1329
0.1230 0.1230 0.0913 0.0706 0.0706 0.0557 0.0557 0.0204 0.0204 0.0208
0.0275 0.0349 0.0374 0.0374 0.0573 0.0477 0.0515 0.0507
free energy = -0.551187346549E+02 energy without entropy= -0.536670779057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4269017E-03 (-0.7406522E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8732192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2457
1.6252 1.0868 0.8533 0.8533 0.3237 0.3237 0.3014 0.3014 0.1982 0.1982
0.1228 0.1228 0.0937 0.0717 0.0717 0.0204 0.0204 0.0208 0.0557 0.0557
0.0631 0.0275 0.0349 0.0374 0.0374 0.0556 0.0477 0.0513 0.0496
free energy = -0.551183077532E+02 energy without entropy= -0.536800189765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1176913E-02 (-0.9971496E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8838068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2551
1.6947 1.0570 0.9686 0.9686 0.3232 0.3232 0.3515 0.3515 0.2094 0.2094
0.1450 0.1212 0.1212 0.0930 0.0707 0.0707 0.0557 0.0557 0.0204 0.0204
0.0208 0.0275 0.0608 0.0349 0.0374 0.0374 0.0556 0.0477 0.0502 0.0502
free energy = -0.551194846666E+02 energy without entropy= -0.537013673408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7845318E-04 (-0.5215553E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8950036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2627
1.8125 1.0425 1.0425 1.0126 0.4130 0.4130 0.3232 0.3232 0.2302 0.2302
0.1575 0.1220 0.1220 0.0943 0.0900 0.0706 0.0706 0.0204 0.0204 0.0208
0.0557 0.0557 0.0275 0.0349 0.0374 0.0374 0.0604 0.0555 0.0477 0.0502
0.0502
free energy = -0.551195631198E+02 energy without entropy= -0.537112655719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8279321E-03 (-0.6830721E-03)
number of electron 88.0000051 magnetization
augmentation part 1.8997306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
2.0787 1.0626 1.0626 0.9653 0.5247 0.5247 0.3233 0.3233 0.2402 0.2402
0.1666 0.1370 0.1219 0.1219 0.0929 0.0204 0.0204 0.0208 0.0716 0.0716
0.0275 0.0557 0.0557 0.0647 0.0349 0.0374 0.0374 0.0589 0.0555 0.0477
0.0501 0.0501
free energy = -0.551187351876E+02 energy without entropy= -0.537044309346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1852914E-02 (-0.1074258E-02)
number of electron 88.0000050 magnetization
augmentation part 1.8834317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2751
2.2550 1.0231 1.0231 0.8866 0.6113 0.6113 0.3232 0.3232 0.2398 0.2398
0.1745 0.1570 0.1213 0.1213 0.0960 0.0926 0.0707 0.0707 0.0204 0.0204
0.0208 0.0557 0.0557 0.0275 0.0349 0.0374 0.0374 0.0642 0.0591 0.0553
0.0477 0.0502 0.0502
free energy = -0.551205881015E+02 energy without entropy= -0.536873685031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8916744E-03 (-0.5997291E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8862527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2775
2.3556 1.0160 1.0160 0.8417 0.8417 0.5126 0.3232 0.3232 0.2401 0.2279
0.2279 0.1768 0.1215 0.1215 0.1092 0.1092 0.0929 0.0204 0.0204 0.0710
0.0710 0.0208 0.0557 0.0557 0.0275 0.0349 0.0374 0.0374 0.0630 0.0588
0.0554 0.0477 0.0501 0.0501
free energy = -0.551196964271E+02 energy without entropy= -0.536902045940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6500023E-03 (-0.5033602E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8989510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
2.3574 1.0277 1.0277 0.8410 0.8410 0.5032 0.3232 0.3232 0.2338 0.2269
0.2269 0.1805 0.1201 0.1201 0.1103 0.1103 0.0931 0.0204 0.0204 0.0208
0.0710 0.0710 0.0275 0.0557 0.0557 0.0629 0.0349 0.0374 0.0374 0.0590
0.0554 0.0477 0.0501 0.0501 0.0445
free energy = -0.551190464248E+02 energy without entropy= -0.537005754296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8593535E-03 (-0.1317571E-03)
number of electron 88.0000051 magnetization
augmentation part 1.9013578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
2.3573 1.0294 1.0294 0.8421 0.8421 0.5018 0.3232 0.3232 0.2265 0.2265
0.2288 0.1821 0.1195 0.1195 0.1096 0.1096 0.0931 0.0710 0.0710 0.0204
0.0204 0.0208 0.0557 0.0557 0.0275 0.0349 0.0374 0.0374 0.0629 0.0589
0.0554 0.0477 0.0501 0.0501 0.0388 0.0388
free energy = -0.551199057783E+02 energy without entropy= -0.537021220223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2177770E-03 (-0.1267473E-03)
number of electron 88.0000051 magnetization
augmentation part 1.9023364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2786
2.3473 0.9761 0.9761 0.9009 0.9009 0.5332 0.3763 0.3763 0.3233 0.3233
0.2499 0.2291 0.2291 0.1681 0.1314 0.1227 0.1227 0.0969 0.0926 0.0204
0.0204 0.0208 0.0709 0.0709 0.0275 0.0557 0.0557 0.0349 0.0374 0.0374
0.0630 0.0589 0.0477 0.0502 0.0502 0.0553 0.0553
free energy = -0.551201235553E+02 energy without entropy= -0.537006282549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 39) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2291058E-03 (-0.1273875E-03)
number of electron 88.0000050 magnetization
augmentation part 1.8940835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
2.4173 1.1692 1.1692 0.8984 0.8984 0.7188 0.6953 0.6953 0.3232 0.3232
0.2973 0.2973 0.2294 0.2294 0.1659 0.1344 0.1228 0.1228 0.0963 0.0924
0.0204 0.0204 0.0208 0.0709 0.0709 0.0275 0.0557 0.0557 0.0349 0.0374
0.0374 0.0630 0.0477 0.0589 0.0502 0.0502 0.0554 0.0554
free energy = -0.551203526611E+02 energy without entropy= -0.536945816375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1391768E-03 (-0.1424574E-03)
number of electron 88.0000051 magnetization
augmentation part 1.9092863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
2.3671 1.6833 1.6833 0.8993 0.8317 0.8317 0.5305 0.5305 0.3232 0.3232
0.3741 0.3741 0.2527 0.2312 0.2312 0.1655 0.1344 0.1228 0.1228 0.0963
0.0924 0.0204 0.0204 0.0208 0.0709 0.0709 0.0275 0.0557 0.0557 0.0349
0.0374 0.0374 0.0630 0.0477 0.0589 0.0502 0.0502 0.0554 0.0554
free energy = -0.551202134843E+02 energy without entropy= -0.537002370793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 41) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3230969E-03 (-0.8297135E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9088494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3444
2.3753 1.7631 1.7631 0.9244 0.8292 0.8292 0.5262 0.5262 0.4933 0.4933
0.3232 0.3232 0.2904 0.2904 0.2302 0.2302 0.1657 0.1343 0.1228 0.1228
0.0963 0.0924 0.0204 0.0204 0.0208 0.0709 0.0709 0.0275 0.0557 0.0557
0.0349 0.0374 0.0374 0.0630 0.0477 0.0589 0.0502 0.0502 0.0554 0.0554
free energy = -0.551205365812E+02 energy without entropy= -0.537007373450E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 42) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1235667E-03 (-0.7035456E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9066240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
2.4137 1.7988 1.1207 1.1207 0.9258 0.9258 0.7891 0.7891 0.4998 0.4998
0.3232 0.3232 0.3852 0.3208 0.2836 0.2303 0.2303 0.1657 0.1343 0.1228
0.1228 0.0963 0.0924 0.0204 0.0204 0.0208 0.0709 0.0709 0.0275 0.0557
0.0557 0.0349 0.0374 0.0374 0.0630 0.0477 0.0589 0.0502 0.0502 0.0554
0.0554
free energy = -0.551206601479E+02 energy without entropy= -0.537008218962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 43) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1224701E-03 (-0.7234556E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9077141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3617
2.5632 1.7744 1.1325 1.0807 1.0807 0.9072 0.7687 0.7687 0.5018 0.5018
0.4619 0.3232 0.3232 0.3388 0.3388 0.2975 0.2304 0.2304 0.1657 0.1343
0.1228 0.1228 0.0963 0.0924 0.0204 0.0204 0.0208 0.0275 0.0709 0.0709
0.0557 0.0557 0.0349 0.0374 0.0374 0.0630 0.0477 0.0502 0.0502 0.0589
0.0554 0.0554
free energy = -0.551207826179E+02 energy without entropy= -0.537022177303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 44) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.9976627E-04 (-0.6268988E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9118292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.5971 1.7823 1.3064 1.1064 1.1064 0.8891 0.7628 0.7628 0.4895 0.4895
0.3232 0.3232 0.4461 0.4139 0.4139 0.2906 0.2906 0.2303 0.2303 0.1657
0.1343 0.1228 0.1228 0.0963 0.0924 0.0204 0.0204 0.0208 0.0275 0.0709
0.0709 0.0557 0.0557 0.0349 0.0374 0.0374 0.0630 0.0477 0.0502 0.0502
0.0589 0.0554 0.0554
free energy = -0.551208823842E+02 energy without entropy= -0.537049229634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 45) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5712196E-04 (-0.5157192E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9089702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
2.7673 2.2255 1.1551 1.1551 0.8798 0.8798 0.7862 0.7862 0.6876 0.6876
0.5151 0.5151 0.3232 0.3232 0.4059 0.4059 0.2948 0.2948 0.2303 0.2303
0.1657 0.1343 0.1228 0.1228 0.0963 0.0924 0.0204 0.0204 0.0208 0.0275
0.0709 0.0709 0.0557 0.0557 0.0349 0.0374 0.0374 0.0630 0.0477 0.0502
0.0502 0.0589 0.0554 0.0554
free energy = -0.551209395062E+02 energy without entropy= -0.537024421310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 46) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9357141E-04 (-0.4642948E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9079272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
2.2945 2.2945 1.3039 1.3039 0.9384 0.9288 0.9288 0.7778 0.7778 0.4855
0.4855 0.4028 0.4028 0.3711 0.2866 0.2085 0.1907 0.1396 0.1040 0.0938
0.0821 0.0821 0.0137 0.0137 0.0266 0.0266 0.0213 0.0213 0.0335 0.0354
0.0372 0.0428 0.0468 0.0628 0.0608 0.0603 0.0517 0.0541 0.0541 0.0558
free energy = -0.551210330776E+02 energy without entropy= -0.537019048847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 47) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5410097E-04 (-0.4177084E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9068647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4216
3.4317 2.2332 1.5018 1.5018 0.9118 0.9118 0.7653 0.7653 0.5741 0.5741
0.4926 0.4926 0.4333 0.4333 0.3379 0.2866 0.2096 0.2039 0.1380 0.1086
0.0946 0.0826 0.0826 0.0132 0.0132 0.0260 0.0260 0.0206 0.0217 0.0328
0.0361 0.0361 0.0445 0.0467 0.0619 0.0609 0.0609 0.0517 0.0541 0.0541
0.0562
free energy = -0.551210871786E+02 energy without entropy= -0.537011573068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 48) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6704488E-04 (-0.3300926E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9077766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4538
4.0165 2.2518 1.6106 1.6106 1.0654 1.0654 0.8123 0.8123 0.6906 0.6906
0.4940 0.4940 0.4187 0.4187 0.4420 0.3340 0.2794 0.2064 0.1468 0.1386
0.0957 0.0946 0.0121 0.0121 0.0762 0.0762 0.0224 0.0224 0.0243 0.0319
0.0319 0.0667 0.0346 0.0362 0.0424 0.0462 0.0629 0.0585 0.0513 0.0542
0.0542 0.0556
free energy = -0.551211542234E+02 energy without entropy= -0.537018020872E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4701678E-04 (-0.2992611E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9080547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4679
4.3324 2.2208 1.7122 1.7122 1.0804 1.0804 0.8141 0.8141 0.7700 0.7700
0.4708 0.4708 0.4666 0.4439 0.4439 0.3349 0.3054 0.3054 0.2074 0.1599
0.1399 0.1002 0.0954 0.0115 0.0241 0.0241 0.0145 0.0190 0.0238 0.0784
0.0784 0.0319 0.0360 0.0360 0.0440 0.0472 0.0626 0.0603 0.0603 0.0507
0.0541 0.0541 0.0560
free energy = -0.551212012402E+02 energy without entropy= -0.537020400024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 50) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2969514E-04 (-0.2714262E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9079739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
4.7684 2.2214 1.9820 1.5255 1.0790 1.0790 0.8521 0.8521 0.7291 0.7291
0.4904 0.4765 0.4765 0.4339 0.4339 0.3209 0.3209 0.3366 0.2213 0.1465
0.1465 0.1169 0.1031 0.1031 0.0945 0.0799 0.0103 0.0135 0.0203 0.0203
0.0590 0.0590 0.0312 0.0316 0.0330 0.0372 0.0372 0.0437 0.0625 0.0511
0.0511 0.0578 0.0547 0.0547
free energy = -0.551212309354E+02 energy without entropy= -0.537018345023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3499875E-04 (-0.2826494E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9078138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
6.2550 2.2533 1.6924 0.9928 0.9928 0.9137 0.6252 0.6252 0.5362 0.5197
0.4161 0.4161 0.3697 0.3697 0.3017 0.2653 0.2103 0.1387 0.1032 0.0940
0.0789 0.0789 0.0700 0.0700 0.0113 0.0144 0.0215 0.0215 0.0215 0.0303
0.0350 0.0366 0.0385 0.0627 0.0623 0.0567 0.0501 0.0516 0.0538 0.0544
free energy = -0.551212659341E+02 energy without entropy= -0.537015551663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 52) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3198661E-04 (-0.2776658E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9074756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
7.3376 2.2923 1.8310 1.8310 0.8701 0.8701 0.6281 0.6281 0.5368 0.5222
0.4267 0.4267 0.3810 0.3810 0.3371 0.2733 0.2733 0.2102 0.1391 0.1005
0.0914 0.0339 0.0339 0.0121 0.0145 0.0145 0.0198 0.0791 0.0698 0.0698
0.0340 0.0340 0.0363 0.0455 0.0615 0.0508 0.0536 0.0536 0.0563 0.0585
0.0585
free energy = -0.551212979207E+02 energy without entropy= -0.537010921286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 53) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2812566E-04 (-0.2526876E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9074658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
7.3437 2.2946 1.7705 1.7705 0.9352 0.9352 0.6260 0.6260 0.5122 0.5122
0.4175 0.4175 0.4003 0.4003 0.3323 0.2666 0.2666 0.2142 0.1440 0.1299
0.0903 0.0903 0.0301 0.0301 0.0746 0.0746 0.0121 0.0157 0.0157 0.0194
0.0238 0.0340 0.0365 0.0442 0.0442 0.0619 0.0604 0.0563 0.0551 0.0512
0.0517 0.0517
free energy = -0.551213260464E+02 energy without entropy= -0.537010127338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1712063E-04 (-0.1736922E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9074221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4787
5.8870 2.2822 1.9522 1.9522 0.9096 0.9096 0.5806 0.5806 0.5307 0.4944
0.4944 0.1980 0.4408 0.3973 0.3973 0.3198 0.3198 0.3312 0.2194 0.1882
0.1366 0.0995 0.0950 0.0096 0.0153 0.0164 0.0164 0.0188 0.0737 0.0737
0.0333 0.0333 0.0355 0.0453 0.0453 0.0663 0.0484 0.0604 0.0515 0.0579
0.0572 0.0531 0.0552
free energy = -0.551213431670E+02 energy without entropy= -0.537009186836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1384823E-04 (-0.1473170E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9073764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
5.9038 2.3792 1.9120 1.9120 0.9356 0.9356 0.5928 0.5928 0.5043 0.5043
0.5227 0.1994 0.1994 0.4105 0.4105 0.3881 0.3228 0.3228 0.3294 0.2204
0.1874 0.1367 0.1049 0.0927 0.0070 0.0152 0.0158 0.0158 0.0183 0.0747
0.0747 0.0321 0.0321 0.0351 0.0536 0.0536 0.0675 0.0617 0.0462 0.0497
0.0497 0.0564 0.0564 0.0543
free energy = -0.551213570152E+02 energy without entropy= -0.537007811979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 56) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1284952E-04 (-0.1329988E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9073552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3963
4.1419 2.4932 1.4114 0.9233 0.6118 0.6118 0.6330 0.6330 0.3295 0.4308
0.4308 0.3185 0.3185 0.3451 0.3027 0.3027 0.1989 0.1989 0.1435 0.0881
0.0881 0.1032 0.0102 0.0169 0.0169 0.0146 0.0512 0.0512 0.0247 0.0781
0.0374 0.0468 0.0468 0.0661 0.0485 0.0604 0.0604 0.0512 0.0562 0.0562
free energy = -0.551213698648E+02 energy without entropy= -0.537007039176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8164067E-05 (-0.1368660E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9071683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
5.7280 2.4786 1.4330 0.7361 0.7361 0.7687 0.7213 0.3347 0.4211 0.4211
0.4277 0.4161 0.4161 0.2910 0.2910 0.3512 0.3123 0.2100 0.1369 0.0816
0.0816 0.0931 0.0931 0.0580 0.0580 0.0102 0.0165 0.0165 0.0146 0.0775
0.0254 0.0325 0.0439 0.0439 0.0495 0.0495 0.0517 0.0558 0.0602 0.0602
0.0607
free energy = -0.551213780288E+02 energy without entropy= -0.537007500580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1699127E-04 (-0.1544500E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9074150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
5.9252 2.4676 1.5077 0.8581 0.8581 0.7049 0.7049 0.2318 0.2318 0.5178
0.3836 0.3836 0.4103 0.4103 0.2847 0.2847 0.3535 0.3125 0.2159 0.1386
0.0323 0.1056 0.0869 0.0869 0.0785 0.0785 0.0110 0.0176 0.0176 0.0149
0.0251 0.0338 0.0390 0.0390 0.0401 0.0618 0.0618 0.0601 0.0490 0.0524
0.0524 0.0558
free energy = -0.551213950201E+02 energy without entropy= -0.537004785487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 59) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1201678E-04 (-0.1141463E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9073165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4420
5.8247 2.5187 1.4936 0.8819 0.8819 0.5389 0.7105 0.7105 0.5532 0.5532
0.4239 0.4239 0.4037 0.4037 0.1679 0.3412 0.3033 0.2167 0.1992 0.1474
0.1474 0.1203 0.1203 0.1135 0.0106 0.0124 0.0149 0.0149 0.0259 0.0392
0.0392 0.0688 0.0688 0.0343 0.0374 0.0604 0.0604 0.0490 0.0536 0.0536
0.0577 0.0517 0.0549
free energy = -0.551214070369E+02 energy without entropy= -0.537003910902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1008845E-04 (-0.1109590E-04)
number of electron 88.0000051 magnetization
augmentation part 1.9072653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
6.0432 2.5452 1.5025 0.7804 0.7804 0.7287 0.7287 0.5178 0.5178 0.6162
0.5786 0.4540 0.4540 0.4014 0.4014 0.3415 0.3049 0.2203 0.2203 0.1900
0.1900 0.0618 0.1485 0.1017 0.1017 0.0104 0.0137 0.0167 0.0167 0.0317
0.0317 0.0297 0.0297 0.0631 0.0631 0.0392 0.0640 0.0640 0.0492 0.0492
0.0608 0.0548 0.0548 0.0556
free energy = -0.551214171253E+02 energy without entropy= -0.537002917038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 61) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.9441697E-05 (-0.9166007E-05)
number of electron 88.0000051 magnetization
augmentation part 1.9072653 magnetization
free energy = -0.551214265670E+02 energy without entropy= -0.537002644341E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0561 2 -94.5071 3 -62.7662 4 -62.0819 5 -62.8819
6 -62.0842 7 -62.0211 8 -62.0114 9 -62.0652 10 -60.2296
11 -79.9969 12 -80.0414 13 -79.8607 14 -79.9421 15 -43.3437
16 -41.7880 17 -41.4765 18 -41.4240 19 -43.3683 20 -41.8969
21 -41.6079 22 -43.1093 23 -43.3031 24 -41.7086 25 -43.2848
26 -42.8957 27 -46.0780 28 -41.6220 29 -41.4354 30 -41.7052
31 -41.4874 32 -41.5680 33 -41.4427 34 -41.5489 35 -41.6189
36 -45.3656 37 -45.7232 38 -43.3044
E-fermi : -5.7609 XC(G=0): -2.0897 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6573 2.00000
2 -20.6414 2.00000
3 -20.6242 2.00000
4 -20.6003 2.00000
5 -16.3253 2.00000
6 -16.3037 2.00000
7 -16.2813 2.00000
8 -16.1547 2.00000
9 -15.9961 2.00000
10 -15.7341 2.00000
11 -15.3745 2.00000
12 -14.8939 2.00000
13 -14.2105 2.00000
14 -12.6954 2.00000
15 -11.4638 2.00000
16 -9.3113 2.00000
17 -8.0684 2.00000
18 -8.0373 2.00000
19 -8.0351 2.00000
20 -8.0258 2.00000
21 -8.0176 2.00000
22 -6.1032 2.03612
23 -6.0991 2.03788
24 -6.0873 2.04319
25 -5.9611 2.05041
26 -5.8768 1.82113
27 -5.8686 1.78101
28 -5.8510 1.68321
29 -5.8451 1.64743
30 -5.8430 1.63406
31 -5.8407 1.61928
32 -5.8384 1.60451
33 -5.8356 1.58550
34 -5.8233 1.50020
35 -5.8201 1.47693
36 -5.8144 1.43492
37 -5.8101 1.40214
38 -5.8064 1.37421
39 -5.8032 1.34916
40 -5.7917 1.25668
41 -5.7895 1.23878
42 -5.7793 1.15467
43 -5.7692 1.06978
44 -5.7647 1.03227
45 -5.7564 0.96159
46 -5.7537 0.93903
47 -5.7418 0.83917
48 -5.7367 0.79672
49 -5.7311 0.75042
50 -5.7233 0.68807
51 -5.7166 0.63490
52 -5.7073 0.56373
53 -5.7036 0.53588
54 -5.6965 0.48521
55 -5.6909 0.44579
56 -5.6875 0.42289
57 -5.6827 0.39099
58 -5.6802 0.37440
59 -5.6713 0.31959
60 -5.6696 0.30922
61 -5.6563 0.23491
62 -5.6482 0.19416
63 -5.6457 0.18202
64 -5.6419 0.16445
65 -5.5784 -0.02703
66 -5.5700 -0.03955
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.000 0.000 0.000
27.887 38.927 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.207 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.208 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.512 0.190 -0.025 0.005 0.010 0.004 0.001 -0.001
0.190 0.025 0.009 -0.008 -0.005 0.001 -0.000 -0.000
-0.025 0.009 0.473 -0.018 -0.030 0.029 -0.001 -0.001
0.005 -0.008 -0.018 0.437 0.008 -0.001 0.027 -0.000
0.010 -0.005 -0.030 0.008 0.516 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.001 -0.001 0.002 0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.27611 -260.99646 -80.79229 -97.04840 -32.85893 -79.66560
Hartree 745.70832 727.55735 805.72095 -59.03863 -16.48196 -62.33774
E(xc) -296.57001 -296.55897 -295.84459 -0.49843 0.00185 0.05311
Local -1387.18328 -1331.53571 -1605.17910 156.72361 53.13272 134.71368
n-local -19.78838 -15.88579 -20.32180 3.74005 -0.56140 -4.14157
augment 11.56577 11.55106 11.47619 0.03976 0.09390 0.24555
Kinetic 1164.33132 1147.45447 1166.76434 -3.49024 -2.69674 10.52696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3060483 -12.5077576 -12.2700049 0.4277284 0.6294423 -0.6056091
in kB -3.6594534 -4.0484133 -3.9714593 0.1384438 0.2037330 -0.1960188
external PRESSURE = -3.8931087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.246E+01 -.321E+00 0.777E+01 -.246E+01 0.174E+00 -.786E+01 0.131E-01 0.201E+00 0.155E+00 -.340E-02 0.170E-02 -.178E-02
-.206E+02 -.102E+02 0.779E+02 0.186E+02 0.880E+01 -.724E+02 0.193E+01 0.153E+01 -.495E+01 0.919E-02 -.504E-02 -.892E-02
-.800E+01 0.308E+02 0.694E+00 0.874E+01 -.333E+02 -.459E+00 -.875E+00 0.289E+01 -.242E+00 -.513E-02 -.205E-02 -.177E-03
0.175E+02 -.177E+02 0.116E+02 -.276E+02 0.307E+02 -.176E+02 0.102E+02 -.130E+02 0.598E+01 0.561E-02 0.189E-02 -.530E-02
-.738E-01 -.714E+01 0.958E+01 -.294E+00 0.715E+01 -.103E+02 0.565E+00 -.234E-01 0.106E+01 0.338E-02 -.442E-02 0.153E-02
0.137E+02 0.696E+01 0.129E+02 -.193E+02 -.110E+02 -.275E+02 0.589E+01 0.432E+01 0.153E+02 -.122E-02 0.512E-02 0.196E-03
0.140E+02 -.175E+02 0.186E+02 -.250E+02 0.264E+02 -.286E+02 0.111E+02 -.893E+01 0.100E+02 -.498E-02 0.272E-02 0.104E-02
0.418E+01 0.485E+01 0.260E+02 -.377E+01 -.103E+02 -.417E+02 -.452E+00 0.564E+01 0.162E+02 0.100E-01 0.498E-02 -.126E-02
-.201E+02 0.676E+01 -.138E+01 0.352E+02 -.963E+01 -.750E+01 -.151E+02 0.290E+01 0.890E+01 -.464E-02 0.391E-03 -.143E-02
0.220E+02 0.168E+02 -.567E+02 -.240E+02 -.184E+02 0.620E+02 0.216E+01 0.179E+01 -.570E+01 0.307E-02 -.795E-02 0.621E-02
-.172E+02 -.398E+01 0.959E+01 0.178E+02 0.342E+01 -.958E+01 -.763E+00 0.660E+00 0.110E+00 0.138E-03 -.156E-02 0.734E-02
-.788E+01 0.307E+02 -.143E+02 0.824E+01 -.312E+02 0.143E+02 -.420E+00 0.863E+00 -.529E-01 -.329E-02 0.204E-02 0.326E-03
0.719E+01 -.594E+01 0.163E+00 -.818E+01 0.664E+01 0.759E+00 0.120E+01 -.810E+00 -.107E+01 -.978E-02 0.329E-02 0.540E-02
0.125E+01 -.171E+02 -.160E+02 -.126E+01 0.171E+02 0.154E+02 0.317E-01 -.224E-01 0.540E+00 -.547E-02 0.121E-02 0.683E-04
0.317E+02 -.476E+01 -.215E+02 -.361E+02 0.561E+01 0.240E+02 0.440E+01 -.867E+00 -.261E+01 -.276E-03 0.235E-04 -.916E-03
-.125E+01 -.216E+01 -.714E+00 0.122E+01 0.208E+01 0.734E+00 0.192E-02 0.229E-01 -.327E-02 -.138E-02 -.617E-03 0.458E-03
0.194E+01 0.234E+01 -.572E+00 -.201E+01 -.237E+01 0.576E+00 0.455E-02 0.634E-02 0.243E-01 -.380E-03 -.801E-04 0.261E-03
0.214E+01 -.169E+01 -.317E+01 -.216E+01 0.152E+01 0.298E+01 0.173E-01 -.160E-01 -.395E-01 0.745E-04 -.187E-02 -.103E-02
0.117E+02 -.199E+02 -.279E+01 -.139E+02 0.246E+02 0.411E+01 0.195E+01 -.422E+01 -.113E+01 -.151E-02 0.123E-02 -.896E-04
0.450E+00 -.630E+01 -.360E+01 -.314E+00 0.599E+01 0.350E+01 -.721E-01 0.653E-01 -.507E-01 -.259E-03 -.599E-03 0.678E-03
-.121E+01 -.412E+01 -.240E+01 0.121E+01 0.409E+01 0.241E+01 -.184E-01 0.104E-01 -.126E-01 0.586E-03 -.274E-03 0.540E-03
0.238E+01 -.123E+02 -.339E+02 -.247E+01 0.138E+02 0.380E+02 0.792E-01 -.163E+01 -.469E+01 0.275E-02 0.270E-02 0.318E-02
-.326E+01 0.451E+01 0.722E+01 0.541E+01 -.893E+01 -.853E+01 -.183E+01 0.371E+01 0.113E+01 -.113E-02 0.104E-02 -.756E-03
0.641E+01 0.157E+01 -.124E+01 -.622E+01 -.155E+01 0.123E+01 -.335E-01 -.105E-01 -.197E-01 -.615E-03 0.893E-03 0.181E-03
-.240E+02 0.186E+02 -.218E+02 0.272E+02 -.213E+02 0.248E+02 -.321E+01 0.277E+01 -.307E+01 0.792E-02 -.666E-02 0.872E-02
-.118E+02 -.856E+01 -.355E+02 0.132E+02 0.942E+01 0.389E+02 -.172E+01 -.102E+01 -.433E+01 -.276E-02 -.987E-03 -.595E-02
0.132E+02 -.121E+00 0.815E+01 -.177E+02 0.121E+00 -.811E+01 0.416E+01 0.753E-01 0.353E+00 -.192E-02 -.574E-03 0.260E-03
0.954E+00 -.907E-01 0.214E+01 -.934E+00 0.371E-01 -.210E+01 0.190E-02 -.368E-02 0.700E-02 -.722E-03 0.146E-02 -.136E-02
0.161E+01 -.613E+00 0.197E+01 -.160E+01 0.630E+00 -.195E+01 0.394E-02 0.148E-01 0.124E-01 0.793E-03 -.274E-03 -.109E-02
-.163E+01 -.347E+01 -.188E+01 0.149E+01 0.315E+01 0.175E+01 0.119E-01 -.224E-01 -.539E-01 0.212E-02 0.670E-03 0.143E-02
0.292E+01 0.273E-01 -.856E+00 -.282E+01 0.273E-01 0.836E+00 0.324E-01 0.171E-01 -.150E-01 0.238E-02 0.153E-02 0.702E-03
-.389E+01 -.705E+00 0.307E+01 0.388E+01 0.498E+00 -.283E+01 -.180E-01 -.175E-01 0.253E-01 -.339E-02 -.138E-03 -.122E-03
-.139E+00 0.627E+00 0.286E+01 0.189E+00 -.618E+00 -.286E+01 -.690E-02 0.117E-01 0.223E-01 0.127E-02 -.827E-03 0.598E-03
0.150E+01 -.264E+01 -.972E+00 -.150E+01 0.263E+01 0.972E+00 -.112E-02 -.393E-02 -.782E-02 0.784E-03 -.290E-03 -.866E-03
-.242E+01 -.299E+01 0.127E+01 0.223E+01 0.319E+01 -.148E+01 -.249E-01 0.955E-02 -.602E-01 -.245E-02 0.142E-03 -.518E-04
-.702E+01 -.440E+01 -.173E+02 0.732E+01 0.455E+01 0.195E+02 -.525E+00 -.286E+00 -.216E+01 -.934E-03 -.406E-03 0.167E-02
-.195E+02 0.205E+00 0.176E+02 0.232E+02 -.476E+00 -.198E+02 -.335E+01 0.246E+00 0.194E+01 -.666E-03 -.876E-03 0.165E-03
-.215E+02 0.294E+02 -.124E+02 0.244E+02 -.332E+02 0.141E+02 -.301E+01 0.388E+01 -.182E+01 0.904E-03 0.787E-03 -.127E-02
-----------------------------------------------------------------------------------------------
-.123E+02 -.725E+00 -.298E+02 0.355E-14 0.000E+00 -.178E-14 0.123E+02 0.731E+00 0.298E+02 -.532E-02 -.170E-02 0.859E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.003334 0.056403 0.058829
20.38621 2.97305 6.71169 -0.064861 0.134217 0.522284
8.60908 2.31122 10.78727 -0.145514 0.310741 -0.007879
21.91883 7.82659 1.22742 0.054880 -0.048115 0.025823
3.15714 15.14832 7.84381 0.200840 -0.018735 0.383907
3.29280 11.91885 10.40081 0.323910 0.253757 0.820271
15.08141 11.72491 9.24747 0.035124 -0.084056 0.014857
0.64758 9.86424 5.66757 -0.036350 0.161984 0.594037
11.64800 4.83473 3.10439 -0.029557 0.028894 0.021516
19.82822 2.66374 8.35186 0.217409 0.225660 -0.379306
16.88319 5.02329 12.30632 -0.193395 0.095102 0.126118
14.79791 2.52480 0.42278 -0.060151 0.332091 -0.072226
8.83299 7.91382 13.06502 0.194992 -0.112557 -0.142908
8.24131 10.28134 17.23562 0.015359 0.025935 0.038912
10.67903 5.02537 3.68309 0.043336 -0.026270 -0.061763
10.04577 13.97692 1.06159 -0.026344 -0.054022 0.016839
6.06751 3.79483 2.14297 -0.057739 -0.019369 0.028809
3.76203 2.78766 10.75079 -0.004471 -0.196663 -0.223235
7.87677 4.68542 10.79113 -0.224583 0.436410 0.190662
14.34431 5.73044 14.63683 0.063786 -0.247266 -0.146926
16.70990 9.51613 14.69370 -0.016131 -0.024886 -0.007876
0.62980 10.24747 6.76591 -0.009045 -0.189874 -0.576023
8.18758 4.01237 10.61789 0.320018 -0.714279 -0.180916
5.08620 7.64821 13.60878 0.158205 0.009221 -0.026224
15.78319 11.12010 9.91861 -0.007515 0.120570 -0.082468
3.71771 12.17690 11.47291 -0.377396 -0.160789 -0.946364
11.94221 7.26529 11.86012 -0.280761 0.074638 0.393909
15.08315 15.07825 6.75527 0.020986 -0.056024 0.049331
17.91666 8.91650 6.54255 0.016968 0.031609 0.026037
-0.69094 6.26291 8.88372 -0.121024 -0.342363 -0.175217
0.29896 9.58174 12.00701 0.127930 0.073053 -0.034519
6.72245 13.61435 8.51655 -0.026695 -0.224617 0.265540
2.32711 2.16654 3.47145 0.044573 0.020008 0.022661
2.26526 12.67251 0.64324 -0.004700 -0.009119 -0.008709
8.20073 11.43527 10.49313 -0.211698 0.216221 -0.268120
12.24336 7.38049 12.77906 -0.232019 -0.132622 0.074693
12.67559 7.22294 11.48225 0.346251 -0.025719 -0.271663
0.57605 6.97884 1.62619 -0.057951 0.080830 -0.062691
-----------------------------------------------------------------------------------
total drift: 0.010316 0.004618 0.012544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.1214265670 eV
energy without entropy= -53.7002644341 energy(sigma->0) = -54.64770586
d Force =-0.3598354E-01[-0.665E-01,-0.550E-02] d Energy =-0.3032736E-01-0.566E-02
d Force = 0.2412888E+01[ 0.231E+01, 0.252E+01] d Ewald = 0.2417027E+01-0.414E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.286E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 35.4143
eigenvalue spectrum of G is327.0048 74.9519 40.8061 40.8061 20.6589 6.1488 6.1488 6.1844 4.0779 1.0893
0.7408 0.7823 0.7823 0.5162 0.5162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1420070E+00 (-0.3235623E+01)
number of electron 88.0000032 magnetization
augmentation part 1.9924875 magnetization
free energy = -0.549794101395E+02 energy without entropy= -0.535955463924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1720379E+02 (-0.3652444E+01)
number of electron 88.0000008 magnetization
augmentation part 0.1390984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0574
0.0574
free energy = -0.721832038181E+02 energy without entropy= -0.718986559635E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.9775857E+01 (-0.7960058E+00)
number of electron 88.0000062 magnetization
augmentation part 2.6251830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0903
0.1230 0.0577
free energy = -0.624073463540E+02 energy without entropy= -0.620008837139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1909440E+01 (-0.1432194E+01)
number of electron 87.9999999 magnetization
augmentation part 0.9855094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0767
0.1209 0.0766 0.0326
free energy = -0.604979060346E+02 energy without entropy= -0.598041391302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2362954E+01 (-0.8217436E+00)
number of electron 88.0000043 magnetization
augmentation part 1.8932291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0852
0.1315 0.1315 0.0505 0.0275
free energy = -0.581349519048E+02 energy without entropy= -0.573274867962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1487424E+00 (-0.8275649E+00)
number of electron 88.0000027 magnetization
augmentation part 1.3576546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0857
0.1600 0.1600 0.0424 0.0424 0.0238
free energy = -0.579862094779E+02 energy without entropy= -0.572377053806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2072096E+01 (-0.3820677E+00)
number of electron 88.0000035 magnetization
augmentation part 2.3854516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.1594 0.1594 0.0675 0.0327 0.0327 0.0304
free energy = -0.559141136012E+02 energy without entropy= -0.551706995955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4066794E-01 (-0.3574897E+00)
number of electron 88.0000042 magnetization
augmentation part 1.9562852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0889
0.1952 0.1952 0.1051 0.0401 0.0401 0.0276 0.0191
free energy = -0.559547815387E+02 energy without entropy= -0.548875574676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7957074E-01 (-0.2808247E+00)
number of electron 88.0000010 magnetization
augmentation part 1.2923331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.2388 0.2388 0.1059 0.0485 0.0399 0.0344 0.0261 0.0158
free energy = -0.560343522785E+02 energy without entropy= -0.549037792556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7127722E+00 (-0.2588091E+00)
number of electron 88.0000047 magnetization
augmentation part 1.9045374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0930
0.2512 0.2512 0.0921 0.0921 0.0402 0.0402 0.0289 0.0258 0.0153
free energy = -0.553215800493E+02 energy without entropy= -0.542358896279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1076773E+00 (-0.2069405E+00)
number of electron 88.0000024 magnetization
augmentation part 1.6992887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0945
0.2671 0.2671 0.1142 0.1142 0.0445 0.0445 0.0286 0.0286 0.0214 0.0154
free energy = -0.552139027704E+02 energy without entropy= -0.539949618093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1311462E+00 (-0.1029693E+00)
number of electron 88.0000036 magnetization
augmentation part 1.7400335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1015
0.3054 0.3054 0.1313 0.1313 0.0616 0.0434 0.0434 0.0282 0.0282 0.0229
0.0153
free energy = -0.550827566117E+02 energy without entropy= -0.537877446438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1307665E+00 (-0.5327062E-01)
number of electron 88.0000030 magnetization
augmentation part 1.6124461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1166
0.3524 0.3524 0.1789 0.1789 0.1019 0.0579 0.0419 0.0419 0.0278 0.0278
0.0224 0.0153
free energy = -0.549519901234E+02 energy without entropy= -0.535838726458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1396314E+00 (-0.1231001E+00)
number of electron 88.0000035 magnetization
augmentation part 2.0465205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.3685 0.3685 0.2094 0.2094 0.1052 0.0661 0.0398 0.0398 0.0400 0.0276
0.0276 0.0225 0.0153
free energy = -0.550916215217E+02 energy without entropy= -0.538015199649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5434706E-01 (-0.1961984E+00)
number of electron 88.0000029 magnetization
augmentation part 1.8418515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1178
0.3549 0.3549 0.2448 0.2448 0.1179 0.0769 0.0461 0.0416 0.0416 0.0153
0.0224 0.0276 0.0276 0.0323
free energy = -0.550372744621E+02 energy without entropy= -0.536907224037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1675645E+00 (-0.1101901E+00)
number of electron 88.0000036 magnetization
augmentation part 2.0541373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1233
0.3561 0.3561 0.3361 0.1896 0.1896 0.1017 0.0680 0.0453 0.0453 0.0153
0.0224 0.0276 0.0276 0.0345 0.0345
free energy = -0.548697099968E+02 energy without entropy= -0.535913142906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2396567E-01 (-0.4836111E-01)
number of electron 88.0000035 magnetization
augmentation part 1.9716102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1223
0.3651 0.3651 0.3379 0.2023 0.2023 0.0987 0.0710 0.0636 0.0448 0.0448
0.0153 0.0363 0.0224 0.0276 0.0276 0.0325
free energy = -0.548936756648E+02 energy without entropy= -0.536448572696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 18) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1036452E-01 (-0.2888604E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9360421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1166
0.3700 0.3700 0.2604 0.2104 0.2104 0.0996 0.0996 0.0718 0.0460 0.0425
0.0425 0.0153 0.0224 0.0326 0.0326 0.0276 0.0276
free energy = -0.548833111497E+02 energy without entropy= -0.536199940925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5128881E-02 (-0.1350562E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9331058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.3751 0.3751 0.2505 0.2505 0.1413 0.1137 0.1137 0.0851 0.0566 0.0452
0.0452 0.0435 0.0153 0.0224 0.0276 0.0276 0.0357 0.0330
free energy = -0.548781822686E+02 energy without entropy= -0.535700976862E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2053699E-02 (-0.8686796E-02)
number of electron 88.0000036 magnetization
augmentation part 1.9181289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1096
0.3760 0.3760 0.2477 0.2477 0.1513 0.1066 0.1066 0.0900 0.0566 0.0471
0.0471 0.0466 0.0372 0.0321 0.0276 0.0276 0.0153 0.0224 0.0210
free energy = -0.548802359676E+02 energy without entropy= -0.535674653764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5554973E-02 (-0.8874684E-02)
number of electron 88.0000035 magnetization
augmentation part 1.9227080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.3829 0.3829 0.3539 0.2389 0.2389 0.2047 0.2047 0.1042 0.0997 0.0745
0.0524 0.0443 0.0443 0.0153 0.0410 0.0224 0.0276 0.0276 0.0333 0.0333
free energy = -0.548857909404E+02 energy without entropy= -0.535494455035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2376116E-01 (-0.1060303E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9124562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1410
0.4155 0.3985 0.3985 0.3139 0.3139 0.2036 0.2036 0.1300 0.1097 0.0734
0.0607 0.0498 0.0444 0.0444 0.0153 0.0410 0.0224 0.0276 0.0276 0.0332
0.0332
free energy = -0.549095521008E+02 energy without entropy= -0.536292517752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1025567E-01 (-0.1279369E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9623835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1477
0.4651 0.4651 0.3295 0.3295 0.3009 0.3009 0.1919 0.1919 0.1155 0.0934
0.0732 0.0558 0.0153 0.0443 0.0443 0.0469 0.0412 0.0224 0.0276 0.0276
0.0332 0.0332
free energy = -0.549198077709E+02 energy without entropy= -0.535882634352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9119082E-02 (-0.1214167E-01)
number of electron 88.0000035 magnetization
augmentation part 1.9229644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1540
0.5030 0.5030 0.3404 0.3404 0.3555 0.3555 0.1958 0.1958 0.1221 0.1017
0.0712 0.0674 0.0550 0.0153 0.0444 0.0444 0.0466 0.0414 0.0224 0.0276
0.0276 0.0332 0.0332
free energy = -0.549289268527E+02 energy without entropy= -0.535684145151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6137072E-02 (-0.1115962E-01)
number of electron 88.0000034 magnetization
augmentation part 1.9325015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1616
0.5584 0.5584 0.3743 0.3743 0.3514 0.3514 0.1979 0.1979 0.1706 0.1209
0.1001 0.0732 0.0614 0.0153 0.0527 0.0443 0.0443 0.0467 0.0224 0.0276
0.0276 0.0413 0.0332 0.0332
free energy = -0.549227897807E+02 energy without entropy= -0.535283547860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1598303E-01 (-0.1017396E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8655524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1711
0.7006 0.7006 0.3850 0.3850 0.3215 0.3215 0.2498 0.1954 0.1954 0.1271
0.1021 0.0739 0.0739 0.0153 0.0577 0.0521 0.0443 0.0443 0.0466 0.0224
0.0276 0.0276 0.0413 0.0332 0.0332
free energy = -0.549387728099E+02 energy without entropy= -0.534770841967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2815373E-02 (-0.6358849E-02)
number of electron 88.0000033 magnetization
augmentation part 1.9090335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1709
0.7240 0.7240 0.3823 0.3823 0.3197 0.3197 0.2618 0.1934 0.1934 0.1550
0.1017 0.1009 0.0737 0.0647 0.0589 0.0153 0.0510 0.0443 0.0443 0.0224
0.0276 0.0276 0.0466 0.0413 0.0332 0.0332
free energy = -0.549359574365E+02 energy without entropy= -0.534840452030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 28) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1931851E-02 (-0.4219520E-02)
number of electron 88.0000033 magnetization
augmentation part 1.9039978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.7187 0.7187 0.3713 0.3713 0.3390 0.3390 0.3253 0.3253 0.1982 0.1982
0.1196 0.1005 0.0826 0.0729 0.0153 0.0611 0.0224 0.0276 0.0276 0.0332
0.0332 0.0443 0.0443 0.0413 0.0532 0.0499 0.0468
free energy = -0.549340255853E+02 energy without entropy= -0.534819288773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3660876E-02 (-0.1962684E-02)
number of electron 88.0000033 magnetization
augmentation part 1.9168250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1852
0.7654 0.7654 0.3958 0.3958 0.3774 0.3774 0.3535 0.3535 0.2002 0.2002
0.1381 0.1051 0.1051 0.0761 0.0761 0.0153 0.0594 0.0224 0.0276 0.0276
0.0332 0.0332 0.0443 0.0443 0.0539 0.0413 0.0501 0.0466
free energy = -0.549303647089E+02 energy without entropy= -0.534972665598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5913543E-03 (-0.2605194E-02)
number of electron 88.0000032 magnetization
augmentation part 1.9014849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1877
0.8168 0.8168 0.4106 0.4106 0.3941 0.3941 0.3483 0.3483 0.1996 0.1996
0.1725 0.1112 0.1057 0.0832 0.0740 0.0153 0.0615 0.0224 0.0276 0.0276
0.0332 0.0332 0.0583 0.0443 0.0443 0.0413 0.0528 0.0469 0.0485
free energy = -0.549309560633E+02 energy without entropy= -0.534940481851E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2806661E-02 (-0.1404008E-02)
number of electron 88.0000033 magnetization
augmentation part 1.8985324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.8458 0.8458 0.4077 0.4077 0.4046 0.4046 0.3456 0.3456 0.1986 0.1986
0.1591 0.1591 0.1097 0.1097 0.0752 0.0752 0.0153 0.0224 0.0276 0.0276
0.0332 0.0332 0.0613 0.0443 0.0443 0.0413 0.0568 0.0532 0.0466 0.0498
free energy = -0.549281494027E+02 energy without entropy= -0.534794478198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5807533E-03 (-0.4784615E-03)
number of electron 88.0000033 magnetization
augmentation part 1.8979041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.8577 0.8577 0.4196 0.4196 0.4099 0.4099 0.3435 0.3435 0.1984 0.1984
0.1921 0.1921 0.1129 0.1086 0.0734 0.0735 0.0735 0.0153 0.0224 0.0276
0.0276 0.0332 0.0332 0.0443 0.0443 0.0593 0.0413 0.0560 0.0520 0.0469
0.0480
free energy = -0.549287301560E+02 energy without entropy= -0.534918200864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6684809E-04 (-0.2926894E-03)
number of electron 88.0000033 magnetization
augmentation part 1.9002630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
0.8533 0.8533 0.4755 0.4755 0.4004 0.4004 0.3417 0.3417 0.2248 0.2248
0.1993 0.1993 0.1333 0.1046 0.0956 0.0895 0.0732 0.0153 0.0224 0.0276
0.0276 0.0332 0.0332 0.0624 0.0596 0.0443 0.0443 0.0413 0.0466 0.0535
0.0522 0.0500
free energy = -0.549286633079E+02 energy without entropy= -0.534911663136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4020517E-03 (-0.3130537E-03)
number of electron 88.0000033 magnetization
augmentation part 1.9037195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
0.7878 0.7878 0.5781 0.5781 0.3721 0.3721 0.3424 0.3424 0.2743 0.2743
0.2006 0.2006 0.1581 0.1089 0.1034 0.1034 0.0752 0.0752 0.0153 0.0224
0.0276 0.0276 0.0332 0.0332 0.0443 0.0443 0.0618 0.0583 0.0413 0.0539
0.0507 0.0467 0.0488
free energy = -0.549290653596E+02 energy without entropy= -0.534955552445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4198769E-03 (-0.2759013E-03)
number of electron 88.0000033 magnetization
augmentation part 1.9035488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
0.8845 0.8845 0.5487 0.5487 0.4749 0.4749 0.3787 0.3787 0.3461 0.3461
0.2001 0.2001 0.1837 0.1230 0.1071 0.1071 0.0787 0.0743 0.0153 0.0224
0.0276 0.0276 0.0332 0.0332 0.0637 0.0443 0.0443 0.0413 0.0601 0.0578
0.0533 0.0466 0.0503 0.0499
free energy = -0.549294852365E+02 energy without entropy= -0.534930314131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 36) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4203649E-03 (-0.2727320E-03)
number of electron 88.0000033 magnetization
augmentation part 1.8978073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2493
1.3902 1.3902 0.9998 0.4905 0.4905 0.4710 0.3884 0.3884 0.3457 0.3457
0.2692 0.1997 0.1997 0.1964 0.1237 0.1058 0.1058 0.0809 0.0153 0.0735
0.0224 0.0276 0.0276 0.0332 0.0332 0.0641 0.0443 0.0443 0.0413 0.0604
0.0570 0.0535 0.0466 0.0504 0.0493
free energy = -0.549299056014E+02 energy without entropy= -0.534884578883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1847722E-02 (-0.1188145E-02)
number of electron 88.0000034 magnetization
augmentation part 1.8967016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
1.5606 1.5606 1.1569 0.6150 0.5094 0.5094 0.3884 0.3884 0.3453 0.3453
0.2758 0.1997 0.1997 0.2027 0.1595 0.1213 0.1062 0.1062 0.0807 0.0736
0.0153 0.0224 0.0276 0.0276 0.0332 0.0332 0.0639 0.0443 0.0443 0.0413
0.0603 0.0570 0.0535 0.0466 0.0505 0.0493
free energy = -0.549317533236E+02 energy without entropy= -0.535045282140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3935614E-02 (-0.1696648E-02)
number of electron 88.0000034 magnetization
augmentation part 1.8976186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
1.5515 1.3261 1.3261 0.9621 0.5025 0.5025 0.3872 0.3872 0.3454 0.3454
0.2657 0.2657 0.1997 0.1997 0.1899 0.1225 0.1059 0.1059 0.0807 0.0153
0.0736 0.0224 0.0276 0.0276 0.0332 0.0332 0.0443 0.0443 0.0413 0.0642
0.0642 0.0604 0.0570 0.0535 0.0466 0.0504 0.0494
free energy = -0.549356889373E+02 energy without entropy= -0.535087548613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 39) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5093546E-03 (-0.1280951E-02)
number of electron 88.0000034 magnetization
augmentation part 1.8911741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2675
1.7127 1.2571 1.2571 1.0446 0.4963 0.4963 0.3867 0.3867 0.3455 0.3455
0.2770 0.2770 0.1997 0.1997 0.1909 0.1227 0.1057 0.1057 0.0806 0.0153
0.0745 0.0224 0.0276 0.0276 0.0705 0.0332 0.0332 0.0443 0.0443 0.0413
0.0656 0.0607 0.0607 0.0570 0.0466 0.0535 0.0493 0.0505
free energy = -0.549351795827E+02 energy without entropy= -0.535083255321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2942752E-02 (-0.4121333E-03)
number of electron 88.0000034 magnetization
augmentation part 1.8848105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
1.9119 1.1890 1.1890 0.9721 0.4992 0.4992 0.3855 0.3855 0.3458 0.3458
0.2982 0.2982 0.2356 0.1996 0.1996 0.2038 0.1228 0.1107 0.1053 0.1053
0.0807 0.0153 0.0736 0.0224 0.0276 0.0276 0.0332 0.0332 0.0443 0.0443
0.0413 0.0639 0.0604 0.0466 0.0571 0.0494 0.0505 0.0535 0.0555
free energy = -0.549322368303E+02 energy without entropy= -0.534984354865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 41) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3214724E-02 (-0.5196184E-03)
number of electron 88.0000034 magnetization
augmentation part 1.8979126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2739
2.0131 1.1106 1.1106 0.7327 0.5509 0.5509 0.4932 0.4932 0.3859 0.3859
0.3459 0.3459 0.2950 0.2385 0.1997 0.1997 0.1940 0.1226 0.1057 0.1057
0.0968 0.0807 0.0736 0.0153 0.0224 0.0276 0.0276 0.0332 0.0332 0.0443
0.0443 0.0413 0.0639 0.0604 0.0466 0.0493 0.0505 0.0535 0.0571 0.0557
free energy = -0.549290221064E+02 energy without entropy= -0.534999036362E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2271822E-03 (-0.2481852E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9020671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2931
2.0269 1.1728 1.1728 0.8149 0.8035 0.8035 0.5046 0.5046 0.3863 0.3863
0.3458 0.3458 0.3025 0.3025 0.2371 0.1996 0.1996 0.1965 0.1227 0.1056
0.1056 0.0980 0.0807 0.0736 0.0153 0.0224 0.0276 0.0276 0.0332 0.0332
0.0443 0.0443 0.0413 0.0639 0.0604 0.0466 0.0493 0.0505 0.0535 0.0571
0.0556
free energy = -0.549292492886E+02 energy without entropy= -0.535065089717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2998144E-03 (-0.4315549E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9031185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3251
2.2802 1.3256 1.3256 1.0362 1.0108 1.0108 0.5050 0.5050 0.3863 0.3863
0.4241 0.3458 0.3458 0.3112 0.3112 0.2376 0.1996 0.1996 0.1959 0.1227
0.1056 0.1056 0.0979 0.0807 0.0153 0.0736 0.0224 0.0276 0.0276 0.0332
0.0332 0.0443 0.0443 0.0413 0.0639 0.0604 0.0466 0.0493 0.0505 0.0535
0.0571 0.0556
free energy = -0.549295491030E+02 energy without entropy= -0.535028661902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8896908E-03 (-0.3175250E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9059018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.3842 1.3551 1.3551 1.0982 1.0982 0.6823 0.6823 0.5100 0.5100 0.3862
0.3862 0.3458 0.3458 0.3319 0.3319 0.2888 0.2398 0.1996 0.1996 0.1958
0.1227 0.1056 0.1056 0.0980 0.0807 0.0153 0.0736 0.0224 0.0276 0.0276
0.0332 0.0332 0.0443 0.0443 0.0413 0.0639 0.0604 0.0466 0.0493 0.0505
0.0535 0.0571 0.0556
free energy = -0.549304387938E+02 energy without entropy= -0.534983934349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1594320E-03 (-0.1405237E-03)
number of electron 88.0000034 magnetization
augmentation part 1.9025817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
2.3928 1.3414 1.3414 1.0926 1.0926 0.6309 0.6309 0.5108 0.5108 0.3862
0.3862 0.3458 0.3458 0.3691 0.3542 0.3542 0.2800 0.2359 0.1996 0.1996
0.1958 0.1227 0.1056 0.1056 0.0980 0.0807 0.0153 0.0736 0.0224 0.0276
0.0276 0.0332 0.0332 0.0443 0.0443 0.0413 0.0639 0.0604 0.0466 0.0493
0.0505 0.0535 0.0571 0.0556
free energy = -0.549305982258E+02 energy without entropy= -0.534998873326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 46) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6781905E-04 (-0.5335349E-04)
number of electron 88.0000034 magnetization
augmentation part 1.9010376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
2.0429 1.5052 1.5052 0.8659 0.8659 0.4241 0.4241 0.5086 0.5086 0.3932
0.3932 0.3340 0.3340 0.2513 0.1953 0.0930 0.0930 0.1242 0.1135 0.0091
0.0993 0.0835 0.0056 0.0148 0.0250 0.0250 0.0203 0.0724 0.0342 0.0372
0.0410 0.0639 0.0596 0.0508 0.0508 0.0500 0.0500 0.0566 0.0536 0.0549
free energy = -0.549306660449E+02 energy without entropy= -0.535001783303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 47) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2412226E-04 (-0.1713015E-04)
number of electron 88.0000034 magnetization
augmentation part 1.9017748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3018
2.0316 1.4981 1.4981 0.8636 0.8636 0.4102 0.4102 0.4811 0.4811 0.4358
0.4358 0.3971 0.3559 0.2758 0.1701 0.1701 0.2214 0.1671 0.1229 0.1026
0.1026 0.0837 0.0098 0.0160 0.0160 0.0209 0.0284 0.0284 0.0727 0.0343
0.0376 0.0637 0.0440 0.0480 0.0480 0.0597 0.0514 0.0514 0.0566 0.0547
0.0539
free energy = -0.549306901671E+02 energy without entropy= -0.535003885981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7363078E-05 (-0.1339491E-04)
number of electron 88.0000034 magnetization
augmentation part 1.9018518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.0326 1.8334 1.8334 0.7131 0.7131 0.7274 0.7274 0.4709 0.4709 0.1830
0.4202 0.3589 0.3589 0.3459 0.2349 0.2349 0.2488 0.2488 0.1476 0.1204
0.1077 0.0879 0.0145 0.0186 0.0186 0.0207 0.0451 0.0451 0.0785 0.0294
0.0342 0.0354 0.0418 0.0643 0.0623 0.0494 0.0494 0.0599 0.0511 0.0538
0.0566 0.0558
free energy = -0.549306975302E+02 energy without entropy= -0.535003589323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 49) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.7149937E-05 (-0.6444494E-05)
number of electron 88.0000034 magnetization
augmentation part 1.9018518 magnetization
free energy = -0.549306903803E+02 energy without entropy= -0.535008313569E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0516 2 -94.5792 3 -62.7698 4 -62.0608 5 -62.8709
6 -62.1236 7 -62.0204 8 -62.0341 9 -62.0580 10 -60.2890
11 -79.9931 12 -80.0293 13 -79.8547 14 -79.9377 15 -43.3319
16 -41.7823 17 -41.4701 18 -41.4192 19 -43.2068 20 -41.8841
21 -41.5998 22 -42.9641 23 -43.1579 24 -41.7087 25 -43.2290
26 -42.6955 27 -46.2273 28 -41.6100 29 -41.4268 30 -41.6733
31 -41.4872 32 -41.5448 33 -41.4340 34 -41.5438 35 -41.6030
36 -45.4579 37 -45.9186 38 -43.3727
E-fermi : -5.7552 XC(G=0): -2.0888 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6488 2.00000
2 -20.6370 2.00000
3 -20.6188 2.00000
4 -20.5945 2.00000
5 -16.3456 2.00000
6 -16.3150 2.00000
7 -16.2418 2.00000
8 -16.0517 2.00000
9 -15.8745 2.00000
10 -15.8500 2.00000
11 -15.2957 2.00000
12 -14.7775 2.00000
13 -14.2086 2.00000
14 -12.6904 2.00000
15 -11.4160 2.00000
16 -9.3979 2.00000
17 -8.0624 2.00000
18 -8.0298 2.00000
19 -8.0297 2.00000
20 -8.0207 2.00000
21 -8.0081 2.00000
22 -6.0960 2.03674
23 -6.0794 2.04419
24 -6.0526 2.05649
25 -5.9516 2.04634
26 -5.8665 1.79894
27 -5.8601 1.76652
28 -5.8464 1.68969
29 -5.8389 1.64378
30 -5.8364 1.62826
31 -5.8359 1.62476
32 -5.8328 1.60509
33 -5.8288 1.57864
34 -5.8167 1.49366
35 -5.8140 1.47410
36 -5.8087 1.43497
37 -5.8044 1.40224
38 -5.7995 1.36454
39 -5.7964 1.34075
40 -5.7865 1.26111
41 -5.7835 1.23671
42 -5.7734 1.15271
43 -5.7677 1.10512
44 -5.7593 1.03449
45 -5.7510 0.96426
46 -5.7477 0.93605
47 -5.7342 0.82329
48 -5.7287 0.77770
49 -5.7243 0.74137
50 -5.7170 0.68276
51 -5.7120 0.64356
52 -5.7022 0.56811
53 -5.6974 0.53279
54 -5.6911 0.48713
55 -5.6850 0.44411
56 -5.6815 0.42083
57 -5.6770 0.39057
58 -5.6738 0.37025
59 -5.6649 0.31511
60 -5.6640 0.30962
61 -5.6518 0.24133
62 -5.6436 0.19914
63 -5.6403 0.18333
64 -5.6347 0.15761
65 -5.5869 0.00016
66 -5.5826 -0.00889
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.000 0.000 0.000
27.887 38.925 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.206 0.000 0.001 15.325 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.205 0.001 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.511 0.191 -0.024 0.004 0.010 0.004 0.001 -0.001
0.191 0.025 0.008 -0.008 -0.005 0.001 -0.000 -0.001
-0.024 0.008 0.470 -0.014 -0.030 0.029 -0.001 -0.001
0.004 -0.008 -0.014 0.433 0.008 -0.000 0.027 -0.000
0.010 -0.005 -0.030 0.008 0.518 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -234.73247 -262.56396 -86.51871 -97.49172 -28.92423 -80.39120
Hartree 742.63386 726.27852 804.19611 -59.23093 -15.29278 -62.32291
E(xc) -296.35037 -296.37368 -295.62375 -0.48831 0.01794 0.04454
Local -1383.17885 -1328.40737 -1599.58481 157.38355 48.00333 135.98451
n-local -19.33095 -15.69097 -20.21071 3.78236 -0.38745 -3.92734
augment 11.58157 11.58795 11.46942 0.02318 0.07649 0.27478
Kinetic 1162.00922 1147.14905 1166.27259 -3.75546 -3.04173 9.90571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4616837 -12.1141611 -14.0935449 0.2226808 0.4515765 -0.4319092
in kB -3.7098282 -3.9210170 -4.5616885 0.0720756 0.1461628 -0.1397970
external PRESSURE = -4.0641779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.236E+01 -.284E+00 0.784E+01 -.237E+01 0.134E+00 -.793E+01 0.115E-01 0.206E+00 0.159E+00 0.592E-02 0.948E-03 -.814E-02
-.207E+02 -.809E+01 0.745E+02 0.188E+02 0.695E+01 -.697E+02 0.160E+01 0.118E+01 -.377E+01 0.227E-02 0.218E-01 -.508E-01
-.782E+01 0.295E+02 0.809E+00 0.844E+01 -.317E+02 -.605E+00 -.770E+00 0.248E+01 -.216E+00 0.135E-01 0.994E-03 0.193E-02
0.178E+02 -.180E+02 0.117E+02 -.281E+02 0.311E+02 -.178E+02 0.102E+02 -.130E+02 0.595E+01 0.614E-02 -.516E-02 0.107E-01
-.189E+00 -.691E+01 0.932E+01 -.179E+00 0.696E+01 -.993E+01 0.549E+00 -.683E-01 0.949E+00 0.166E-01 -.168E-01 0.769E-02
0.131E+02 0.708E+01 0.119E+02 -.184E+02 -.113E+02 -.259E+02 0.574E+01 0.472E+01 0.152E+02 0.116E-01 -.331E-01 0.219E-01
0.138E+02 -.175E+02 0.184E+02 -.247E+02 0.263E+02 -.283E+02 0.111E+02 -.897E+01 0.100E+02 -.685E-02 -.530E-02 0.116E-02
0.423E+01 0.456E+01 0.251E+02 -.381E+01 -.984E+01 -.404E+02 -.457E+00 0.558E+01 0.162E+02 -.173E-02 -.162E-01 -.195E-01
-.201E+02 0.662E+01 -.129E+01 0.352E+02 -.947E+01 -.759E+01 -.151E+02 0.288E+01 0.891E+01 -.432E-03 0.109E-02 0.227E-03
0.222E+02 0.147E+02 -.541E+02 -.243E+02 -.162E+02 0.595E+02 0.252E+01 0.172E+01 -.639E+01 -.222E-01 0.495E-02 0.324E-01
-.174E+02 -.394E+01 0.977E+01 0.181E+02 0.335E+01 -.980E+01 -.852E+00 0.693E+00 0.165E+00 -.116E-01 0.808E-02 0.188E-01
-.786E+01 0.306E+02 -.142E+02 0.821E+01 -.310E+02 0.142E+02 -.398E+00 0.777E+00 -.393E-01 -.569E-02 0.109E-01 -.707E-02
0.666E+01 -.541E+01 0.423E+00 -.763E+01 0.610E+01 0.507E+00 0.114E+01 -.785E+00 -.107E+01 0.472E-02 -.114E-01 -.732E-04
0.121E+01 -.170E+02 -.164E+02 -.123E+01 0.171E+02 0.159E+02 0.345E-01 -.744E-02 0.533E+00 0.440E-02 -.323E-02 0.208E-01
0.317E+02 -.476E+01 -.215E+02 -.360E+02 0.559E+01 0.240E+02 0.439E+01 -.862E+00 -.261E+01 0.232E-02 0.367E-03 -.781E-03
-.129E+01 -.221E+01 -.735E+00 0.126E+01 0.213E+01 0.756E+00 0.214E-02 0.229E-01 -.323E-02 0.104E-02 0.835E-03 0.195E-03
0.193E+01 0.234E+01 -.577E+00 -.199E+01 -.236E+01 0.582E+00 0.483E-02 0.640E-02 0.244E-01 0.861E-03 0.207E-02 -.386E-03
0.219E+01 -.155E+01 -.307E+01 -.221E+01 0.139E+01 0.291E+01 0.168E-01 -.133E-01 -.366E-01 0.468E-02 0.603E-02 0.807E-02
0.117E+02 -.197E+02 -.286E+01 -.140E+02 0.246E+02 0.424E+01 0.201E+01 -.430E+01 -.116E+01 0.432E-02 -.628E-02 -.230E-02
0.609E+00 -.619E+01 -.382E+01 -.465E+00 0.591E+01 0.369E+01 -.739E-01 0.692E-01 -.539E-01 0.205E-02 -.209E-02 -.243E-03
-.121E+01 -.413E+01 -.242E+01 0.121E+01 0.410E+01 0.242E+01 -.189E-01 0.105E-01 -.128E-01 0.132E-02 -.174E-02 0.867E-03
0.241E+01 -.120E+02 -.332E+02 -.249E+01 0.132E+02 0.368E+02 0.776E-01 -.154E+01 -.447E+01 0.416E-04 -.859E-02 -.145E-01
-.366E+01 0.567E+01 0.717E+01 0.592E+01 -.104E+02 -.851E+01 -.190E+01 0.388E+01 0.114E+01 0.557E-02 -.967E-02 0.389E-04
0.644E+01 0.165E+01 -.123E+01 -.624E+01 -.163E+01 0.122E+01 -.330E-01 -.103E-01 -.193E-01 -.495E-02 -.175E-03 0.243E-02
-.239E+02 0.186E+02 -.216E+02 0.269E+02 -.211E+02 0.245E+02 -.316E+01 0.274E+01 -.301E+01 -.338E-02 -.307E-04 -.989E-03
-.112E+02 -.939E+01 -.344E+02 0.122E+02 0.102E+02 0.370E+02 -.157E+01 -.108E+01 -.401E+01 -.564E-02 -.928E-02 -.140E-01
0.142E+02 0.202E+00 0.841E+01 -.188E+02 -.229E+00 -.825E+01 0.434E+01 0.119E+00 0.319E+00 0.224E-02 -.235E-02 -.397E-02
0.958E+00 -.533E-01 0.210E+01 -.936E+00 0.485E-02 -.206E+01 0.216E-02 -.318E-02 0.704E-02 -.356E-02 -.151E-02 -.310E-03
0.161E+01 -.599E+00 0.196E+01 -.160E+01 0.615E+00 -.195E+01 0.359E-02 0.146E-01 0.123E-01 0.171E-03 0.744E-03 -.189E-02
-.153E+01 -.327E+01 -.182E+01 0.140E+01 0.296E+01 0.171E+01 0.125E-01 -.206E-01 -.521E-01 0.988E-03 0.684E-02 0.890E-03
0.293E+01 0.114E-01 -.844E+00 -.283E+01 0.452E-01 0.819E+00 0.323E-01 0.172E-01 -.151E-01 0.107E-02 -.169E-02 0.462E-02
-.385E+01 -.674E+00 0.304E+01 0.382E+01 0.490E+00 -.282E+01 -.190E-01 -.153E-01 0.235E-01 0.966E-02 -.417E-02 0.268E-02
-.162E+00 0.583E+00 0.292E+01 0.211E+00 -.581E+00 -.291E+01 -.753E-02 0.113E-01 0.233E-01 0.414E-03 0.459E-02 -.863E-02
0.153E+01 -.265E+01 -.945E+00 -.153E+01 0.265E+01 0.944E+00 -.131E-02 -.375E-02 -.748E-02 -.110E-02 -.406E-02 0.370E-03
-.238E+01 -.311E+01 0.141E+01 0.220E+01 0.329E+01 -.159E+01 -.226E-01 0.737E-02 -.590E-01 0.763E-04 0.162E-02 -.299E-02
-.666E+01 -.456E+01 -.170E+02 0.690E+01 0.470E+01 0.190E+02 -.469E+00 -.293E+00 -.202E+01 0.448E-02 -.175E-02 0.230E-03
-.202E+02 0.606E-01 0.169E+02 0.242E+02 -.300E+00 -.190E+02 -.361E+01 0.219E+00 0.186E+01 0.354E-02 -.175E-02 -.350E-02
-.216E+02 0.296E+02 -.124E+02 0.248E+02 -.337E+02 0.143E+02 -.308E+01 0.397E+01 -.186E+01 -.223E-01 0.306E-01 -.128E-01
-----------------------------------------------------------------------------------------------
-.122E+02 -.274E+00 -.306E+02 0.355E-13 0.000E+00 0.888E-14 0.122E+02 0.325E+00 0.306E+02 0.206E-01 -.439E-01 -.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.002564 0.057453 0.060549
20.40458 2.94174 6.68971 -0.248203 0.052882 1.001609
8.61940 2.27771 10.78749 -0.129582 0.263674 -0.009825
21.92140 7.82313 1.23081 -0.082643 0.129440 -0.057396
3.13586 15.14392 7.80550 0.197955 -0.034487 0.344922
3.30336 11.89270 10.40466 0.495707 0.411493 1.281943
15.07817 11.72230 9.25307 0.118638 -0.154306 0.094599
0.64984 9.86463 5.65733 -0.042924 0.284440 0.949782
11.64811 4.83496 3.10499 -0.044461 0.032146 0.030172
19.80577 2.66863 8.35544 0.397789 0.291853 -0.866379
16.86202 5.03965 12.32091 -0.214794 0.104057 0.147308
14.79850 2.49978 0.43275 -0.053194 0.300083 -0.067324
8.80876 7.93140 13.07325 0.168626 -0.106666 -0.144490
8.22467 10.29634 17.20695 0.009424 0.028808 0.037086
10.67874 5.02483 3.68464 0.057946 -0.029970 -0.069180
10.04288 13.97346 1.06138 -0.027732 -0.056494 0.017512
6.07076 3.79589 2.14154 -0.055797 -0.018673 0.028552
3.77709 2.79910 10.78093 -0.000799 -0.170536 -0.197575
7.87260 4.69558 10.79023 -0.284727 0.581548 0.209044
14.37396 5.73083 14.62098 0.071642 -0.217327 -0.180992
16.71083 9.51711 14.69394 -0.016520 -0.025604 -0.008222
0.63136 10.25066 6.77364 -0.002168 -0.312244 -0.931607
8.18298 4.03002 10.61790 0.365852 -0.821059 -0.200574
5.07232 7.64436 13.61054 0.165335 0.011087 -0.026827
15.78368 11.11213 9.92527 -0.091628 0.190412 -0.159945
3.72994 12.18996 11.49631 -0.552067 -0.324109 -1.399970
11.93850 7.25626 11.83111 -0.268195 0.088787 0.471978
15.08144 15.08858 6.74680 0.020710 -0.053283 0.047520
17.91512 8.91502 6.54147 0.017150 0.030867 0.026166
-0.68964 6.29784 8.89698 -0.114389 -0.326606 -0.166952
0.29364 9.57440 12.00732 0.129233 0.071925 -0.035755
6.72413 13.63197 8.50408 -0.040822 -0.204160 0.247950
2.32422 2.16280 3.47614 0.041509 0.017858 0.028419
2.26347 12.67359 0.64646 -0.004461 -0.008995 -0.008196
8.21383 11.41639 10.51028 -0.197089 0.191946 -0.248465
12.26230 7.38589 12.77010 -0.226534 -0.160744 -0.018963
12.68747 7.22447 11.50316 0.361911 -0.022726 -0.244884
0.57407 6.98109 1.62528 0.076741 -0.092771 0.018412
-----------------------------------------------------------------------------------
total drift: 0.003090 0.006689 0.003904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.9306903803 eV
energy without entropy= -53.5008313569 energy(sigma->0) = -54.45407071
d Force =-0.1906656E+00[-0.207E+00,-0.174E+00] d Energy =-0.1907362E+00 0.706E-04
d Force = 0.6749797E+01[ 0.666E+01, 0.684E+01] d Ewald = 0.6750266E+01-0.469E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.559E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.6253
eigenvalue spectrum of G is215.7277 88.2291 45.3480 45.3480 22.4939 5.6608 5.6608 5.9998 5.9998 1.0991
0.5755 0.2493 0.7954 0.7010 0.4907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1671612E+00 (-0.1322847E+01)
number of electron 88.0000030 magnetization
augmentation part 1.8238545 magnetization
free energy = -0.550978587451E+02 energy without entropy= -0.537019183062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1270715E+02 (-0.4239345E+01)
number of electron 88.0000047 magnetization
augmentation part 3.1215196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0950
0.0950
free energy = -0.678050104804E+02 energy without entropy= -0.672348688021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7085936E+01 (-0.1708919E+01)
number of electron 87.9999967 magnetization
augmentation part 0.4346120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0825
0.1260 0.0390
free energy = -0.607190742913E+02 energy without entropy= -0.600879645504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3172695E+01 (-0.8684819E+00)
number of electron 88.0000030 magnetization
augmentation part 2.3970294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0694
0.0878 0.0878 0.0327
free energy = -0.575463790230E+02 energy without entropy= -0.571341335950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1567358E+01 (-0.5592853E+00)
number of electron 88.0000055 magnetization
augmentation part 2.1547869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0594
0.0916 0.0916 0.0272 0.0272
free energy = -0.559790215203E+02 energy without entropy= -0.551910738453E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6396821E+00 (-0.2533262E+00)
number of electron 88.0000034 magnetization
augmentation part 2.4743166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0540
0.0959 0.0959 0.0291 0.0291 0.0201
free energy = -0.553393393778E+02 energy without entropy= -0.545051549892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1855340E+00 (-0.1036513E+00)
number of electron 88.0000030 magnetization
augmentation part 2.1075494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0608
0.1140 0.1140 0.0483 0.0483 0.0200 0.0200
free energy = -0.551538054213E+02 energy without entropy= -0.539963041026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5596156E-01 (-0.8427008E-01)
number of electron 88.0000036 magnetization
augmentation part 2.1860235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0595
0.1218 0.1218 0.0530 0.0530 0.0284 0.0193 0.0193
free energy = -0.550978438600E+02 energy without entropy= -0.540334486983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1611027E+00 (-0.7782938E-01)
number of electron 88.0000032 magnetization
augmentation part 2.1785997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0568
0.1203 0.1203 0.0616 0.0616 0.0284 0.0192 0.0192 0.0236
free energy = -0.549367411581E+02 energy without entropy= -0.538130663461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1339499E-01 (-0.2237053E-01)
number of electron 88.0000034 magnetization
augmentation part 2.0579118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0636
0.1407 0.1407 0.0829 0.0829 0.0349 0.0349 0.0194 0.0194 0.0164
free energy = -0.549501361467E+02 energy without entropy= -0.537289131440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5789300E-02 (-0.2106751E-01)
number of electron 88.0000033 magnetization
augmentation part 2.1486539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0614
0.1442 0.1442 0.0849 0.0849 0.0375 0.0375 0.0270 0.0193 0.0193 0.0151
free energy = -0.549559254464E+02 energy without entropy= -0.537450525718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8863178E-02 (-0.1608846E-01)
number of electron 88.0000034 magnetization
augmentation part 2.1127287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0736
0.1684 0.1684 0.1175 0.1175 0.0573 0.0573 0.0351 0.0333 0.0193 0.0193
0.0156
free energy = -0.549470622684E+02 energy without entropy= -0.537343427133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1670335E-01 (-0.1734803E-01)
number of electron 88.0000033 magnetization
augmentation part 2.0596654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0975
0.2694 0.2694 0.1679 0.1679 0.0754 0.0601 0.0407 0.0346 0.0306 0.0193
0.0193 0.0156
free energy = -0.549637656220E+02 energy without entropy= -0.537153446589E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2500245E-01 (-0.3283272E-01)
number of electron 88.0000030 magnetization
augmentation part 2.0844016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1050
0.3204 0.3204 0.1794 0.1794 0.0785 0.0785 0.0449 0.0449 0.0327 0.0314
0.0193 0.0193 0.0156
free energy = -0.549887680686E+02 energy without entropy= -0.536942142880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8272141E-03 (-0.4501980E-01)
number of electron 88.0000029 magnetization
augmentation part 1.9648295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1079
0.3424 0.3424 0.1851 0.1851 0.0985 0.0985 0.0507 0.0507 0.0392 0.0339
0.0306 0.0193 0.0193 0.0156
free energy = -0.549879408545E+02 energy without entropy= -0.536903491406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 16) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1968428E-01 (-0.2829221E-01)
number of electron 88.0000032 magnetization
augmentation part 2.0860299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1009
0.3418 0.3418 0.1849 0.1849 0.0982 0.0982 0.0506 0.0506 0.0393 0.0338
0.0306 0.0193 0.0193 0.0156 0.0041
free energy = -0.550076251334E+02 energy without entropy= -0.537058961095E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1406434E-01 (-0.2533684E-01)
number of electron 88.0000031 magnetization
augmentation part 2.0100974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
0.3529 0.3529 0.2064 0.2064 0.1190 0.1045 0.1045 0.0755 0.0469 0.0469
0.0193 0.0193 0.0395 0.0330 0.0309 0.0156
free energy = -0.550216894744E+02 energy without entropy= -0.536578615071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7022198E-01 (-0.7028912E-01)
number of electron 88.0000024 magnetization
augmentation part 1.8201088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1269
0.3928 0.3300 0.3300 0.2296 0.2296 0.1317 0.1317 0.0779 0.0590 0.0193
0.0193 0.0156 0.0470 0.0436 0.0311 0.0327 0.0368
free energy = -0.550919114544E+02 energy without entropy= -0.537292273933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7847063E-01 (-0.7338191E-01)
number of electron 88.0000020 magnetization
augmentation part 1.6615935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.5658 0.3275 0.3275 0.2306 0.2306 0.1287 0.1287 0.0808 0.0625 0.0193
0.0193 0.0156 0.0472 0.0450 0.0374 0.0348 0.0315 0.0315
free energy = -0.551703820876E+02 energy without entropy= -0.537171648145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 20) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1338757E+00 (-0.3055437E-01)
number of electron 88.0000027 magnetization
augmentation part 1.7817771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1358
0.6401 0.3300 0.3300 0.2340 0.2340 0.1383 0.1383 0.1190 0.0759 0.0612
0.0193 0.0193 0.0156 0.0469 0.0445 0.0361 0.0340 0.0315 0.0315
free energy = -0.550365063812E+02 energy without entropy= -0.535880863910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1604006E-01 (-0.1252222E-01)
number of electron 88.0000027 magnetization
augmentation part 1.7778894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1393
0.6782 0.3367 0.3367 0.2460 0.2460 0.2145 0.1261 0.1261 0.0831 0.0577
0.0577 0.0193 0.0193 0.0156 0.0449 0.0449 0.0367 0.0338 0.0313 0.0313
free energy = -0.550525464446E+02 energy without entropy= -0.535971639900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7489242E-02 (-0.8448786E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8261879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1409
0.6799 0.3441 0.3441 0.2513 0.2513 0.2632 0.1313 0.1313 0.1030 0.0721
0.0617 0.0193 0.0193 0.0156 0.0502 0.0441 0.0441 0.0365 0.0337 0.0314
0.0314
free energy = -0.550450572023E+02 energy without entropy= -0.536356059842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3532657E-02 (-0.3160030E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8481939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1506
0.6751 0.3530 0.3530 0.4242 0.2427 0.2427 0.2379 0.1257 0.1257 0.0797
0.0646 0.0646 0.0193 0.0193 0.0156 0.0496 0.0439 0.0439 0.0366 0.0338
0.0314 0.0314
free energy = -0.550415245455E+02 energy without entropy= -0.536251314565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9520249E-03 (-0.2545461E-02)
number of electron 88.0000027 magnetization
augmentation part 1.9015977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1654
0.7247 0.7247 0.3560 0.3560 0.2698 0.2400 0.2400 0.1241 0.1241 0.1168
0.0796 0.0621 0.0621 0.0193 0.0193 0.0156 0.0488 0.0435 0.0435 0.0366
0.0338 0.0314 0.0314
free energy = -0.550424765704E+02 energy without entropy= -0.536297479816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4332485E-02 (-0.4304800E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8983613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1722
0.8417 0.8417 0.3561 0.3561 0.2693 0.2392 0.2392 0.1580 0.1176 0.1176
0.0834 0.0655 0.0655 0.0582 0.0193 0.0193 0.0156 0.0491 0.0436 0.0436
0.0366 0.0338 0.0314 0.0314
free energy = -0.550468090551E+02 energy without entropy= -0.536400845704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1203200E-02 (-0.2087515E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8837893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1746
0.8734 0.8734 0.3559 0.3559 0.2392 0.2392 0.2062 0.2062 0.1622 0.1269
0.1269 0.0809 0.0719 0.0643 0.0585 0.0193 0.0193 0.0156 0.0488 0.0436
0.0436 0.0366 0.0338 0.0314 0.0314
free energy = -0.550456058555E+02 energy without entropy= -0.536216619012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 27) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2234152E-02 (-0.2013853E-02)
number of electron 88.0000027 magnetization
augmentation part 1.8850936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
1.2970 0.6685 0.3538 0.3538 0.4181 0.4181 0.2416 0.2416 0.1656 0.1225
0.1225 0.0818 0.0724 0.0645 0.0625 0.0193 0.0193 0.0156 0.0556 0.0488
0.0436 0.0436 0.0366 0.0338 0.0314 0.0314
free energy = -0.550478400076E+02 energy without entropy= -0.536225925656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8524963E-03 (-0.1651336E-02)
number of electron 88.0000029 magnetization
augmentation part 1.9226431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
1.3459 0.6830 0.4497 0.4497 0.3533 0.3533 0.2411 0.2411 0.1623 0.1369
0.1144 0.1144 0.0828 0.0664 0.0645 0.0645 0.0193 0.0193 0.0156 0.0559
0.0488 0.0436 0.0436 0.0366 0.0338 0.0314 0.0314
free energy = -0.550486925039E+02 energy without entropy= -0.536483024822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1584163E-02 (-0.6519258E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9271185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
1.5228 0.7110 0.5436 0.5436 0.3531 0.3531 0.2399 0.2399 0.2167 0.1739
0.1185 0.1185 0.0826 0.0701 0.0667 0.0667 0.0193 0.0193 0.0156 0.0588
0.0545 0.0488 0.0436 0.0436 0.0366 0.0338 0.0314 0.0314
free energy = -0.550502766671E+02 energy without entropy= -0.536470241867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1332911E-02 (-0.5880225E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9375148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
1.6941 0.7397 0.5764 0.5764 0.3533 0.3533 0.2395 0.2395 0.1951 0.1951
0.1341 0.1246 0.1246 0.0819 0.0193 0.0193 0.0156 0.0715 0.0635 0.0635
0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0555 0.0488 0.0522
free energy = -0.550516095777E+02 energy without entropy= -0.536593266921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1561775E-02 (-0.6054824E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9455866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.8373 0.7342 0.6231 0.6231 0.3535 0.3535 0.2693 0.2693 0.2404 0.2404
0.1605 0.1217 0.1217 0.0832 0.0766 0.0193 0.0193 0.0156 0.0653 0.0653
0.0634 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0560 0.0488 0.0512
free energy = -0.550531713531E+02 energy without entropy= -0.536694231625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1490110E-02 (-0.4559721E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9383066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
1.8782 0.7150 0.6551 0.6551 0.3536 0.3536 0.2898 0.2898 0.2409 0.2409
0.1605 0.1216 0.1216 0.0833 0.0764 0.0193 0.0193 0.0156 0.0673 0.0673
0.0640 0.0610 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0548 0.0488
0.0507
free energy = -0.550546614630E+02 energy without entropy= -0.536741144963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5160388E-03 (-0.2282120E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9379371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2313
1.9754 0.7579 0.7579 0.6053 0.3537 0.3537 0.3419 0.3419 0.2409 0.2409
0.1680 0.1680 0.1185 0.1185 0.0931 0.0814 0.0193 0.0193 0.0156 0.0705
0.0646 0.0627 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0559 0.0559
0.0488 0.0505
free energy = -0.550541454242E+02 energy without entropy= -0.536719256636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5365675E-03 (-0.2577140E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9314504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
2.0022 0.8240 0.8240 0.5665 0.3537 0.3537 0.3767 0.3767 0.2404 0.2404
0.1820 0.1820 0.1326 0.1225 0.1225 0.0832 0.0788 0.0193 0.0193 0.0156
0.0665 0.0665 0.0628 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0563
0.0488 0.0531 0.0501
free energy = -0.550536088567E+02 energy without entropy= -0.536689916062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 35) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4574597E-03 (-0.2130608E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9320437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2364
2.0088 0.8895 0.8895 0.5483 0.3536 0.3536 0.4084 0.4084 0.2402 0.2402
0.2023 0.2023 0.1522 0.1219 0.1219 0.0832 0.0790 0.0193 0.0193 0.0156
0.0664 0.0664 0.0627 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436 0.0571
0.0548 0.0548 0.0488 0.0504
free energy = -0.550531513970E+02 energy without entropy= -0.536660688087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3643450E-03 (-0.2006727E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9376673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2651
2.0433 1.2605 1.2605 0.5504 0.5504 0.4691 0.3535 0.3535 0.2404 0.2404
0.2630 0.2630 0.1626 0.1202 0.1202 0.1259 0.0863 0.0807 0.0156 0.0193
0.0193 0.0683 0.0660 0.0628 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436
0.0565 0.0552 0.0488 0.0517 0.0500
free energy = -0.550527870520E+02 energy without entropy= -0.536696311437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8684764E-03 (-0.3427184E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9473056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
2.1496 1.3942 1.3942 0.6408 0.6408 0.5496 0.3535 0.3535 0.3327 0.3327
0.2405 0.2405 0.2088 0.1699 0.1205 0.1205 0.1273 0.0860 0.0805 0.0193
0.0193 0.0156 0.0679 0.0663 0.0629 0.0314 0.0314 0.0338 0.0366 0.0436
0.0436 0.0565 0.0550 0.0488 0.0517 0.0501
free energy = -0.550519185755E+02 energy without entropy= -0.536675872320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3899844E-02 (-0.5605770E-03)
number of electron 88.0000029 magnetization
augmentation part 1.9260462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
2.1536 1.3536 1.3536 0.6483 0.6483 0.5580 0.3535 0.3535 0.3332 0.3332
0.2405 0.2405 0.2137 0.1736 0.1204 0.1204 0.1370 0.1288 0.0858 0.0805
0.0193 0.0193 0.0156 0.0678 0.0663 0.0629 0.0314 0.0314 0.0338 0.0366
0.0436 0.0436 0.0565 0.0550 0.0488 0.0517 0.0501
free energy = -0.550480187314E+02 energy without entropy= -0.536396699248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 39) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1304905E-02 (-0.2633971E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9150929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
2.1535 1.3271 1.3271 0.6637 0.6637 0.5636 0.3535 0.3535 0.3359 0.3359
0.2404 0.2404 0.2359 0.1831 0.1614 0.1204 0.1204 0.1286 0.0857 0.0805
0.0193 0.0193 0.0156 0.0673 0.0673 0.0650 0.0629 0.0314 0.0314 0.0338
0.0366 0.0436 0.0436 0.0564 0.0550 0.0488 0.0517 0.0501
free energy = -0.550493236364E+02 energy without entropy= -0.536314743593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 40) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1002125E-02 (-0.1641063E-03)
number of electron 88.0000028 magnetization
augmentation part 1.9088981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
2.1539 1.2793 1.2793 0.6323 0.6323 0.5571 0.3535 0.3535 0.4013 0.4013
0.3366 0.3366 0.2404 0.2404 0.2136 0.1685 0.1205 0.1205 0.1271 0.0193
0.0193 0.0156 0.0859 0.0805 0.0314 0.0314 0.0338 0.0366 0.0436 0.0436
0.0679 0.0663 0.0629 0.0488 0.0501 0.0517 0.0550 0.0565 0.0584
free energy = -0.550503257617E+02 energy without entropy= -0.536251986683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 41) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.9023473E-03 (-0.8789365E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9114336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3153
2.1435 1.1597 1.1597 1.0788 1.0788 0.8133 0.6244 0.6244 0.3535 0.3535
0.3544 0.3544 0.3285 0.2404 0.2404 0.2111 0.1683 0.1205 0.1205 0.1272
0.0859 0.0805 0.0193 0.0193 0.0156 0.0679 0.0663 0.0314 0.0314 0.0338
0.0366 0.0629 0.0436 0.0436 0.0488 0.0565 0.0550 0.0501 0.0517 0.0586
free energy = -0.550512281090E+02 energy without entropy= -0.536256713254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 42) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5274379E-03 (-0.8352762E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9126703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
2.1516 1.4023 1.4023 1.1421 1.1421 0.7098 0.6621 0.6621 0.3535 0.3535
0.3772 0.3772 0.3829 0.3829 0.2404 0.2404 0.2115 0.1683 0.1205 0.1205
0.1272 0.0859 0.0805 0.0193 0.0193 0.0156 0.0679 0.0663 0.0314 0.0314
0.0338 0.0366 0.0629 0.0436 0.0436 0.0488 0.0565 0.0550 0.0501 0.0517
0.0586
free energy = -0.550517555469E+02 energy without entropy= -0.536254364772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 43) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2368135E-03 (-0.7105657E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9050632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.2212 1.4925 1.4925 1.1957 0.9609 0.9609 0.6525 0.6525 0.3535 0.3535
0.4458 0.4458 0.3686 0.3686 0.3396 0.2404 0.2404 0.2112 0.1683 0.1205
0.1205 0.1272 0.0859 0.0805 0.0193 0.0193 0.0156 0.0679 0.0663 0.0314
0.0314 0.0338 0.0366 0.0629 0.0436 0.0436 0.0488 0.0565 0.0550 0.0501
0.0517 0.0586
free energy = -0.550519923604E+02 energy without entropy= -0.536241174499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 44) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2318818E-03 (-0.3136010E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9047189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
2.2394 1.5020 1.5020 1.1356 1.0749 1.0749 0.6402 0.6402 0.5832 0.5832
0.3535 0.3535 0.3646 0.3646 0.3367 0.3367 0.2404 0.2404 0.2113 0.1683
0.1205 0.1205 0.1272 0.0859 0.0805 0.0193 0.0193 0.0156 0.0679 0.0663
0.0314 0.0314 0.0338 0.0366 0.0629 0.0436 0.0436 0.0488 0.0565 0.0550
0.0501 0.0517 0.0586
free energy = -0.550522242422E+02 energy without entropy= -0.536244792310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 45) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.6678486E-04 (-0.2214481E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9054924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3514
2.2406 1.5008 1.5008 1.1134 1.1134 1.0798 0.6553 0.6553 0.5708 0.5708
0.3535 0.3535 0.3616 0.3616 0.3274 0.3274 0.2404 0.2404 0.2116 0.1884
0.1683 0.1205 0.1205 0.1272 0.0859 0.0805 0.0193 0.0193 0.0156 0.0679
0.0663 0.0314 0.0314 0.0338 0.0366 0.0629 0.0436 0.0436 0.0488 0.0565
0.0550 0.0501 0.0517 0.0586
free energy = -0.550522910271E+02 energy without entropy= -0.536244478464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 46) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2477562E-04 (-0.1786325E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9051939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
1.9984 1.0239 1.0239 0.9260 0.9260 0.9989 0.5816 0.4989 0.4989 0.3656
0.3656 0.4410 0.3428 0.3428 0.2786 0.1855 0.1758 0.1360 0.1057 0.0485
0.0485 0.0934 0.0128 0.0153 0.0184 0.0765 0.0687 0.0687 0.0304 0.0304
0.0639 0.0335 0.0397 0.0397 0.0588 0.0572 0.0556 0.0511 0.0511 0.0498
free energy = -0.550523158027E+02 energy without entropy= -0.536241780826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 47) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7548977E-05 (-0.1619945E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9061752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
1.9122 1.0168 1.0168 1.0501 1.0501 0.8879 0.5620 0.5620 0.5068 0.5068
0.2455 0.2455 0.4392 0.3796 0.3353 0.3187 0.2302 0.2302 0.1384 0.1197
0.0789 0.0789 0.0854 0.0129 0.0148 0.0194 0.0253 0.0717 0.0691 0.0313
0.0338 0.0392 0.0392 0.0636 0.0482 0.0482 0.0506 0.0523 0.0552 0.0575
0.0572
free energy = -0.550523233517E+02 energy without entropy= -0.536249274788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 48) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1684825E-04 (-0.1306039E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9063873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
1.9955 1.2431 1.2431 1.0679 1.0679 0.9097 0.7991 0.7991 0.3733 0.3733
0.4682 0.4682 0.4289 0.4289 0.3484 0.2627 0.2627 0.2653 0.1481 0.1132
0.1132 0.1295 0.0867 0.0131 0.0148 0.0207 0.0207 0.0718 0.0718 0.0323
0.0313 0.0346 0.0382 0.0636 0.0495 0.0495 0.0561 0.0561 0.0569 0.0569
0.0489 0.0515
free energy = -0.550523402000E+02 energy without entropy= -0.536250798072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1354718E-04 (-0.1147830E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9066326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3793
2.3667 1.7987 1.7987 1.0099 1.0099 0.9771 0.8601 0.8601 0.6119 0.3704
0.3704 0.4567 0.4567 0.3988 0.3988 0.3552 0.2777 0.2579 0.2579 0.1651
0.1352 0.0835 0.0835 0.0911 0.0911 0.0127 0.0147 0.0201 0.0201 0.0785
0.0315 0.0315 0.0339 0.0393 0.0416 0.0641 0.0479 0.0603 0.0583 0.0552
0.0555 0.0504 0.0515
free energy = -0.550523537471E+02 energy without entropy= -0.536256591362E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 50) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1907752E-04 (-0.1020904E-04)
number of electron 88.0000028 magnetization
augmentation part 1.9063545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
2.2265 1.8676 1.8676 0.9369 0.9369 0.9330 0.9330 0.7399 0.7399 0.5155
0.4778 0.4778 0.4137 0.4137 0.3196 0.3196 0.4004 0.3341 0.2460 0.2460
0.1615 0.1356 0.0833 0.0833 0.0900 0.0900 0.0125 0.0142 0.0757 0.0197
0.0233 0.0312 0.0312 0.0341 0.0641 0.0397 0.0452 0.0452 0.0598 0.0583
0.0554 0.0554 0.0502 0.0517
free energy = -0.550523728246E+02 energy without entropy= -0.536254513996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1286383E-04 (-0.8629433E-05)
number of electron 88.0000028 magnetization
augmentation part 1.9063128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3430
2.0689 2.0689 1.0303 1.0303 0.9958 0.9958 0.5770 0.5770 0.5594 0.3846
0.3846 0.4918 0.3632 0.3632 0.1534 0.1534 0.1932 0.1413 0.1303 0.0157
0.0157 0.0861 0.0861 0.0251 0.0284 0.0284 0.0823 0.0699 0.0699 0.0340
0.0411 0.0451 0.0451 0.0635 0.0490 0.0490 0.0578 0.0578 0.0560 0.0523
free energy = -0.550523856885E+02 energy without entropy= -0.536256441529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 52) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8359970E-05 (-0.7807811E-05)
number of electron 88.0000028 magnetization
augmentation part 1.9063128 magnetization
free energy = -0.550523940484E+02 energy without entropy= -0.536254180770E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0508 2 -94.5179 3 -62.7525 4 -62.0785 5 -62.8744
6 -62.0850 7 -62.0164 8 -62.0134 9 -62.0612 10 -60.2354
11 -80.0024 12 -80.0324 13 -79.8569 14 -79.9405 15 -43.3351
16 -41.7870 17 -41.4726 18 -41.4188 19 -43.3401 20 -41.9145
21 -41.6057 22 -43.0833 23 -43.2671 24 -41.7089 25 -43.2786
26 -42.8958 27 -46.0588 28 -41.6168 29 -41.4312 30 -41.6789
31 -41.4873 32 -41.5543 33 -41.4381 34 -41.5464 35 -41.6106
36 -45.3223 37 -45.7710 38 -43.3041
E-fermi : -5.7582 XC(G=0): -2.0926 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6516 2.00000
2 -20.6430 2.00000
3 -20.6217 2.00000
4 -20.5972 2.00000
5 -16.3182 2.00000
6 -16.3026 2.00000
7 -16.2759 2.00000
8 -16.1363 2.00000
9 -15.9970 2.00000
10 -15.6908 2.00000
11 -15.3470 2.00000
12 -14.9139 2.00000
13 -14.2105 2.00000
14 -12.6914 2.00000
15 -11.4245 2.00000
16 -9.3282 2.00000
17 -8.0654 2.00000
18 -8.0345 2.00000
19 -8.0322 2.00000
20 -8.0238 2.00000
21 -8.0178 2.00000
22 -6.1135 2.03069
23 -6.0868 2.04217
24 -6.0553 2.05657
25 -5.9558 2.04763
26 -5.8700 1.80126
27 -5.8641 1.77160
28 -5.8493 1.68954
29 -5.8421 1.64538
30 -5.8412 1.63960
31 -5.8402 1.63373
32 -5.8365 1.60949
33 -5.8324 1.58223
34 -5.8203 1.49827
35 -5.8176 1.47861
36 -5.8116 1.43449
37 -5.8073 1.40197
38 -5.8028 1.36689
39 -5.8001 1.34576
40 -5.7890 1.25724
41 -5.7859 1.23165
42 -5.7760 1.15012
43 -5.7666 1.07059
44 -5.7618 1.03072
45 -5.7538 0.96239
46 -5.7508 0.93765
47 -5.7380 0.83005
48 -5.7331 0.78923
49 -5.7273 0.74190
50 -5.7201 0.68406
51 -5.7141 0.63695
52 -5.7047 0.56480
53 -5.7012 0.53855
54 -5.6937 0.48402
55 -5.6874 0.44030
56 -5.6847 0.42173
57 -5.6799 0.38998
58 -5.6774 0.37433
59 -5.6681 0.31655
60 -5.6669 0.30964
61 -5.6547 0.24094
62 -5.6458 0.19546
63 -5.6434 0.18387
64 -5.6399 0.16769
65 -5.5931 0.00735
66 -5.5714 -0.03367
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.000 0.000 0.000
27.887 38.925 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.206 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.207 -0.000 0.001 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.513 0.190 -0.025 0.005 0.010 0.004 0.001 -0.001
0.190 0.025 0.009 -0.008 -0.005 0.001 -0.000 -0.001
-0.025 0.009 0.474 -0.021 -0.030 0.029 -0.001 -0.001
0.005 -0.008 -0.021 0.438 0.009 -0.001 0.027 -0.000
0.010 -0.005 -0.030 0.009 0.515 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.28067 -261.68983 -81.76516 -97.92884 -32.36738 -78.11413
Hartree 744.67009 727.68859 805.59140 -59.18541 -17.00914 -61.04067
E(xc) -296.47914 -296.47955 -295.75956 -0.50200 -0.00071 0.05642
Local -1385.33453 -1331.10609 -1604.82603 157.79501 53.18051 131.96661
n-local -19.65797 -15.78857 -20.25473 3.70090 -0.34912 -4.12439
augment 11.56309 11.57288 11.46321 0.02773 0.08106 0.26798
Kinetic 1163.14497 1147.50042 1166.91041 -3.37700 -2.96315 10.59612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4678493 -12.3958435 -12.7341638 0.5303810 0.5720754 -0.3920640
in kB -3.7118239 -4.0121898 -4.1216947 0.1716696 0.1851649 -0.1269002
external PRESSURE = -3.9485694 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.243E+01 -.336E+00 0.783E+01 -.244E+01 0.191E+00 -.793E+01 0.117E-01 0.200E+00 0.163E+00 0.124E-02 0.849E-03 -.243E-02
-.202E+02 -.864E+01 0.772E+02 0.183E+02 0.744E+01 -.719E+02 0.181E+01 0.130E+01 -.469E+01 0.535E-02 0.536E-03 -.106E-01
-.809E+01 0.310E+02 0.771E+00 0.886E+01 -.337E+02 -.531E+00 -.916E+00 0.301E+01 -.248E+00 -.274E-02 0.528E-03 -.637E-03
0.175E+02 -.177E+02 0.116E+02 -.277E+02 0.307E+02 -.175E+02 0.102E+02 -.130E+02 0.597E+01 0.353E-02 0.562E-03 -.176E-02
-.205E+00 -.693E+01 0.939E+01 -.145E+00 0.695E+01 -.999E+01 0.538E+00 -.459E-01 0.961E+00 0.591E-02 -.290E-03 -.943E-03
0.137E+02 0.675E+01 0.131E+02 -.192E+02 -.108E+02 -.276E+02 0.588E+01 0.430E+01 0.154E+02 0.471E-02 0.145E-02 0.851E-03
0.139E+02 -.176E+02 0.186E+02 -.249E+02 0.265E+02 -.286E+02 0.110E+02 -.899E+01 0.100E+02 -.403E-02 0.560E-03 -.938E-03
0.409E+01 0.440E+01 0.260E+02 -.360E+01 -.952E+01 -.417E+02 -.537E+00 0.529E+01 0.163E+02 0.360E-02 0.510E-03 -.690E-03
-.201E+02 0.666E+01 -.131E+01 0.352E+02 -.951E+01 -.758E+01 -.151E+02 0.288E+01 0.892E+01 -.664E-02 0.175E-02 0.215E-02
0.219E+02 0.151E+02 -.566E+02 -.239E+02 -.165E+02 0.619E+02 0.219E+01 0.163E+01 -.587E+01 0.134E-02 -.126E-02 0.889E-03
-.181E+02 -.403E+01 0.104E+02 0.187E+02 0.342E+01 -.104E+02 -.927E+00 0.722E+00 0.226E+00 -.363E-03 0.895E-03 -.641E-03
-.771E+01 0.309E+02 -.145E+02 0.806E+01 -.314E+02 0.144E+02 -.397E+00 0.773E+00 -.384E-01 -.107E-01 -.632E-02 0.105E-01
0.690E+01 -.562E+01 0.319E+00 -.785E+01 0.631E+01 0.610E+00 0.112E+01 -.805E+00 -.108E+01 -.636E-02 0.336E-02 0.525E-02
0.123E+01 -.171E+02 -.163E+02 -.125E+01 0.171E+02 0.158E+02 0.374E-01 -.959E-02 0.534E+00 0.237E-03 -.518E-03 0.242E-03
0.317E+02 -.476E+01 -.215E+02 -.360E+02 0.559E+01 0.240E+02 0.439E+01 -.863E+00 -.261E+01 0.243E-02 -.186E-03 -.210E-02
-.127E+01 -.221E+01 -.720E+00 0.124E+01 0.213E+01 0.740E+00 0.208E-02 0.229E-01 -.312E-02 -.100E-02 -.104E-02 0.864E-03
0.194E+01 0.234E+01 -.578E+00 -.200E+01 -.236E+01 0.582E+00 0.477E-02 0.644E-02 0.243E-01 0.733E-03 0.215E-03 0.327E-03
0.218E+01 -.158E+01 -.309E+01 -.220E+01 0.141E+01 0.292E+01 0.178E-01 -.135E-01 -.371E-01 0.862E-03 -.188E-03 -.117E-03
0.115E+02 -.198E+02 -.258E+01 -.135E+02 0.241E+02 0.375E+01 0.186E+01 -.410E+01 -.105E+01 -.110E-02 0.265E-02 -.272E-03
0.839E+00 -.628E+01 -.397E+01 -.664E+00 0.599E+01 0.382E+01 -.719E-01 0.681E-01 -.535E-01 -.330E-02 0.105E-02 0.289E-02
-.122E+01 -.417E+01 -.242E+01 0.123E+01 0.413E+01 0.242E+01 -.186E-01 0.106E-01 -.126E-01 -.729E-03 0.130E-02 0.673E-03
0.257E+01 -.115E+02 -.341E+02 -.268E+01 0.128E+02 0.381E+02 0.104E+00 -.152E+01 -.469E+01 0.685E-03 0.280E-02 0.835E-02
-.291E+01 0.403E+01 0.697E+01 0.485E+01 -.807E+01 -.813E+01 -.173E+01 0.357E+01 0.106E+01 -.159E-02 0.411E-02 -.422E-03
0.644E+01 0.162E+01 -.124E+01 -.625E+01 -.160E+01 0.123E+01 -.329E-01 -.105E-01 -.196E-01 0.139E-02 0.339E-03 0.302E-03
-.239E+02 0.187E+02 -.218E+02 0.271E+02 -.214E+02 0.248E+02 -.320E+01 0.278E+01 -.306E+01 -.204E-02 0.143E-02 -.134E-02
-.118E+02 -.867E+01 -.355E+02 0.131E+02 0.953E+01 0.389E+02 -.171E+01 -.103E+01 -.433E+01 0.950E-03 0.930E-04 0.358E-03
0.140E+02 0.135E+00 0.801E+01 -.184E+02 -.144E+00 -.771E+01 0.428E+01 0.104E+00 0.203E+00 -.248E-02 0.870E-03 -.238E-03
0.961E+00 -.612E-01 0.209E+01 -.941E+00 0.122E-01 -.205E+01 0.186E-02 -.321E-02 0.691E-02 -.119E-02 -.723E-03 -.365E-03
0.160E+01 -.584E+00 0.195E+01 -.158E+01 0.600E+00 -.193E+01 0.370E-02 0.148E-01 0.123E-01 -.117E-02 0.422E-03 -.202E-04
-.152E+01 -.323E+01 -.183E+01 0.139E+01 0.294E+01 0.172E+01 0.129E-01 -.176E-01 -.506E-01 0.114E-02 0.696E-03 0.968E-04
0.293E+01 0.247E-01 -.834E+00 -.283E+01 0.298E-01 0.814E+00 0.326E-01 0.171E-01 -.148E-01 0.114E-02 0.441E-03 -.208E-04
-.384E+01 -.700E+00 0.304E+01 0.383E+01 0.502E+00 -.281E+01 -.183E-01 -.164E-01 0.242E-01 -.404E-03 -.435E-03 -.582E-03
-.157E+00 0.584E+00 0.291E+01 0.205E+00 -.577E+00 -.290E+01 -.722E-02 0.114E-01 0.229E-01 0.163E-02 -.293E-03 -.150E-03
0.151E+01 -.265E+01 -.951E+00 -.151E+01 0.264E+01 0.950E+00 -.118E-02 -.381E-02 -.795E-02 0.148E-02 0.354E-03 -.264E-03
-.239E+01 -.309E+01 0.137E+01 0.221E+01 0.328E+01 -.156E+01 -.236E-01 0.810E-02 -.595E-01 -.423E-03 -.674E-03 -.713E-04
-.679E+01 -.462E+01 -.166E+02 0.701E+01 0.474E+01 0.185E+02 -.471E+00 -.285E+00 -.193E+01 -.234E-02 0.105E-02 0.815E-03
-.200E+02 0.830E-01 0.170E+02 0.238E+02 -.329E+00 -.191E+02 -.356E+01 0.224E+00 0.187E+01 -.204E-02 0.108E-02 -.619E-03
-.215E+02 0.294E+02 -.124E+02 0.244E+02 -.332E+02 0.141E+02 -.301E+01 0.388E+01 -.182E+01 0.241E-02 -.175E-02 0.293E-03
-----------------------------------------------------------------------------------------------
-.118E+02 -.990E-01 -.300E+02 -.178E-13 -.142E-13 0.107E-13 0.118E+02 0.879E-01 0.300E+02 -.992E-02 0.162E-01 0.957E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.002941 0.055875 0.061620
20.38404 2.93849 6.69414 -0.120447 0.099024 0.659341
8.61093 2.31610 10.78337 -0.151158 0.325763 -0.009180
21.91912 7.82601 1.22886 0.051953 -0.044116 0.023700
3.13514 15.15045 7.81112 0.193812 -0.025825 0.351343
3.30087 11.91189 10.41188 0.324907 0.246754 0.828519
15.08204 11.72223 9.25232 0.036508 -0.085204 0.016895
0.65183 9.87661 5.66082 -0.039642 0.170968 0.659747
11.64810 4.83490 3.10457 -0.044282 0.032505 0.029600
19.82365 2.66532 8.34780 0.264822 0.234263 -0.526343
16.83993 5.04197 12.34557 -0.242547 0.113165 0.168065
14.80033 2.50477 0.42876 -0.052073 0.298700 -0.067868
8.81541 7.92564 13.06933 0.168448 -0.110815 -0.143960
8.23280 10.29386 17.21495 0.013869 0.029208 0.036377
10.67890 5.02497 3.68436 0.057044 -0.030360 -0.067833
10.04278 13.97332 1.06154 -0.027685 -0.056427 0.017645
6.07014 3.79579 2.14180 -0.056130 -0.018769 0.028558
3.76367 2.80457 10.77015 -0.000041 -0.174065 -0.201256
7.87566 4.68715 10.78950 -0.100866 0.172310 0.119452
14.39458 5.72379 14.59697 0.099650 -0.225438 -0.199951
16.71055 9.51691 14.69376 -0.016032 -0.025140 -0.008241
0.62802 10.23709 6.76970 -0.004145 -0.198381 -0.641999
8.18680 4.00066 10.62055 0.200162 -0.462443 -0.110280
5.07759 7.64568 13.60943 0.164907 0.010458 -0.027050
15.78152 11.11380 9.92319 -0.009450 0.120288 -0.082445
3.72469 12.17146 11.48414 -0.378286 -0.166539 -0.948797
11.93224 7.25701 11.83361 -0.154029 0.095379 0.497232
15.08170 15.08684 6.74826 0.020550 -0.053031 0.047302
17.91536 8.91537 6.54169 0.016375 0.031272 0.026164
-0.67342 6.29259 8.90767 -0.112889 -0.314733 -0.161235
0.29581 9.57780 12.00727 0.128775 0.071997 -0.035384
6.72604 13.62642 8.50816 -0.032556 -0.214527 0.254894
2.32440 2.16331 3.47629 0.042520 0.017947 0.027148
2.26359 12.67339 0.64596 -0.004565 -0.009005 -0.008492
8.21033 11.42152 10.50612 -0.202611 0.200749 -0.255640
12.26525 7.39039 12.78228 -0.258045 -0.166896 -0.082175
12.67904 7.22308 11.49456 0.275020 -0.021750 -0.214748
0.57630 6.97819 1.62682 -0.054784 0.076836 -0.060724
-----------------------------------------------------------------------------------
total drift: 0.008331 0.005099 0.004553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.0523940484 eV
energy without entropy= -53.6254180770 energy(sigma->0) = -54.57673539
d Force = 0.1218267E+00[ 0.104E+00, 0.139E+00] d Energy = 0.1217037E+00 0.123E-03
d Force =-0.5079793E+01[-0.519E+01,-0.497E+01] d Ewald =-0.5079473E+01-0.319E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.279E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.8541
eigenvalue spectrum of G is237.5898174.0368 69.8043 20.8259 20.8259 6.3393 6.3393 7.1610 5.4132 1.2768
0.6958 0.6958 0.8509 0.6283 0.3283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1689173E+00 (-0.6666110E+01)
number of electron 88.0000004 magnetization
augmentation part 1.9148071 magnetization
free energy = -0.548834683821E+02 energy without entropy= -0.534793226351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6063618E+01 (-0.1445996E+01)
number of electron 88.0000027 magnetization
augmentation part 0.8096290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0310
0.0310
free energy = -0.609470868464E+02 energy without entropy= -0.601650756900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3999166E+01 (-0.8372909E+00)
number of electron 88.0000020 magnetization
augmentation part 2.1272150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0374
0.0374 0.0374
free energy = -0.569479213296E+02 energy without entropy= -0.560736296737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1743640E+01 (-0.4110170E+00)
number of electron 87.9999982 magnetization
augmentation part 2.0945937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0367
0.0434 0.0434 0.0234
free energy = -0.552042808874E+02 energy without entropy= -0.541019283434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2032793E+00 (-0.3390525E+00)
number of electron 88.0000018 magnetization
augmentation part 2.0938022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0551
0.1092 0.0582 0.0351 0.0178
free energy = -0.550010015845E+02 energy without entropy= -0.536976411848E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5808239E+00 (-0.2017654E+00)
number of electron 88.0000012 magnetization
augmentation part 0.9795210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.3343 0.0555 0.0350 0.0196 0.0157
free energy = -0.555818254610E+02 energy without entropy= -0.542820028332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2171383E+00 (-0.1623410E+00)
number of electron 88.0000001 magnetization
augmentation part 1.5640988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1069
0.4750 0.0599 0.0371 0.0371 0.0177 0.0149
free energy = -0.553646871549E+02 energy without entropy= -0.542535354966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3352387E+00 (-0.2588533E+00)
number of electron 88.0000005 magnetization
augmentation part 2.1508258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.5453 0.0659 0.0659 0.0323 0.0323 0.0174 0.0150
free energy = -0.550294484140E+02 energy without entropy= -0.538203765019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1259368E+00 (-0.8714220E-01)
number of electron 87.9999996 magnetization
augmentation part 1.5696764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1156
0.6313 0.1016 0.0742 0.0339 0.0339 0.0146 0.0175 0.0175
free energy = -0.551553852086E+02 energy without entropy= -0.537148134746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6133281E-01 (-0.1107296E+00)
number of electron 88.0000017 magnetization
augmentation part 2.1183563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1235
0.7275 0.1597 0.0686 0.0432 0.0332 0.0332 0.0175 0.0150 0.0141
free energy = -0.550940524030E+02 energy without entropy= -0.538481357480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.9785069E-01 (-0.1107610E+00)
number of electron 88.0000004 magnetization
augmentation part 2.0335737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1293
0.7688 0.1960 0.1137 0.0646 0.0375 0.0330 0.0330 0.0174 0.0152 0.0141
free energy = -0.549962017134E+02 energy without entropy= -0.537055904999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8124337E-02 (-0.3789079E-01)
number of electron 88.0000007 magnetization
augmentation part 2.0903709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1439
0.7330 0.4163 0.1587 0.0668 0.0589 0.0368 0.0330 0.0330 0.0174 0.0152
0.0141
free energy = -0.550043260509E+02 energy without entropy= -0.536931387891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2184497E-01 (-0.2657112E-01)
number of electron 88.0000005 magnetization
augmentation part 2.0354777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1536
0.6653 0.6653 0.1725 0.0792 0.0653 0.0475 0.0332 0.0332 0.0355 0.0174
0.0152 0.0141
free energy = -0.550261710251E+02 energy without entropy= -0.537031353355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2733271E-01 (-0.2764149E-01)
number of electron 88.0000002 magnetization
augmentation part 1.9362009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1622
0.7425 0.7425 0.1902 0.1158 0.0695 0.0594 0.0331 0.0331 0.0402 0.0358
0.0174 0.0152 0.0141
free energy = -0.549988383160E+02 energy without entropy= -0.536006669580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4227934E-02 (-0.1404136E-01)
number of electron 88.0000002 magnetization
augmentation part 1.9564298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
0.8547 0.8547 0.2675 0.1587 0.0800 0.0652 0.0540 0.0331 0.0331 0.0374
0.0347 0.0174 0.0152 0.0141
free energy = -0.549946103816E+02 energy without entropy= -0.536041856297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8499504E-03 (-0.7927044E-02)
number of electron 88.0000006 magnetization
augmentation part 1.9351132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1949
0.9633 0.9633 0.3308 0.1967 0.0861 0.0861 0.0561 0.0561 0.0331 0.0331
0.0368 0.0350 0.0174 0.0152 0.0141
free energy = -0.549937604313E+02 energy without entropy= -0.535645181353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7625781E-03 (-0.4896169E-02)
number of electron 88.0000007 magnetization
augmentation part 1.8971381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1938
1.0036 1.0036 0.3199 0.2304 0.0927 0.0927 0.0609 0.0609 0.0510 0.0331
0.0331 0.0368 0.0348 0.0174 0.0152 0.0141
free energy = -0.549929978532E+02 energy without entropy= -0.535605996439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3071806E-02 (-0.3876191E-02)
number of electron 88.0000005 magnetization
augmentation part 1.9210889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
1.0913 1.0913 0.3386 0.3386 0.1424 0.0975 0.0799 0.0593 0.0553 0.0174
0.0152 0.0141 0.0331 0.0331 0.0348 0.0370 0.0416
free energy = -0.549899260469E+02 energy without entropy= -0.535639550198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3766434E-02 (-0.4199791E-02)
number of electron 88.0000007 magnetization
augmentation part 1.8873953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2331
1.2744 1.2744 0.4486 0.4486 0.1673 0.0994 0.0832 0.0651 0.0601 0.0537
0.0174 0.0152 0.0141 0.0331 0.0331 0.0347 0.0367 0.0367
free energy = -0.549936924809E+02 energy without entropy= -0.535763731893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9105093E-03 (-0.4204324E-02)
number of electron 88.0000005 magnetization
augmentation part 1.8639683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
1.3527 1.3527 0.4943 0.4943 0.1789 0.1058 0.0891 0.0826 0.0603 0.0174
0.0141 0.0152 0.0552 0.0526 0.0331 0.0331 0.0347 0.0368 0.0368
free energy = -0.549927819715E+02 energy without entropy= -0.535497284351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2818083E-03 (-0.3346275E-02)
number of electron 88.0000005 magnetization
augmentation part 1.8928086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
1.4903 1.2542 0.5282 0.5282 0.1931 0.1234 0.1003 0.0834 0.0653 0.0174
0.0141 0.0152 0.0557 0.0557 0.0331 0.0331 0.0442 0.0347 0.0368 0.0361
free energy = -0.549925001632E+02 energy without entropy= -0.535348186829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2996402E-02 (-0.2064228E-02)
number of electron 88.0000006 magnetization
augmentation part 1.8642139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2339
1.7021 1.0890 0.5425 0.5425 0.2054 0.1297 0.1096 0.0889 0.0734 0.0585
0.0585 0.0532 0.0174 0.0152 0.0141 0.0331 0.0331 0.0375 0.0375 0.0350
0.0350
free energy = -0.549895037616E+02 energy without entropy= -0.535594904583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2471307E-03 (-0.8393635E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8819440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
1.8481 0.9891 0.5634 0.5634 0.2493 0.1592 0.1592 0.0945 0.0809 0.0664
0.0141 0.0152 0.0174 0.0594 0.0550 0.0511 0.0331 0.0331 0.0374 0.0374
0.0347 0.0347
free energy = -0.549897508923E+02 energy without entropy= -0.535472271426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4427424E-03 (-0.5775549E-03)
number of electron 88.0000006 magnetization
augmentation part 1.8846411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.9372 0.9246 0.5962 0.5962 0.3048 0.1970 0.1551 0.0952 0.0822 0.0822
0.0141 0.0152 0.0174 0.0617 0.0584 0.0536 0.0473 0.0331 0.0331 0.0371
0.0371 0.0346 0.0346
free energy = -0.549901936347E+02 energy without entropy= -0.535537617489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5398374E-04 (-0.7443787E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8870325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
2.0164 0.9020 0.6576 0.6576 0.3587 0.2301 0.1644 0.1072 0.1007 0.0810
0.0661 0.0141 0.0152 0.0174 0.0569 0.0569 0.0512 0.0331 0.0331 0.0415
0.0373 0.0373 0.0346 0.0346
free energy = -0.549902476184E+02 energy without entropy= -0.535607099259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1692926E-03 (-0.5133442E-03)
number of electron 88.0000006 magnetization
augmentation part 1.8942508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2482
2.0958 0.8590 0.7599 0.7599 0.4011 0.2575 0.1752 0.1253 0.1000 0.0777
0.0777 0.0601 0.0601 0.0141 0.0152 0.0174 0.0533 0.0494 0.0331 0.0331
0.0374 0.0374 0.0361 0.0345 0.0345
free energy = -0.549904169110E+02 energy without entropy= -0.535473498731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 27) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.6450131E-03 (-0.2485579E-03)
number of electron 88.0000005 magnetization
augmentation part 1.8966663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2507
2.1335 0.8454 0.8355 0.8355 0.4175 0.2652 0.1824 0.1308 0.1108 0.0888
0.0888 0.0711 0.0594 0.0594 0.0141 0.0152 0.0174 0.0536 0.0486 0.0331
0.0331 0.0374 0.0374 0.0364 0.0345 0.0345
free energy = -0.549897718980E+02 energy without entropy= -0.535570329472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1659888E-03 (-0.1257819E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9023689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
2.1751 0.9364 0.9364 0.8308 0.4285 0.2602 0.2349 0.1706 0.1208 0.1009
0.0804 0.0804 0.0141 0.0152 0.0174 0.0622 0.0622 0.0545 0.0545 0.0487
0.0331 0.0331 0.0373 0.0373 0.0363 0.0345 0.0345
free energy = -0.549899378867E+02 energy without entropy= -0.535579186153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1155300E-03 (-0.1023368E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9060755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2635
2.2109 1.0076 1.0076 0.8316 0.4198 0.3483 0.2901 0.1924 0.1234 0.1234
0.0933 0.0832 0.0751 0.0141 0.0152 0.0174 0.0623 0.0580 0.0561 0.0529
0.0483 0.0331 0.0331 0.0374 0.0374 0.0363 0.0345 0.0345
free energy = -0.549900534167E+02 energy without entropy= -0.535608810098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1749403E-05 (-0.5705847E-04)
number of electron 88.0000005 magnetization
augmentation part 1.9054734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2602
2.2180 1.0201 1.0201 0.8445 0.4065 0.4065 0.2835 0.1984 0.1278 0.1278
0.0948 0.0850 0.0752 0.0694 0.0141 0.0152 0.0174 0.0600 0.0600 0.0331
0.0331 0.0532 0.0527 0.0485 0.0373 0.0373 0.0363 0.0345 0.0345
free energy = -0.549900516673E+02 energy without entropy= -0.535593310114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5660325E-04 (-0.4051198E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9039989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
2.2409 1.0370 1.0370 0.8560 0.4291 0.4291 0.3751 0.2704 0.1845 0.1354
0.1215 0.0950 0.0792 0.0792 0.0141 0.0152 0.0174 0.0612 0.0612 0.0331
0.0331 0.0560 0.0541 0.0509 0.0481 0.0373 0.0373 0.0363 0.0345 0.0345
free energy = -0.549899950641E+02 energy without entropy= -0.535602742914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 32) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6458078E-04 (-0.1373984E-04)
number of electron 88.0000005 magnetization
augmentation part 1.9042805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2743
2.2971 1.0618 1.0618 0.8119 0.5977 0.5977 0.3873 0.2758 0.1901 0.1347
0.1237 0.0974 0.0839 0.0839 0.0141 0.0152 0.0174 0.0755 0.0331 0.0331
0.0618 0.0594 0.0569 0.0535 0.0504 0.0482 0.0373 0.0373 0.0363 0.0345
0.0345
free energy = -0.549900596449E+02 energy without entropy= -0.535608791469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 33) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3186246E-05 (-0.1603893E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9053442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
2.3341 1.0789 1.0789 0.7301 0.6693 0.6693 0.3908 0.2733 0.1927 0.1507
0.1198 0.1198 0.0940 0.0809 0.0783 0.0141 0.0152 0.0174 0.0645 0.0608
0.0608 0.0331 0.0331 0.0558 0.0536 0.0504 0.0481 0.0345 0.0345 0.0373
0.0373 0.0363
free energy = -0.549900564586E+02 energy without entropy= -0.535610797814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 34) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1231141E-04 (-0.6085438E-05)
number of electron 88.0000005 magnetization
augmentation part 1.9055291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
2.4236 1.1657 1.1657 0.7656 0.7656 0.5150 0.5150 0.3972 0.2888 0.1912
0.1303 0.1303 0.1065 0.0949 0.0792 0.0792 0.0141 0.0152 0.0174 0.0626
0.0626 0.0573 0.0573 0.0331 0.0331 0.0533 0.0503 0.0482 0.0345 0.0345
0.0373 0.0373 0.0363
free energy = -0.549900441472E+02 energy without entropy= -0.535603712145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 35) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2986522E-04 (-0.4774410E-05)
number of electron 88.0000006 magnetization
augmentation part 1.9042516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2887
2.4669 1.2034 1.2034 0.8054 0.8054 0.5443 0.5443 0.3972 0.2863 0.1915
0.1306 0.1306 0.1071 0.0954 0.0141 0.0152 0.0174 0.0792 0.0792 0.0331
0.0331 0.0639 0.0639 0.0587 0.0587 0.0554 0.0534 0.0503 0.0481 0.0345
0.0345 0.0373 0.0373 0.0363
free energy = -0.549900740124E+02 energy without entropy= -0.535596595492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 36) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1668194E-04 (-0.4528244E-05)
number of electron 88.0000006 magnetization
augmentation part 1.9039437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3134
2.5433 1.3577 1.1338 0.9563 0.9563 0.6573 0.6573 0.4874 0.3810 0.2858
0.1908 0.1307 0.1307 0.1085 0.0944 0.0793 0.0793 0.0141 0.0152 0.0174
0.0627 0.0627 0.0331 0.0331 0.0574 0.0574 0.0544 0.0532 0.0503 0.0482
0.0345 0.0345 0.0373 0.0373 0.0363
free energy = -0.549900573305E+02 energy without entropy= -0.535597389175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 37) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2142767E-04 (-0.4350511E-06)
number of electron 88.0000006 magnetization
augmentation part 1.9038151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
2.5446 1.4193 1.0824 0.9777 0.9777 0.6704 0.6704 0.4874 0.3817 0.2859
0.1907 0.1304 0.1304 0.1262 0.1077 0.0945 0.0793 0.0793 0.0141 0.0152
0.0174 0.0628 0.0628 0.0331 0.0331 0.0575 0.0575 0.0544 0.0532 0.0503
0.0482 0.0345 0.0345 0.0373 0.0373 0.0363
free energy = -0.549900787581E+02 energy without entropy= -0.535595922443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 38) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4062630E-05 (-0.8120962E-06)
number of electron 88.0000006 magnetization
augmentation part 1.9038151 magnetization
free energy = -0.549900828208E+02 energy without entropy= -0.535596677327E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0634 2 -94.5203 3 -62.7579 4 -62.0866 5 -62.8825
6 -62.0799 7 -62.0206 8 -62.0224 9 -62.0641 10 -60.2365
11 -80.0011 12 -80.0405 13 -79.8599 14 -79.9439 15 -43.3504
16 -41.7921 17 -41.4767 18 -41.4259 19 -42.9888 20 -41.9022
21 -41.6111 22 -43.0572 23 -42.9159 24 -41.7161 25 -43.2962
26 -42.9366 27 -45.7670 28 -41.6227 29 -41.4331 30 -41.6771
31 -41.4880 32 -41.5415 33 -41.4429 34 -41.5507 35 -41.6159
36 -45.2076 37 -45.4921 38 -43.2809
E-fermi : -5.7621 XC(G=0): -2.0915 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6574 2.00000
2 -20.6442 2.00000
3 -20.6255 2.00000
4 -20.6008 2.00000
5 -16.3297 2.00000
6 -16.2890 2.00000
7 -16.2884 2.00000
8 -16.1196 2.00000
9 -16.0278 2.00000
10 -15.4016 2.00000
11 -15.3499 2.00000
12 -14.7788 2.00000
13 -14.2160 2.00000
14 -12.6984 2.00000
15 -11.2368 2.00000
16 -9.3302 2.00000
17 -8.0683 2.00000
18 -8.0386 2.00000
19 -8.0356 2.00000
20 -8.0272 2.00000
21 -8.0227 2.00000
22 -6.1077 2.03471
23 -6.0680 2.05264
24 -6.0519 2.05970
25 -5.9542 2.04100
26 -5.8742 1.80310
27 -5.8685 1.77446
28 -5.8533 1.68987
29 -5.8467 1.64999
30 -5.8444 1.63546
31 -5.8423 1.62186
32 -5.8412 1.61463
33 -5.8373 1.58929
34 -5.8234 1.49283
35 -5.8211 1.47612
36 -5.8155 1.43427
37 -5.8109 1.39950
38 -5.8067 1.36681
39 -5.8048 1.35204
40 -5.7918 1.24849
41 -5.7901 1.23439
42 -5.7787 1.13996
43 -5.7705 1.07107
44 -5.7662 1.03466
45 -5.7562 0.95026
46 -5.7536 0.92821
47 -5.7402 0.81540
48 -5.7346 0.76947
49 -5.7309 0.73971
50 -5.7221 0.66882
51 -5.7195 0.64843
52 -5.7095 0.57175
53 -5.7053 0.53986
54 -5.6970 0.48012
55 -5.6923 0.44725
56 -5.6884 0.42095
57 -5.6838 0.38994
58 -5.6812 0.37314
59 -5.6711 0.31133
60 -5.6701 0.30539
61 -5.6582 0.23877
62 -5.6530 0.21173
63 -5.6485 0.18958
64 -5.6452 0.17415
65 -5.6015 0.01834
66 -5.5892 -0.00945
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.000 0.000 0.000
27.888 38.928 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.208 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.207 0.000 0.001 15.325 0.001 0.002
0.000 0.000 0.000 8.208 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.024 0.004 0.009 0.004 0.002 -0.001
0.192 0.026 0.009 -0.008 -0.005 0.001 -0.000 -0.000
-0.024 0.009 0.472 -0.015 -0.030 0.029 -0.001 -0.001
0.004 -0.008 -0.015 0.434 0.007 -0.000 0.027 -0.000
0.009 -0.005 -0.030 0.007 0.517 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 0.000 -0.000
0.002 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -237.10556 -262.48801 -82.69539 -100.11615 -40.99101 -72.00740
Hartree 744.91327 727.56777 802.46259 -61.78750 -20.17415 -58.70611
E(xc) -296.33556 -296.33384 -295.58802 -0.50747 -0.03359 0.07597
Local -1384.54363 -1330.52907 -1600.15265 163.46444 64.71957 124.29779
n-local -19.38052 -15.34305 -19.88449 3.99514 -0.26894 -3.99529
augment 11.57680 11.52593 11.44741 0.00794 0.09616 0.23816
Kinetic 1163.10075 1146.77481 1165.46713 -4.33019 -2.81656 9.80673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8681565 -12.9191678 -13.0371083 0.7262090 0.5314824 -0.2901595
in kB -3.8413922 -4.1815753 -4.2197494 0.2350537 0.1720261 -0.0939166
external PRESSURE = -4.0809056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.245E+01 -.310E+00 0.790E+01 -.246E+01 0.166E+00 -.801E+01 0.177E-01 0.195E+00 0.186E+00 -.158E-02 0.301E-02 -.520E-02
-.173E+02 -.118E+02 0.777E+02 0.156E+02 0.104E+02 -.723E+02 0.167E+01 0.149E+01 -.471E+01 -.393E-02 -.530E-03 -.185E-02
-.772E+01 0.295E+02 0.956E+00 0.840E+01 -.318E+02 -.758E+00 -.799E+00 0.266E+01 -.217E+00 -.298E-02 -.691E-02 0.215E-03
0.175E+02 -.176E+02 0.115E+02 -.275E+02 0.305E+02 -.174E+02 0.102E+02 -.130E+02 0.597E+01 0.627E-03 0.691E-03 -.400E-03
-.796E+00 -.638E+01 0.910E+01 0.482E+00 0.633E+01 -.969E+01 0.479E+00 0.571E-01 0.927E+00 0.532E-02 -.346E-02 0.358E-02
0.137E+02 0.541E+01 0.136E+02 -.194E+02 -.859E+01 -.284E+02 0.603E+01 0.333E+01 0.155E+02 0.416E-02 0.175E-02 0.142E-02
0.139E+02 -.176E+02 0.185E+02 -.250E+02 0.265E+02 -.285E+02 0.111E+02 -.901E+01 0.997E+01 -.270E-02 0.755E-02 0.649E-03
0.393E+01 0.377E+01 0.261E+02 -.332E+01 -.839E+01 -.418E+02 -.660E+00 0.480E+01 0.165E+02 0.653E-02 -.111E-03 -.159E-02
-.201E+02 0.670E+01 -.126E+01 0.352E+02 -.954E+01 -.765E+01 -.151E+02 0.286E+01 0.893E+01 -.585E-03 -.801E-03 0.885E-03
0.205E+02 0.171E+02 -.570E+02 -.223E+02 -.187E+02 0.623E+02 0.199E+01 0.183E+01 -.587E+01 -.390E-02 -.918E-03 -.179E-02
-.180E+02 -.414E+01 0.107E+02 0.186E+02 0.356E+01 -.107E+02 -.811E+00 0.685E+00 0.140E+00 0.352E-03 0.602E-03 0.353E-02
-.757E+01 0.310E+02 -.146E+02 0.793E+01 -.315E+02 0.146E+02 -.413E+00 0.824E+00 -.320E-01 -.943E-03 -.260E-02 0.670E-02
0.701E+01 -.577E+01 0.780E-01 -.793E+01 0.644E+01 0.841E+00 0.108E+01 -.772E+00 -.108E+01 -.280E-02 0.411E-02 0.120E-01
0.119E+01 -.168E+02 -.161E+02 -.121E+01 0.169E+02 0.156E+02 0.364E-01 -.157E-01 0.537E+00 -.323E-02 -.179E-03 0.194E-02
0.318E+02 -.470E+01 -.215E+02 -.361E+02 0.554E+01 0.241E+02 0.441E+01 -.858E+00 -.262E+01 0.268E-02 -.507E-03 -.175E-02
-.127E+01 -.223E+01 -.726E+00 0.124E+01 0.215E+01 0.746E+00 0.202E-02 0.231E-01 -.309E-02 -.500E-03 -.574E-03 0.453E-03
0.191E+01 0.232E+01 -.541E+00 -.197E+01 -.234E+01 0.546E+00 0.490E-02 0.657E-02 0.242E-01 0.559E-03 0.104E-03 -.161E-03
0.189E+01 -.165E+01 -.316E+01 -.192E+01 0.149E+01 0.299E+01 0.170E-01 -.157E-01 -.375E-01 0.109E-02 -.167E-02 0.679E-03
0.105E+02 -.191E+02 -.221E+01 -.120E+02 0.226E+02 0.309E+01 0.161E+01 -.392E+01 -.923E+00 -.903E-03 -.127E-02 -.452E-04
0.595E+00 -.636E+01 -.383E+01 -.463E+00 0.607E+01 0.370E+01 -.737E-01 0.681E-01 -.524E-01 0.167E-03 0.233E-03 0.135E-02
-.122E+01 -.414E+01 -.240E+01 0.122E+01 0.410E+01 0.240E+01 -.182E-01 0.105E-01 -.124E-01 0.732E-04 0.245E-03 0.251E-03
0.284E+01 -.104E+02 -.342E+02 -.297E+01 0.115E+02 0.382E+02 0.140E+00 -.136E+01 -.468E+01 0.183E-02 0.741E-04 0.421E-04
-.238E+01 0.490E+01 0.620E+01 0.380E+01 -.826E+01 -.705E+01 -.149E+01 0.347E+01 0.897E+00 -.917E-03 -.108E-02 -.153E-04
0.641E+01 0.163E+01 -.129E+01 -.621E+01 -.161E+01 0.128E+01 -.333E-01 -.102E-01 -.193E-01 -.583E-03 0.946E-03 0.104E-02
-.240E+02 0.189E+02 -.217E+02 0.272E+02 -.216E+02 0.247E+02 -.321E+01 0.281E+01 -.306E+01 0.869E-05 0.962E-03 0.157E-02
-.122E+02 -.668E+01 -.359E+02 0.136E+02 0.737E+01 0.394E+02 -.177E+01 -.774E+00 -.442E+01 -.281E-03 0.615E-04 -.199E-02
0.132E+02 -.624E+00 0.761E+01 -.166E+02 0.740E+00 -.750E+01 0.391E+01 -.570E-01 0.238E+00 0.566E-03 -.161E-03 0.474E-03
0.970E+00 -.162E+00 0.217E+01 -.950E+00 0.107E+00 -.212E+01 0.222E-02 -.370E-02 0.694E-02 -.481E-03 0.917E-03 -.628E-03
0.158E+01 -.525E+00 0.192E+01 -.157E+01 0.544E+00 -.191E+01 0.382E-02 0.145E-01 0.122E-01 -.444E-04 -.599E-03 -.416E-03
-.154E+01 -.320E+01 -.189E+01 0.141E+01 0.291E+01 0.177E+01 0.121E-01 -.165E-01 -.505E-01 -.172E-04 -.224E-04 0.290E-04
0.295E+01 0.535E-01 -.838E+00 -.286E+01 0.121E-02 0.816E+00 0.331E-01 0.172E-01 -.151E-01 0.713E-03 0.646E-03 0.549E-03
-.369E+01 -.635E+00 0.306E+01 0.368E+01 0.452E+00 -.284E+01 -.172E-01 -.148E-01 0.235E-01 -.603E-03 -.203E-03 0.443E-03
-.226E+00 0.562E+00 0.302E+01 0.274E+00 -.556E+00 -.301E+01 -.761E-02 0.114E-01 0.234E-01 0.759E-04 -.344E-03 -.563E-03
0.149E+01 -.264E+01 -.980E+00 -.149E+01 0.263E+01 0.980E+00 -.958E-03 -.393E-02 -.854E-02 0.834E-03 -.627E-04 -.537E-03
-.223E+01 -.334E+01 0.153E+01 0.207E+01 0.350E+01 -.170E+01 -.222E-01 0.677E-02 -.590E-01 -.137E-02 0.183E-02 -.519E-03
-.769E+01 -.436E+01 -.163E+02 0.798E+01 0.442E+01 0.180E+02 -.601E+00 -.250E+00 -.192E+01 0.104E-02 0.199E-04 0.185E-02
-.186E+02 0.785E+00 0.172E+02 0.213E+02 -.109E+01 -.189E+02 -.306E+01 0.330E+00 0.177E+01 0.113E-02 -.135E-03 0.246E-03
-.214E+02 0.293E+02 -.123E+02 0.243E+02 -.330E+02 0.141E+02 -.298E+01 0.385E+01 -.181E+01 -.647E-03 0.126E-02 -.539E-03
-----------------------------------------------------------------------------------------------
-.116E+02 0.758E+00 -.301E+02 -.355E-14 0.497E-13 -.231E-13 0.116E+02 -.759E+00 0.301E+02 -.125E-02 0.288E-02 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.005097 0.054374 0.070863
20.38918 2.94052 6.67373 -0.084065 0.075341 0.652594
8.60932 2.26229 10.76762 -0.130938 0.310340 -0.017953
21.91829 7.82770 1.22651 0.094776 -0.100161 0.050887
3.06583 15.20249 7.81372 0.170348 0.008554 0.337341
3.29117 11.94151 10.41379 0.285710 0.154747 0.753032
15.07872 11.73303 9.24889 0.007981 -0.064646 -0.007228
0.65637 9.90011 5.65704 -0.046604 0.175496 0.734833
11.64804 4.83546 3.10328 -0.016647 0.025878 0.013575
19.88592 2.60173 8.33345 0.246128 0.248252 -0.523906
16.84330 5.02592 12.33028 -0.205328 0.101687 0.140558
14.80321 2.52580 0.41108 -0.057824 0.318923 -0.065158
8.82815 7.94566 13.03356 0.148152 -0.104483 -0.148029
8.24206 10.29015 17.22706 0.016230 0.028816 0.037773
10.68005 5.02367 3.68319 0.029754 -0.023774 -0.052564
10.03957 13.97236 1.05934 -0.027682 -0.056110 0.018010
6.06940 3.79566 2.14269 -0.054745 -0.018081 0.028628
3.66453 2.87352 10.72072 -0.010113 -0.185759 -0.208598
7.87962 4.71772 10.78503 0.160053 -0.395076 -0.045913
14.35821 5.73636 14.64015 0.057907 -0.222416 -0.182116
16.70997 9.51545 14.69300 -0.016436 -0.024988 -0.007416
0.62363 10.22828 6.77960 0.003306 -0.200655 -0.721543
8.17420 3.99659 10.62520 -0.069946 0.114625 0.051994
5.09211 7.65302 13.60627 0.166160 0.011364 -0.028222
15.77839 11.12288 9.91542 0.016786 0.103720 -0.061136
3.72217 12.13467 11.49184 -0.345415 -0.087453 -0.861542
11.90372 7.27626 11.85611 0.577836 0.058768 0.349249
15.08360 15.06572 6.76481 0.021675 -0.058428 0.051790
17.91532 8.91625 6.54244 0.014003 0.032342 0.024956
-0.57048 6.22897 8.95802 -0.116369 -0.305966 -0.161619
0.30394 9.58731 12.01072 0.129337 0.072550 -0.036076
6.73264 13.65370 8.51589 -0.030099 -0.198520 0.241993
2.32155 2.15749 3.48891 0.039705 0.016755 0.032303
2.26895 12.67067 0.63410 -0.004770 -0.009257 -0.009016
8.22191 11.37573 10.53682 -0.183957 0.172272 -0.229891
12.29329 7.38637 12.78790 -0.311666 -0.190281 -0.226620
12.67026 7.20728 11.46530 -0.380162 0.028362 0.091043
0.57703 6.97759 1.62592 -0.098178 0.132885 -0.086875
-----------------------------------------------------------------------------------
total drift: 0.016899 0.002114 -0.009037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.9900828208 eV
energy without entropy= -53.5596677327 energy(sigma->0) = -54.51327779
d Force =-0.6233215E-01[-0.835E-01,-0.411E-01] d Energy =-0.6231123E-01-0.209E-04
d Force = 0.3551427E+01[ 0.365E+01, 0.346E+01] d Ewald = 0.3553285E+01-0.186E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.274E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.6503
eigenvalue spectrum of G is187.1950 75.2811 75.2811 57.8669 18.2352 8.4186 4.9154 4.9154 4.9790 4.9790
0.9514 0.6618 0.3983 0.0282 0.6479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1134543E+00 (-0.8981482E+01)
number of electron 88.0000062 magnetization
augmentation part 1.7978202 magnetization
free energy = -0.551035330420E+02 energy without entropy= -0.536850206688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1482522E+02 (-0.5927726E+01)
number of electron 88.0000078 magnetization
augmentation part 3.1073102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.1395
free energy = -0.699287534921E+02 energy without entropy= -0.692356647621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7699512E+01 (-0.1177495E+01)
number of electron 88.0000014 magnetization
augmentation part 0.2097800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1057
0.1715 0.0399
free energy = -0.622292416551E+02 energy without entropy= -0.618862226602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2824348E+01 (-0.1193657E+01)
number of electron 88.0000041 magnetization
augmentation part 1.9376263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0933
0.1841 0.0683 0.0275
free energy = -0.594048933830E+02 energy without entropy= -0.591069552432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1728970E+01 (-0.6198909E+00)
number of electron 88.0000089 magnetization
augmentation part 2.7255381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0895
0.1448 0.1448 0.0342 0.0342
free energy = -0.576759236026E+02 energy without entropy= -0.572637888957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1768041E+01 (-0.2180574E+00)
number of electron 88.0000078 magnetization
augmentation part 2.4972060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0814
0.1503 0.1503 0.0382 0.0382 0.0300
free energy = -0.559078822206E+02 energy without entropy= -0.552187572432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2557252E+00 (-0.1105649E+00)
number of electron 88.0000065 magnetization
augmentation part 2.2911859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0917
0.1922 0.1922 0.0545 0.0545 0.0362 0.0204
free energy = -0.556521569813E+02 energy without entropy= -0.547249282277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2567471E+00 (-0.1941946E+00)
number of electron 88.0000074 magnetization
augmentation part 2.3406923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1004
0.2358 0.2358 0.0702 0.0659 0.0386 0.0386 0.0181
free energy = -0.553954098795E+02 energy without entropy= -0.543852205092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5192210E-01 (-0.2733518E+00)
number of electron 88.0000033 magnetization
augmentation part 1.6501346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0929
0.2303 0.2303 0.0904 0.0518 0.0518 0.0401 0.0303 0.0180
free energy = -0.553434877802E+02 energy without entropy= -0.541480767920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2652600E+00 (-0.1270356E+00)
number of electron 88.0000063 magnetization
augmentation part 1.8622087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0890
0.2280 0.2280 0.1041 0.0597 0.0597 0.0386 0.0386 0.0266 0.0177
free energy = -0.550782277471E+02 energy without entropy= -0.537867672979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1209845E+00 (-0.5980506E-01)
number of electron 88.0000060 magnetization
augmentation part 1.9716514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0904
0.2388 0.2388 0.1354 0.0826 0.0533 0.0533 0.0374 0.0316 0.0177 0.0149
free energy = -0.551992122785E+02 energy without entropy= -0.539557462308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2787567E-01 (-0.8820751E-01)
number of electron 88.0000060 magnetization
augmentation part 2.0650959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0967
0.2575 0.2575 0.1434 0.1434 0.0600 0.0600 0.0397 0.0397 0.0296 0.0179
0.0149
free energy = -0.551713366042E+02 energy without entropy= -0.538727980852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2785334E-01 (-0.7641760E-01)
number of electron 88.0000059 magnetization
augmentation part 1.7556821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
0.2594 0.2594 0.1928 0.1928 0.0921 0.0576 0.0576 0.0385 0.0385 0.0291
0.0178 0.0148
free energy = -0.551991899484E+02 energy without entropy= -0.537985632411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2317371E-01 (-0.6000575E-01)
number of electron 88.0000060 magnetization
augmentation part 1.9366952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1213
0.3045 0.3045 0.2694 0.2694 0.1356 0.0585 0.0585 0.0385 0.0385 0.0382
0.0291 0.0178 0.0148
free energy = -0.552223636621E+02 energy without entropy= -0.538860714789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8376765E-01 (-0.8011643E-01)
number of electron 88.0000074 magnetization
augmentation part 2.1622985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.3220 0.3220 0.3020 0.3020 0.1457 0.0619 0.0568 0.0568 0.0380 0.0380
0.0329 0.0291 0.0178 0.0148
free energy = -0.553061313165E+02 energy without entropy= -0.540763336023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9560425E-01 (-0.9125065E-01)
number of electron 88.0000060 magnetization
augmentation part 1.8226256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1261
0.3534 0.3534 0.2933 0.2933 0.1789 0.0905 0.0568 0.0568 0.0465 0.0376
0.0376 0.0318 0.0294 0.0178 0.0148
free energy = -0.552105270652E+02 energy without entropy= -0.538833066525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2347654E-02 (-0.7648467E-01)
number of electron 88.0000063 magnetization
augmentation part 2.0442216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1364
0.4509 0.4509 0.2698 0.2698 0.2359 0.1230 0.0570 0.0570 0.0608 0.0404
0.0374 0.0374 0.0297 0.0297 0.0178 0.0148
free energy = -0.552081794115E+02 energy without entropy= -0.538541195100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9373880E-02 (-0.2307461E-01)
number of electron 88.0000059 magnetization
augmentation part 1.9455304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1378
0.5014 0.5014 0.2668 0.2668 0.2447 0.1314 0.0573 0.0573 0.0557 0.0557
0.0375 0.0375 0.0367 0.0298 0.0298 0.0178 0.0148
free energy = -0.552175532919E+02 energy without entropy= -0.538819995161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2218337E-01 (-0.2405927E-01)
number of electron 88.0000062 magnetization
augmentation part 1.9574360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.5389 0.5389 0.2659 0.2659 0.2358 0.1395 0.0715 0.0715 0.0568 0.0568
0.0178 0.0148 0.0381 0.0381 0.0362 0.0362 0.0294 0.0294
free energy = -0.551953699206E+02 energy without entropy= -0.538515032752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8554444E-02 (-0.7985547E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9357465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.5801 0.5801 0.2700 0.2700 0.2052 0.2052 0.1576 0.0789 0.0569 0.0569
0.0586 0.0148 0.0178 0.0376 0.0376 0.0392 0.0330 0.0295 0.0295
free energy = -0.551868154766E+02 energy without entropy= -0.537915511590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7886719E-02 (-0.5265835E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9216301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1621
0.6695 0.6695 0.3951 0.2724 0.2724 0.2280 0.1749 0.0914 0.0656 0.0569
0.0569 0.0519 0.0148 0.0178 0.0377 0.0377 0.0384 0.0326 0.0295 0.0295
free energy = -0.551947021955E+02 energy without entropy= -0.538129357459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.3331407E-02 (-0.6215626E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8533803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1706
0.7576 0.7576 0.4895 0.2718 0.2718 0.1969 0.1969 0.1029 0.0667 0.0667
0.0573 0.0573 0.0508 0.0178 0.0148 0.0377 0.0377 0.0386 0.0326 0.0295
0.0295
free energy = -0.551980336027E+02 energy without entropy= -0.537811413357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1193259E-01 (-0.4422854E-02)
number of electron 88.0000060 magnetization
augmentation part 1.8855114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1880
0.9169 0.9169 0.4452 0.2711 0.2711 0.2736 0.2075 0.1965 0.1011 0.0726
0.0572 0.0572 0.0625 0.0493 0.0178 0.0148 0.0377 0.0377 0.0386 0.0326
0.0295 0.0295
free energy = -0.551861010130E+02 energy without entropy= -0.537744374456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.9861233E-02 (-0.4915032E-02)
number of electron 88.0000060 magnetization
augmentation part 1.8976706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
1.1635 1.1635 0.4587 0.4587 0.2714 0.2714 0.1976 0.1976 0.1063 0.0751
0.0572 0.0572 0.0659 0.0589 0.0178 0.0148 0.0490 0.0377 0.0377 0.0386
0.0295 0.0295 0.0326
free energy = -0.551959622463E+02 energy without entropy= -0.537701062816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7136799E-03 (-0.5179373E-02)
number of electron 88.0000060 magnetization
augmentation part 1.8777313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2220
1.2982 1.2982 0.4818 0.4818 0.2715 0.2715 0.1994 0.1994 0.1370 0.0989
0.0706 0.0572 0.0572 0.0643 0.0551 0.0178 0.0148 0.0487 0.0377 0.0377
0.0386 0.0295 0.0295 0.0326
free energy = -0.551952485664E+02 energy without entropy= -0.537663326095E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1760576E-02 (-0.4319490E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9262421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2203
1.3230 1.3230 0.4903 0.4903 0.2713 0.2713 0.2015 0.2015 0.1678 0.1025
0.0739 0.0739 0.0572 0.0572 0.0622 0.0148 0.0178 0.0533 0.0482 0.0377
0.0377 0.0386 0.0326 0.0295 0.0295
free energy = -0.551934879905E+02 energy without entropy= -0.537725107832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4811970E-04 (-0.2198177E-02)
number of electron 88.0000062 magnetization
augmentation part 1.9376956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
1.6603 1.1049 0.5139 0.5139 0.2712 0.2712 0.2518 0.2518 0.1664 0.1446
0.1008 0.0701 0.0572 0.0572 0.0650 0.0583 0.0148 0.0178 0.0508 0.0481
0.0377 0.0377 0.0386 0.0326 0.0295 0.0295
free energy = -0.551934398708E+02 energy without entropy= -0.537817003043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3347475E-04 (-0.1111946E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9242203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2222
1.6807 1.0852 0.5189 0.5189 0.2713 0.2713 0.2608 0.2608 0.1580 0.1580
0.1020 0.0698 0.0698 0.0661 0.0572 0.0572 0.0565 0.0148 0.0178 0.0502
0.0478 0.0377 0.0377 0.0386 0.0326 0.0295 0.0295
free energy = -0.551934733455E+02 energy without entropy= -0.537641836506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2580927E-03 (-0.8919908E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9133860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2183
1.6490 1.0789 0.5197 0.5197 0.2714 0.2714 0.2680 0.2680 0.1741 0.1741
0.1181 0.0928 0.0778 0.0572 0.0572 0.0148 0.0178 0.0640 0.0606 0.0377
0.0377 0.0295 0.0295 0.0326 0.0386 0.0546 0.0500 0.0479
free energy = -0.551937314382E+02 energy without entropy= -0.537634441340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5519253E-03 (-0.5132283E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9011203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
1.6421 1.0669 0.5160 0.5160 0.2715 0.2715 0.2581 0.2581 0.1740 0.1740
0.1534 0.1534 0.1012 0.0707 0.0572 0.0572 0.0631 0.0631 0.0148 0.0178
0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0548 0.0500 0.0478
free energy = -0.551942833635E+02 energy without entropy= -0.537591889744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1859205E-03 (-0.3459251E-03)
number of electron 88.0000061 magnetization
augmentation part 1.9154414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
1.5770 1.1107 0.4310 0.4310 0.3960 0.3960 0.2713 0.2713 0.2464 0.2464
0.1690 0.1451 0.1005 0.0572 0.0572 0.0687 0.0687 0.0148 0.0178 0.0628
0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0571 0.0524 0.0479 0.0501
free energy = -0.551944692840E+02 energy without entropy= -0.537643763149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1747842E-03 (-0.2130887E-03)
number of electron 88.0000061 magnetization
augmentation part 1.9228601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2354
1.4335 1.2717 0.6404 0.6404 0.4723 0.4723 0.2713 0.2713 0.2483 0.2483
0.1673 0.1673 0.1305 0.1000 0.0714 0.0572 0.0572 0.0148 0.0178 0.0666
0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0610 0.0583 0.0536 0.0479
0.0501
free energy = -0.551942944998E+02 energy without entropy= -0.537726056187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5037378E-03 (-0.2568565E-03)
number of electron 88.0000061 magnetization
augmentation part 1.9146801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.6266 1.3273 0.9502 0.9502 0.5428 0.5428 0.2713 0.2713 0.2846 0.2846
0.1917 0.1917 0.1366 0.1001 0.0704 0.0704 0.0572 0.0572 0.0148 0.0178
0.0614 0.0614 0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0544 0.0479
0.0506 0.0498
free energy = -0.551947982376E+02 energy without entropy= -0.537724247477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6941802E-03 (-0.5800165E-03)
number of electron 88.0000059 magnetization
augmentation part 1.8813522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.6650 1.3103 0.9706 0.9706 0.5572 0.5572 0.2713 0.2713 0.2831 0.2831
0.2365 0.1728 0.1513 0.1365 0.1003 0.0699 0.0699 0.0572 0.0572 0.0148
0.0178 0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0612 0.0612 0.0545
0.0479 0.0503 0.0503
free energy = -0.551954924178E+02 energy without entropy= -0.537544154516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1266006E-02 (-0.2693601E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9041890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2625
1.6008 1.4095 0.9610 0.9610 0.5600 0.5600 0.2713 0.2713 0.3248 0.2612
0.2612 0.1774 0.1774 0.1367 0.1003 0.0572 0.0572 0.0738 0.0716 0.0148
0.0178 0.0674 0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0613 0.0606
0.0543 0.0479 0.0503 0.0503
free energy = -0.551942264119E+02 energy without entropy= -0.537691301148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 36) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3829240E-03 (-0.1346222E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9105664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2733
1.9380 1.1313 1.0284 1.0284 0.5852 0.5852 0.3832 0.3832 0.2713 0.2713
0.2460 0.2460 0.1789 0.1789 0.1365 0.1002 0.0148 0.0178 0.0572 0.0572
0.0701 0.0701 0.0295 0.0295 0.0377 0.0377 0.0326 0.0386 0.0613 0.0613
0.0558 0.0544 0.0479 0.0503 0.0503
free energy = -0.551946093358E+02 energy without entropy= -0.537747444467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 37) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2262217E-03 (-0.5445153E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9061711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2875
2.0729 1.0701 1.0701 1.0062 0.6745 0.6745 0.4878 0.4878 0.2713 0.2713
0.3041 0.2493 0.2493 0.1759 0.1759 0.1365 0.1002 0.0148 0.0178 0.0572
0.0572 0.0700 0.0700 0.0377 0.0377 0.0295 0.0295 0.0326 0.0386 0.0613
0.0613 0.0561 0.0543 0.0479 0.0503 0.0503
free energy = -0.551948355575E+02 energy without entropy= -0.537702945747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 38) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.9455120E-04 (-0.5303779E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9054112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
2.1476 1.0853 1.0853 0.8467 0.7963 0.7963 0.5466 0.5466 0.3390 0.2713
0.2713 0.2467 0.2467 0.1763 0.1763 0.1365 0.1002 0.0148 0.0178 0.0572
0.0572 0.0700 0.0700 0.0295 0.0295 0.0377 0.0377 0.0326 0.0386 0.0616
0.0616 0.0606 0.0559 0.0543 0.0479 0.0503 0.0503
free energy = -0.551949301087E+02 energy without entropy= -0.537700467850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 39) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.3578989E-04 (-0.4055592E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9045580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3038
2.1423 1.2744 1.2744 0.8895 0.8895 0.6452 0.5756 0.5756 0.3612 0.3612
0.2713 0.2713 0.2445 0.2445 0.1773 0.1773 0.1365 0.1002 0.0148 0.0178
0.0700 0.0700 0.0572 0.0572 0.0295 0.0295 0.0377 0.0377 0.0326 0.0386
0.0613 0.0613 0.0479 0.0503 0.0503 0.0543 0.0560 0.0573
free energy = -0.551948943189E+02 energy without entropy= -0.537710647448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 40) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2656432E-04 (-0.1826306E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9112676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.4555 1.3738 1.3738 0.9026 0.9026 0.7242 0.5601 0.5601 0.4227 0.4227
0.2713 0.2713 0.3172 0.2481 0.2481 0.1770 0.1770 0.1365 0.1002 0.0148
0.0178 0.0700 0.0700 0.0572 0.0572 0.0295 0.0295 0.0377 0.0377 0.0326
0.0386 0.0613 0.0613 0.0479 0.0503 0.0503 0.0543 0.0560 0.0575
free energy = -0.551948677545E+02 energy without entropy= -0.537744015728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 41) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8347235E-04 (-0.2396926E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9061404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
2.4307 1.5656 1.5656 0.8934 0.8934 0.7591 0.6199 0.6199 0.4660 0.4660
0.2713 0.2713 0.3293 0.2462 0.2462 0.1770 0.1770 0.1365 0.1379 0.1002
0.0148 0.0178 0.0700 0.0700 0.0572 0.0572 0.0295 0.0295 0.0377 0.0377
0.0326 0.0386 0.0613 0.0613 0.0479 0.0503 0.0503 0.0543 0.0560 0.0575
free energy = -0.551949512269E+02 energy without entropy= -0.537699646424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 42) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.2660359E-04 (-0.1512953E-04)
number of electron 88.0000061 magnetization
augmentation part 1.9118408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.4013 1.4783 1.4783 0.9507 0.9507 0.8662 0.6584 0.6584 0.5059 0.5059
0.3474 0.3474 0.2713 0.2713 0.2443 0.2443 0.1775 0.1775 0.1762 0.1365
0.1002 0.0148 0.0178 0.0700 0.0700 0.0572 0.0572 0.0295 0.0295 0.0377
0.0377 0.0326 0.0386 0.0613 0.0613 0.0479 0.0503 0.0503 0.0543 0.0560
0.0575
free energy = -0.551949246233E+02 energy without entropy= -0.537721324972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 43) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3084876E-04 (-0.3958591E-05)
number of electron 88.0000061 magnetization
augmentation part 1.9125679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
2.3896 1.3849 1.3849 1.0128 1.0128 0.9206 0.7541 0.7541 0.5530 0.5530
0.4138 0.4138 0.2713 0.2713 0.3322 0.2456 0.2456 0.1772 0.1772 0.1621
0.1365 0.1002 0.0148 0.0178 0.0700 0.0700 0.0572 0.0572 0.0295 0.0295
0.0377 0.0377 0.0326 0.0386 0.0613 0.0613 0.0479 0.0503 0.0503 0.0543
0.0560 0.0575
free energy = -0.551949554720E+02 energy without entropy= -0.537734302338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 44) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1135718E-04 (-0.2209072E-05)
number of electron 88.0000061 magnetization
augmentation part 1.9124305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
2.5212 1.4088 1.4088 1.2875 1.2875 0.8272 0.8272 0.7699 0.5731 0.5731
0.4732 0.4732 0.2713 0.2713 0.3357 0.3357 0.2450 0.2450 0.1773 0.1773
0.1658 0.1365 0.1002 0.0148 0.0178 0.0700 0.0700 0.0572 0.0572 0.0295
0.0295 0.0377 0.0377 0.0326 0.0386 0.0613 0.0613 0.0479 0.0503 0.0503
0.0543 0.0560 0.0575
free energy = -0.551949668292E+02 energy without entropy= -0.537733125060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 45) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1591195E-04 (-0.4688182E-05)
number of electron 88.0000061 magnetization
augmentation part 1.9108661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3752
2.5484 1.6940 1.5551 1.1416 1.1416 0.8550 0.8550 0.8674 0.5976 0.5976
0.4986 0.4986 0.2713 0.2713 0.3293 0.3293 0.2778 0.2452 0.2452 0.1772
0.1772 0.1643 0.1365 0.1002 0.0148 0.0178 0.0700 0.0700 0.0572 0.0572
0.0295 0.0295 0.0377 0.0377 0.0326 0.0386 0.0613 0.0613 0.0479 0.0503
0.0503 0.0543 0.0560 0.0575
free energy = -0.551949827412E+02 energy without entropy= -0.537721456126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 46) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.5031678E-05 (-0.1207992E-05)
number of electron 88.0000061 magnetization
augmentation part 1.9108661 magnetization
free energy = -0.551949777095E+02 energy without entropy= -0.537725418915E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0564 2 -94.4547 3 -62.7283 4 -62.0838 5 -62.8852
6 -62.0318 7 -62.0254 8 -61.9934 9 -62.0614 10 -60.1843
11 -80.0032 12 -80.0476 13 -79.8638 14 -79.9447 15 -43.3799
16 -41.7908 17 -41.4787 18 -41.4203 19 -43.3551 20 -41.9281
21 -41.6117 22 -43.2249 23 -43.2558 24 -41.7048 25 -43.2876
26 -43.1754 27 -45.9004 28 -41.6276 29 -41.4375 30 -41.7064
31 -41.4907 32 -41.5691 33 -41.4466 34 -41.5518 35 -41.6180
36 -45.3092 37 -45.5142 38 -43.3134
E-fermi : -5.7637 XC(G=0): -2.0895 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6616 2.00000
2 -20.6452 2.00000
3 -20.6269 2.00000
4 -20.6033 2.00000
5 -16.3498 2.00000
6 -16.3107 2.00000
7 -16.2843 2.00000
8 -16.2343 2.00000
9 -16.1880 2.00000
10 -15.5733 2.00000
11 -15.4167 2.00000
12 -15.0215 2.00000
13 -14.2120 2.00000
14 -12.6961 2.00000
15 -11.3468 2.00000
16 -9.2533 2.00000
17 -8.0698 2.00000
18 -8.0398 2.00000
19 -8.0375 2.00000
20 -8.0279 2.00000
21 -8.0230 2.00000
22 -6.1096 2.03457
23 -6.1018 2.03790
24 -6.0886 2.04387
25 -5.9680 2.05444
26 -5.8757 1.80259
27 -5.8715 1.78171
28 -5.8535 1.68179
29 -5.8492 1.65562
30 -5.8463 1.63725
31 -5.8447 1.62744
32 -5.8421 1.61056
33 -5.8392 1.59142
34 -5.8264 1.50312
35 -5.8231 1.47905
36 -5.8173 1.43584
37 -5.8127 1.40090
38 -5.8090 1.37249
39 -5.8072 1.35848
40 -5.7938 1.25134
41 -5.7917 1.23468
42 -5.7820 1.15463
43 -5.7688 1.04345
44 -5.7665 1.02346
45 -5.7590 0.96055
46 -5.7563 0.93714
47 -5.7451 0.84311
48 -5.7388 0.79152
49 -5.7344 0.75482
50 -5.7261 0.68790
51 -5.7208 0.64596
52 -5.7104 0.56640
53 -5.7071 0.54155
54 -5.6987 0.48115
55 -5.6932 0.44259
56 -5.6905 0.42412
57 -5.6853 0.38952
58 -5.6829 0.37428
59 -5.6734 0.31557
60 -5.6716 0.30485
61 -5.6585 0.23207
62 -5.6500 0.18951
63 -5.6479 0.17937
64 -5.6449 0.16544
65 -5.5992 0.00881
66 -5.5611 -0.05286
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.981 27.887 0.000 0.000 0.000 0.000 0.000 0.000
27.887 38.927 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.206 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.207 -0.000 0.001 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.512 0.190 -0.026 0.006 0.010 0.004 0.001 -0.001
0.190 0.025 0.010 -0.009 -0.005 0.001 -0.000 -0.000
-0.026 0.010 0.474 -0.025 -0.031 0.029 -0.001 -0.001
0.006 -0.009 -0.025 0.441 0.009 -0.001 0.027 -0.000
0.010 -0.005 -0.031 0.009 0.511 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 0.000 0.000
0.001 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.84344 -261.17897 -74.19396 -97.93380 -35.20131 -78.48916
Hartree 747.60380 728.23386 807.70299 -59.71425 -17.25446 -62.18046
E(xc) -296.69591 -296.63550 -295.95729 -0.51446 -0.01491 0.05565
Local -1388.63966 -1332.68280 -1612.21842 159.09076 56.43484 133.54130
n-local -19.96159 -16.08075 -20.46249 3.78844 -0.40751 -4.32132
augment 11.54202 11.51299 11.45882 0.03767 0.09796 0.22753
Kinetic 1165.72256 1147.88086 1167.12084 -3.95743 -2.95799 10.81092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3659216 -13.0440099 -10.6432077 0.7969281 0.6966205 -0.3555310
in kB -3.6788327 -4.2219832 -3.4449103 0.2579435 0.2254767 -0.1150755
external PRESSURE = -3.7819087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.250E+01 -.343E+00 0.774E+01 -.253E+01 0.215E+00 -.786E+01 0.183E-01 0.187E+00 0.177E+00 0.969E-02 -.717E-02 0.458E-02
-.203E+02 -.104E+02 0.804E+02 0.182E+02 0.894E+01 -.744E+02 0.212E+01 0.162E+01 -.581E+01 -.113E-01 -.103E-01 0.289E-01
-.856E+01 0.322E+02 0.697E+00 0.947E+01 -.353E+02 -.423E+00 -.107E+01 0.345E+01 -.279E+00 0.434E-02 0.351E-02 -.410E-03
0.175E+02 -.177E+02 0.116E+02 -.276E+02 0.307E+02 -.176E+02 0.102E+02 -.130E+02 0.601E+01 -.605E-02 -.111E-01 -.197E-01
-.662E-01 -.728E+01 0.968E+01 -.305E+00 0.728E+01 -.103E+02 0.577E+00 -.423E-01 0.105E+01 -.303E-03 0.136E-01 -.206E-03
0.142E+02 0.687E+01 0.144E+02 -.201E+02 -.108E+02 -.298E+02 0.591E+01 0.404E+01 0.155E+02 0.584E-02 0.117E-01 0.699E-02
0.138E+02 -.176E+02 0.186E+02 -.248E+02 0.265E+02 -.287E+02 0.110E+02 -.899E+01 0.101E+02 -.497E-02 0.448E-02 0.864E-03
0.399E+01 0.421E+01 0.271E+02 -.340E+01 -.913E+01 -.432E+02 -.620E+00 0.498E+01 0.164E+02 -.408E-03 -.178E-02 -.869E-02
-.203E+02 0.689E+01 -.129E+01 0.355E+02 -.981E+01 -.765E+01 -.151E+02 0.293E+01 0.892E+01 0.144E-02 -.269E-02 -.919E-03
0.218E+02 0.168E+02 -.588E+02 -.236E+02 -.183E+02 0.640E+02 0.191E+01 0.166E+01 -.521E+01 0.229E-04 -.130E-02 -.102E-01
-.175E+02 -.413E+01 0.989E+01 0.181E+02 0.356E+01 -.989E+01 -.781E+00 0.670E+00 0.136E+00 -.550E-02 -.816E-02 -.622E-03
-.771E+01 0.309E+02 -.145E+02 0.807E+01 -.314E+02 0.145E+02 -.430E+00 0.912E+00 -.580E-01 -.530E-04 0.515E-02 -.737E-02
0.752E+01 -.611E+01 0.127E-01 -.858E+01 0.683E+01 0.936E+00 0.128E+01 -.837E+00 -.109E+01 0.377E-02 -.337E-02 -.526E-02
0.130E+01 -.171E+02 -.159E+02 -.132E+01 0.171E+02 0.154E+02 0.282E-01 -.273E-01 0.541E+00 0.103E-01 0.310E-02 -.513E-02
0.318E+02 -.484E+01 -.216E+02 -.363E+02 0.572E+01 0.242E+02 0.444E+01 -.885E+00 -.264E+01 0.141E-02 -.936E-03 -.430E-03
-.123E+01 -.212E+01 -.713E+00 0.120E+01 0.205E+01 0.734E+00 0.185E-02 0.228E-01 -.311E-02 0.555E-03 0.811E-03 -.552E-03
0.195E+01 0.235E+01 -.574E+00 -.202E+01 -.237E+01 0.579E+00 0.452E-02 0.640E-02 0.242E-01 0.139E-02 -.995E-03 -.943E-04
0.210E+01 -.170E+01 -.314E+01 -.212E+01 0.153E+01 0.296E+01 0.184E-01 -.154E-01 -.382E-01 0.720E-03 -.117E-02 -.162E-02
0.104E+02 -.197E+02 -.215E+01 -.117E+02 0.232E+02 0.306E+01 0.149E+01 -.386E+01 -.917E+00 0.280E-02 -.491E-02 -.553E-03
0.564E+00 -.645E+01 -.359E+01 -.397E+00 0.610E+01 0.351E+01 -.682E-01 0.610E-01 -.472E-01 0.112E-02 -.154E-02 -.183E-02
-.121E+01 -.413E+01 -.239E+01 0.121E+01 0.409E+01 0.240E+01 -.184E-01 0.102E-01 -.124E-01 -.176E-02 -.131E-02 -.793E-03
0.276E+01 -.110E+02 -.349E+02 -.291E+01 0.124E+02 0.395E+02 0.134E+00 -.149E+01 -.493E+01 -.155E-02 0.163E-01 0.516E-01
-.105E+01 0.276E+01 0.669E+01 0.233E+01 -.590E+01 -.761E+01 -.132E+01 0.324E+01 0.937E+00 0.363E-02 -.828E-02 0.300E-03
0.637E+01 0.155E+01 -.123E+01 -.619E+01 -.153E+01 0.122E+01 -.341E-01 -.105E-01 -.199E-01 0.161E-02 -.739E-03 -.870E-03
-.238E+02 0.188E+02 -.219E+02 0.270E+02 -.215E+02 0.249E+02 -.318E+01 0.279E+01 -.308E+01 0.412E-02 -.425E-02 0.587E-02
-.123E+02 -.812E+01 -.369E+02 0.140E+02 0.916E+01 0.414E+02 -.187E+01 -.102E+01 -.476E+01 0.209E-02 0.209E-02 0.324E-02
0.124E+02 -.319E+00 0.816E+01 -.163E+02 0.335E+00 -.838E+01 0.391E+01 0.459E-01 0.482E+00 0.108E-02 -.152E-02 0.433E-03
0.961E+00 -.110E+00 0.216E+01 -.941E+00 0.548E-01 -.211E+01 0.176E-02 -.374E-02 0.682E-02 -.151E-03 0.235E-02 -.127E-03
0.160E+01 -.592E+00 0.196E+01 -.158E+01 0.611E+00 -.194E+01 0.409E-02 0.148E-01 0.123E-01 -.559E-02 -.232E-02 0.100E-02
-.166E+01 -.345E+01 -.187E+01 0.153E+01 0.314E+01 0.175E+01 0.120E-01 -.197E-01 -.524E-01 -.305E-02 -.708E-02 0.315E-02
0.292E+01 0.301E-01 -.842E+00 -.282E+01 0.253E-01 0.822E+00 0.327E-01 0.170E-01 -.148E-01 -.708E-03 -.355E-03 0.151E-02
-.395E+01 -.708E+00 0.305E+01 0.393E+01 0.504E+00 -.281E+01 -.193E-01 -.167E-01 0.248E-01 0.751E-03 0.271E-02 0.684E-03
-.133E+00 0.617E+00 0.284E+01 0.185E+00 -.608E+00 -.284E+01 -.672E-02 0.119E-01 0.218E-01 0.362E-03 -.310E-03 0.134E-02
0.149E+01 -.264E+01 -.974E+00 -.149E+01 0.263E+01 0.976E+00 -.822E-03 -.386E-02 -.867E-02 0.124E-02 0.231E-02 -.253E-02
-.241E+01 -.301E+01 0.125E+01 0.222E+01 0.321E+01 -.146E+01 -.252E-01 0.883E-02 -.597E-01 0.149E-02 -.284E-03 0.115E-02
-.772E+01 -.461E+01 -.175E+02 0.806E+01 0.482E+01 0.198E+02 -.627E+00 -.317E+00 -.228E+01 0.876E-03 -.149E-02 -.293E-03
-.186E+02 0.624E+00 0.179E+02 0.217E+02 -.935E+00 -.199E+02 -.299E+01 0.299E+00 0.189E+01 0.125E-03 -.178E-02 0.109E-02
-.215E+02 0.294E+02 -.125E+02 0.245E+02 -.332E+02 0.143E+02 -.301E+01 0.388E+01 -.184E+01 0.609E-03 -.540E-02 -.351E-02
-----------------------------------------------------------------------------------------------
-.119E+02 -.276E+00 -.291E+02 -.462E-13 0.355E-13 -.178E-13 0.119E+02 0.302E+00 0.290E+02 0.200E-01 -.224E-01 0.410E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004432 0.051826 0.065399
20.36808 2.96571 6.71553 0.057216 0.187425 0.171505
8.61343 2.34490 10.78311 -0.156097 0.366296 -0.006783
21.91904 7.82556 1.22630 0.044999 -0.036030 0.020725
3.15966 15.13199 7.84541 0.204926 -0.027658 0.381882
3.29963 11.93258 10.41596 0.046740 0.074971 0.118924
15.08504 11.72958 9.24409 0.029654 -0.083479 0.012662
0.65397 9.89513 5.66936 -0.034167 0.055413 0.320583
11.64540 4.83431 3.10541 0.049695 0.013633 -0.026402
19.83866 2.66568 8.34542 0.098471 0.159709 -0.034299
16.88182 5.01450 12.32173 -0.202913 0.099377 0.134764
14.80170 2.53145 0.41550 -0.064095 0.350499 -0.074385
8.85302 7.90150 13.06375 0.228254 -0.119220 -0.150251
8.24067 10.27607 17.23688 0.013894 0.025170 0.039484
10.68036 5.02613 3.68286 -0.037121 -0.010616 -0.013558
10.04904 13.98183 1.06092 -0.025900 -0.052571 0.016310
6.06794 3.79505 2.14266 -0.058319 -0.019466 0.028823
3.73481 2.80392 10.73509 -0.002136 -0.190864 -0.214014
7.88915 4.69899 10.78879 0.151916 -0.412568 -0.010976
14.35567 5.72001 14.63348 0.098780 -0.285288 -0.134117
16.70989 9.51653 14.69370 -0.015988 -0.024658 -0.007680
0.62482 10.22934 6.76908 -0.010434 -0.079764 -0.299540
8.17136 3.96740 10.62315 -0.039438 0.090025 0.017887
5.09098 7.65067 13.60803 0.149130 0.007779 -0.025126
15.78083 11.12030 9.91739 -0.004377 0.119646 -0.080338
3.71084 12.16194 11.46245 -0.099583 0.019032 -0.253561
11.92672 7.27753 11.88278 -0.007745 0.059613 0.257786
15.08309 15.07353 6.75890 0.021044 -0.056434 0.049658
17.91719 8.91610 6.54212 0.015524 0.031893 0.025572
-0.66366 6.25056 8.89830 -0.122000 -0.332869 -0.169054
0.29709 9.58526 12.00966 0.126992 0.072077 -0.033342
6.71935 13.61602 8.50999 -0.038154 -0.218252 0.260504
2.32690 2.16859 3.46724 0.045362 0.020360 0.020763
2.26647 12.67225 0.64164 -0.004879 -0.009088 -0.009160
8.20321 11.43496 10.49620 -0.208734 0.210603 -0.264385
12.23534 7.39601 12.77840 -0.288737 -0.110715 0.060025
12.66118 7.21574 11.45863 0.082480 -0.014624 -0.138883
0.57577 6.97926 1.62698 -0.048689 0.068817 -0.057400
-----------------------------------------------------------------------------------
total drift: 0.020263 0.003748 0.013509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.1949777095 eV
energy without entropy= -53.7725418915 energy(sigma->0) = -54.72083244
d Force = 0.2033592E+00[ 0.182E+00, 0.224E+00] d Energy = 0.2048949E+00-0.154E-02
d Force =-0.1007133E+02[-0.105E+02,-0.969E+01] d Ewald =-0.1007257E+02 0.124E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.105E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 85.4088
eigenvalue spectrum of G is968.2003126.4146 61.6703 42.5933 42.5933 13.3883 6.2532 6.2532 4.2077 3.6205
3.6205 0.1331 0.9980 0.4521 0.7339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.6613097E-01 (-0.3079589E+01)
number of electron 88.0000063 magnetization
augmentation part 1.9986736 magnetization
free energy = -0.552611137161E+02 energy without entropy= -0.538965794301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1598801E+02 (-0.3049801E+01)
number of electron 88.0000021 magnetization
augmentation part 0.1507585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0582
0.0582
free energy = -0.712491252463E+02 energy without entropy= -0.706819855687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9965632E+01 (-0.5555143E+00)
number of electron 88.0000061 magnetization
augmentation part 2.0836351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0714
0.0873 0.0555
free energy = -0.612834931612E+02 energy without entropy= -0.606537120166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1973901E+01 (-0.8492002E+00)
number of electron 88.0000040 magnetization
augmentation part 1.8661730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0694
0.0865 0.0865 0.0352
free energy = -0.593095919035E+02 energy without entropy= -0.584910772144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1073587E+01 (-0.5191420E+00)
number of electron 88.0000064 magnetization
augmentation part 2.0520807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0778
0.1143 0.1143 0.0482 0.0342
free energy = -0.582360044902E+02 energy without entropy= -0.572906675047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2214509E+01 (-0.4131950E+00)
number of electron 88.0000065 magnetization
augmentation part 1.9824844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0884
0.1457 0.1457 0.0769 0.0414 0.0323
free energy = -0.560214952952E+02 energy without entropy= -0.549168474212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2707242E+00 (-0.3853994E+00)
number of electron 88.0000056 magnetization
augmentation part 1.8359955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.2318 0.2318 0.0819 0.0491 0.0300 0.0300
free energy = -0.562922195330E+02 energy without entropy= -0.551705156161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3666119E+00 (-0.3363498E+00)
number of electron 88.0000064 magnetization
augmentation part 1.4720284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1062
0.2550 0.2550 0.0717 0.0717 0.0367 0.0338 0.0195
free energy = -0.559256076822E+02 energy without entropy= -0.547591475765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6121127E+00 (-0.1424316E+00)
number of electron 88.0000058 magnetization
augmentation part 1.7081474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0990
0.2558 0.2558 0.0761 0.0761 0.0417 0.0351 0.0321 0.0194
free energy = -0.553134950257E+02 energy without entropy= -0.540111856276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4625439E-01 (-0.9444009E-01)
number of electron 88.0000073 magnetization
augmentation part 2.0434387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1022
0.2684 0.2684 0.1123 0.0776 0.0776 0.0407 0.0300 0.0270 0.0181
free energy = -0.553597494158E+02 energy without entropy= -0.541641441989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4970182E-01 (-0.1059604E+00)
number of electron 88.0000060 magnetization
augmentation part 1.7939082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1055
0.2880 0.2880 0.1400 0.0901 0.0901 0.0524 0.0351 0.0325 0.0215 0.0172
free energy = -0.553100476006E+02 energy without entropy= -0.539568575764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1122970E+00 (-0.1289670E+00)
number of electron 88.0000051 magnetization
augmentation part 1.5057565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1147
0.3216 0.3216 0.1721 0.1721 0.0802 0.0615 0.0377 0.0327 0.0234 0.0217
0.0171
free energy = -0.554223445708E+02 energy without entropy= -0.540035608273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1574879E+00 (-0.1131957E+00)
number of electron 88.0000068 magnetization
augmentation part 1.8915778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1216
0.3402 0.3402 0.2214 0.2214 0.0752 0.0752 0.0538 0.0380 0.0323 0.0238
0.0208 0.0171
free energy = -0.552648567183E+02 energy without entropy= -0.539462617710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3059213E-01 (-0.3777362E-01)
number of electron 88.0000061 magnetization
augmentation part 1.7167571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
0.3493 0.3493 0.2556 0.2556 0.0808 0.0808 0.0581 0.0441 0.0366 0.0328
0.0234 0.0210 0.0171
free energy = -0.552954488466E+02 energy without entropy= -0.539218101936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5101280E-01 (-0.5253953E-01)
number of electron 88.0000068 magnetization
augmentation part 2.0290054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1239
0.3589 0.3589 0.2688 0.2688 0.1051 0.0763 0.0763 0.0537 0.0391 0.0327
0.0348 0.0235 0.0209 0.0171
free energy = -0.552444360418E+02 energy without entropy= -0.539396259727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1267959E-01 (-0.2719335E-01)
number of electron 88.0000066 magnetization
augmentation part 2.0045778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.3768 0.3768 0.3301 0.3301 0.2151 0.0821 0.0821 0.0660 0.0522 0.0386
0.0332 0.0332 0.0234 0.0209 0.0171
free energy = -0.552317564485E+02 energy without entropy= -0.538695591208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4181586E-01 (-0.2805932E-01)
number of electron 88.0000064 magnetization
augmentation part 1.8864369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1524
0.4873 0.4873 0.3585 0.3585 0.2331 0.0925 0.0767 0.0767 0.0536 0.0484
0.0383 0.0331 0.0331 0.0234 0.0209 0.0171
free energy = -0.552735723075E+02 energy without entropy= -0.538972259072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2201081E-01 (-0.2382875E-01)
number of electron 88.0000062 magnetization
augmentation part 1.8356031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1572
0.5814 0.5814 0.3484 0.3484 0.2106 0.1240 0.0775 0.0775 0.0605 0.0550
0.0414 0.0382 0.0329 0.0329 0.0234 0.0209 0.0171
free energy = -0.552515615000E+02 energy without entropy= -0.538512398968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1814846E-01 (-0.1043585E-01)
number of electron 88.0000062 magnetization
augmentation part 1.8700917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.9217 0.5872 0.3422 0.3422 0.2078 0.2078 0.0802 0.0802 0.0775 0.0564
0.0492 0.0171 0.0209 0.0234 0.0388 0.0330 0.0330 0.0367
free energy = -0.552334130374E+02 energy without entropy= -0.538124212749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2829276E-03 (-0.9567425E-02)
number of electron 88.0000063 magnetization
augmentation part 1.8513728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1866
1.2012 0.5711 0.3452 0.3452 0.2355 0.2355 0.0899 0.0795 0.0795 0.0604
0.0543 0.0464 0.0171 0.0209 0.0234 0.0386 0.0328 0.0328 0.0362
free energy = -0.552336959650E+02 energy without entropy= -0.538445259339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1045460E-02 (-0.6979194E-02)
number of electron 88.0000062 magnetization
augmentation part 1.9063207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
1.3308 0.3503 0.3503 0.3931 0.3931 0.1969 0.1561 0.0801 0.0801 0.0774
0.0584 0.0519 0.0171 0.0209 0.0234 0.0426 0.0383 0.0329 0.0329 0.0351
free energy = -0.552347414253E+02 energy without entropy= -0.537819984274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3827631E-02 (-0.2791212E-02)
number of electron 88.0000064 magnetization
augmentation part 1.9373240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
1.3830 0.4627 0.4627 0.3511 0.3511 0.1864 0.1864 0.0814 0.0814 0.0718
0.0718 0.0524 0.0510 0.0171 0.0209 0.0234 0.0410 0.0384 0.0328 0.0328
0.0355
free energy = -0.552385690561E+02 energy without entropy= -0.538379648656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2944765E-02 (-0.3140575E-02)
number of electron 88.0000064 magnetization
augmentation part 1.9209517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
1.4131 0.5184 0.5184 0.3471 0.3471 0.1933 0.1933 0.0952 0.0952 0.0788
0.0788 0.0567 0.0535 0.0467 0.0171 0.0209 0.0234 0.0390 0.0378 0.0328
0.0328 0.0351
free energy = -0.552356242907E+02 energy without entropy= -0.538238876646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2236213E-02 (-0.2391132E-02)
number of electron 88.0000066 magnetization
augmentation part 1.9839692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
1.4316 0.5603 0.5603 0.3435 0.3435 0.2037 0.2037 0.1600 0.0896 0.0786
0.0786 0.0604 0.0584 0.0500 0.0171 0.0209 0.0234 0.0432 0.0382 0.0329
0.0329 0.0353 0.0353
free energy = -0.552333880777E+02 energy without entropy= -0.538404495674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4035729E-02 (-0.1797149E-02)
number of electron 88.0000065 magnetization
augmentation part 1.9443742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1989
1.4821 0.4801 0.4801 0.3434 0.3434 0.3676 0.2333 0.2333 0.1240 0.0796
0.0796 0.0827 0.0604 0.0552 0.0493 0.0171 0.0209 0.0234 0.0428 0.0383
0.0328 0.0328 0.0356 0.0346
free energy = -0.552293523490E+02 energy without entropy= -0.538444156478E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1674660E-02 (-0.1020009E-02)
number of electron 88.0000064 magnetization
augmentation part 1.9235204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2198
1.6414 0.8256 0.5098 0.5098 0.3412 0.3412 0.2181 0.2181 0.1390 0.0864
0.0793 0.0793 0.0636 0.0604 0.0537 0.0490 0.0171 0.0209 0.0234 0.0426
0.0383 0.0328 0.0328 0.0356 0.0345
free energy = -0.552310270086E+02 energy without entropy= -0.538209025452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2532303E-03 (-0.1333000E-02)
number of electron 88.0000063 magnetization
augmentation part 1.8828320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2283
1.7856 0.9396 0.5395 0.5395 0.3412 0.3412 0.2152 0.2152 0.1546 0.1232
0.0797 0.0797 0.0822 0.0638 0.0561 0.0539 0.0481 0.0171 0.0209 0.0234
0.0428 0.0383 0.0328 0.0328 0.0356 0.0346
free energy = -0.552312802389E+02 energy without entropy= -0.538148823879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1499514E-03 (-0.5301221E-03)
number of electron 88.0000063 magnetization
augmentation part 1.8870451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2365
1.9543 1.0259 0.5414 0.5414 0.3420 0.3420 0.2389 0.2221 0.2221 0.1404
0.0797 0.0797 0.0828 0.0761 0.0604 0.0562 0.0525 0.0171 0.0209 0.0234
0.0481 0.0427 0.0383 0.0328 0.0328 0.0356 0.0346
free energy = -0.552314301903E+02 energy without entropy= -0.538107373573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4152101E-03 (-0.6857794E-03)
number of electron 88.0000063 magnetization
augmentation part 1.8866223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2376
2.0943 1.0164 0.5333 0.5333 0.3425 0.3425 0.2963 0.2259 0.2259 0.1461
0.1017 0.0849 0.0795 0.0795 0.0625 0.0588 0.0171 0.0540 0.0209 0.0234
0.0508 0.0475 0.0428 0.0383 0.0328 0.0328 0.0356 0.0346
free energy = -0.552310149802E+02 energy without entropy= -0.538076176859E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6297713E-03 (-0.2650336E-03)
number of electron 88.0000063 magnetization
augmentation part 1.8976874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
2.1397 0.9730 0.5239 0.5239 0.3430 0.3430 0.3061 0.2315 0.2315 0.1906
0.1420 0.0795 0.0795 0.0861 0.0850 0.0634 0.0585 0.0171 0.0541 0.0209
0.0234 0.0505 0.0477 0.0427 0.0383 0.0328 0.0328 0.0356 0.0346
free energy = -0.552303852089E+02 energy without entropy= -0.538107939106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6173429E-03 (-0.1231696E-03)
number of electron 88.0000063 magnetization
augmentation part 1.8981355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
2.1800 0.8908 0.4806 0.4806 0.3434 0.3434 0.3899 0.3899 0.2252 0.2252
0.1444 0.0936 0.0795 0.0795 0.0841 0.0647 0.0171 0.0590 0.0209 0.0234
0.0558 0.0528 0.0498 0.0474 0.0427 0.0383 0.0328 0.0328 0.0356 0.0346
free energy = -0.552310025518E+02 energy without entropy= -0.538122528357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4665392E-04 (-0.7506993E-04)
number of electron 88.0000063 magnetization
augmentation part 1.9017220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2402
2.1835 0.8661 0.5738 0.5738 0.4281 0.4281 0.3431 0.3431 0.2205 0.2205
0.1769 0.1453 0.0946 0.0852 0.0795 0.0795 0.0633 0.0171 0.0591 0.0209
0.0234 0.0550 0.0530 0.0497 0.0476 0.0427 0.0383 0.0328 0.0328 0.0356
0.0346
free energy = -0.552309558979E+02 energy without entropy= -0.538157872346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1922679E-03 (-0.6236981E-04)
number of electron 88.0000063 magnetization
augmentation part 1.8972931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
2.1950 0.7842 0.7334 0.7334 0.4522 0.4522 0.3427 0.3427 0.2227 0.2227
0.2092 0.1457 0.0945 0.0861 0.0795 0.0795 0.0693 0.0644 0.0171 0.0209
0.0234 0.0581 0.0554 0.0524 0.0498 0.0475 0.0427 0.0383 0.0328 0.0328
0.0356 0.0346
free energy = -0.552311481658E+02 energy without entropy= -0.538156867148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8292079E-04 (-0.3066271E-04)
number of electron 88.0000063 magnetization
augmentation part 1.8984828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2595
2.2654 1.0013 1.0013 0.6708 0.4620 0.4620 0.3429 0.3429 0.2513 0.2258
0.2258 0.1685 0.1407 0.0944 0.0846 0.0795 0.0795 0.0171 0.0638 0.0209
0.0234 0.0594 0.0580 0.0547 0.0523 0.0496 0.0475 0.0427 0.0383 0.0328
0.0328 0.0356 0.0346
free energy = -0.552312310866E+02 energy without entropy= -0.538179182308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 35) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1121050E-03 (-0.9232909E-05)
number of electron 88.0000064 magnetization
augmentation part 1.9058416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2632
2.2937 1.0718 1.0718 0.6970 0.4615 0.4615 0.3429 0.3429 0.2279 0.2279
0.2258 0.2258 0.1480 0.1480 0.0944 0.0848 0.0795 0.0795 0.0171 0.0636
0.0209 0.0234 0.0598 0.0575 0.0548 0.0522 0.0496 0.0475 0.0427 0.0383
0.0328 0.0328 0.0356 0.0346
free energy = -0.552311189816E+02 energy without entropy= -0.538212904418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 36) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5653485E-05 ( 0.9500360E-05)
number of electron 88.0000064 magnetization
augmentation part 1.9058416 magnetization
free energy = -0.552311246351E+02 energy without entropy= -0.538196960100E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0578 2 -94.5264 3 -62.7489 4 -62.0831 5 -62.8850
6 -62.0437 7 -62.0207 8 -62.0170 9 -62.0686 10 -60.2470
11 -80.0064 12 -80.0460 13 -79.8687 14 -79.9426 15 -43.3463
16 -41.7911 17 -41.4791 18 -41.4195 19 -43.5171 20 -41.9482
21 -41.6130 22 -43.0969 23 -43.4318 24 -41.7054 25 -43.3113
26 -43.0940 27 -45.8063 28 -41.6246 29 -41.4384 30 -41.7105
31 -41.4919 32 -41.5780 33 -41.4449 34 -41.5506 35 -41.6220
36 -45.1859 37 -45.4373 38 -43.3154
E-fermi : -5.7634 XC(G=0): -2.0851 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6607 2.00000
2 -20.6466 2.00000
3 -20.6257 2.00000
4 -20.6051 2.00000
5 -16.3280 2.00000
6 -16.3118 2.00000
7 -16.2998 2.00000
8 -16.1472 2.00000
9 -16.1323 2.00000
10 -15.4618 2.00000
11 -15.3690 2.00000
12 -15.0319 2.00000
13 -14.2090 2.00000
14 -12.6971 2.00000
15 -11.4767 2.00000
16 -9.3315 2.00000
17 -8.0709 2.00000
18 -8.0396 2.00000
19 -8.0366 2.00000
20 -8.0283 2.00000
21 -8.0201 2.00000
22 -6.1169 2.03141
23 -6.1136 2.03275
24 -6.0933 2.04158
25 -5.9724 2.05835
26 -5.8803 1.82582
27 -5.8704 1.77745
28 -5.8522 1.67545
29 -5.8483 1.65163
30 -5.8462 1.63856
31 -5.8449 1.63009
32 -5.8413 1.60743
33 -5.8381 1.58581
34 -5.8265 1.50558
35 -5.8229 1.47982
36 -5.8164 1.43123
37 -5.8127 1.40317
38 -5.8087 1.37265
39 -5.8061 1.35264
40 -5.7946 1.26037
41 -5.7914 1.23417
42 -5.7825 1.16079
43 -5.7733 1.08374
44 -5.7666 1.02742
45 -5.7593 0.96551
46 -5.7567 0.94369
47 -5.7459 0.85277
48 -5.7395 0.79973
49 -5.7348 0.76111
50 -5.7270 0.69752
51 -5.7191 0.63547
52 -5.7094 0.56064
53 -5.7061 0.53634
54 -5.6994 0.48771
55 -5.6921 0.43727
56 -5.6898 0.42180
57 -5.6850 0.38979
58 -5.6827 0.37491
59 -5.6738 0.31948
60 -5.6716 0.30656
61 -5.6589 0.23573
62 -5.6488 0.18499
63 -5.6439 0.16237
64 -5.6424 0.15570
65 -5.5700 -0.04274
66 -5.5593 -0.05425
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.000 0.000 0.000
27.888 38.927 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.205
0.000 0.001 8.207 0.001 0.001 15.325 0.001 0.002
0.000 0.000 0.001 8.207 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.205 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.512 0.190 -0.026 0.006 0.009 0.004 0.001 -0.001
0.190 0.025 0.010 -0.009 -0.005 0.001 -0.000 -0.000
-0.026 0.010 0.473 -0.023 -0.031 0.029 -0.001 -0.001
0.006 -0.009 -0.023 0.439 0.009 -0.001 0.027 -0.000
0.009 -0.005 -0.031 0.009 0.511 -0.001 -0.000 0.031
0.004 0.001 0.029 -0.001 -0.001 0.002 0.000 0.000
0.001 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.031 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.52453 -261.05679 -76.49945 -96.91754 -28.63898 -81.60531
Hartree 746.58187 726.34971 808.93307 -58.07925 -15.59253 -64.04392
E(xc) -296.63216 -296.57273 -295.87899 -0.50760 0.01399 0.03654
Local -1387.16028 -1329.81513 -1613.08653 155.60637 48.55092 138.70573
n-local -19.46438 -15.86083 -20.53092 3.58001 -0.33737 -4.21267
augment 11.51995 11.53283 11.43424 0.05389 0.08326 0.25359
Kinetic 1164.36506 1146.89870 1167.61560 -3.22910 -3.37672 10.81210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4081763 -12.6179287 -12.1066882 0.5067872 0.7025681 -0.0539309
in kB -3.6925094 -4.0840726 -3.9185982 0.1640329 0.2274018 -0.0174559
external PRESSURE = -3.8983934 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.254E+01 -.321E+00 0.761E+01 -.257E+01 0.184E+00 -.771E+01 0.175E-01 0.195E+00 0.156E+00 0.157E-01 -.356E-02 -.190E-02
-.213E+02 -.733E+01 0.779E+02 0.192E+02 0.613E+01 -.722E+02 0.190E+01 0.130E+01 -.480E+01 0.818E-01 0.258E-01 -.192E+00
-.857E+01 0.322E+02 0.534E+00 0.947E+01 -.352E+02 -.264E+00 -.105E+01 0.334E+01 -.280E+00 -.669E-02 0.662E-02 0.654E-02
0.174E+02 -.178E+02 0.117E+02 -.276E+02 0.307E+02 -.177E+02 0.102E+02 -.130E+02 0.601E+01 0.263E-01 0.112E-01 -.125E-01
0.152E+00 -.750E+01 0.979E+01 -.623E+00 0.754E+01 -.105E+02 0.611E+00 -.688E-01 0.112E+01 0.733E-01 -.127E-01 0.968E-02
0.141E+02 0.788E+01 0.138E+02 -.198E+02 -.124E+02 -.288E+02 0.580E+01 0.468E+01 0.153E+02 0.416E-01 -.374E-03 0.126E-01
0.139E+02 -.177E+02 0.187E+02 -.249E+02 0.267E+02 -.289E+02 0.110E+02 -.899E+01 0.101E+02 -.369E-01 -.501E-02 0.224E-02
0.408E+01 0.452E+01 0.260E+02 -.366E+01 -.984E+01 -.416E+02 -.487E+00 0.549E+01 0.163E+02 0.288E-01 0.453E-02 -.115E-01
-.201E+02 0.689E+01 -.138E+01 0.353E+02 -.981E+01 -.750E+01 -.151E+02 0.294E+01 0.891E+01 -.378E-01 0.974E-02 -.111E-01
0.221E+02 0.146E+02 -.564E+02 -.241E+02 -.160E+02 0.617E+02 0.233E+01 0.167E+01 -.598E+01 -.139E-01 -.110E-01 0.863E-01
-.175E+02 -.411E+01 0.964E+01 0.181E+02 0.350E+01 -.973E+01 -.830E+00 0.685E+00 0.183E+00 -.723E-01 0.336E-01 0.543E-01
-.775E+01 0.309E+02 -.144E+02 0.819E+01 -.315E+02 0.144E+02 -.420E+00 0.911E+00 -.651E-01 -.794E-01 0.307E-02 0.105E-01
0.766E+01 -.622E+01 -.251E-01 -.867E+01 0.693E+01 0.920E+00 0.125E+01 -.830E+00 -.107E+01 -.188E-01 0.291E-02 0.334E-01
0.127E+01 -.172E+02 -.156E+02 -.127E+01 0.172E+02 0.151E+02 0.329E-01 -.365E-01 0.548E+00 -.251E-02 -.575E-02 -.195E-01
0.317E+02 -.484E+01 -.215E+02 -.361E+02 0.569E+01 0.240E+02 0.440E+01 -.881E+00 -.261E+01 -.309E-02 0.102E-02 -.601E-02
-.117E+01 -.208E+01 -.688E+00 0.116E+01 0.202E+01 0.708E+00 0.171E-02 0.229E-01 -.322E-02 -.850E-02 -.617E-02 -.338E-03
0.197E+01 0.236E+01 -.576E+00 -.204E+01 -.239E+01 0.583E+00 0.419E-02 0.620E-02 0.242E-01 0.713E-02 0.128E-02 -.275E-02
0.220E+01 -.173E+01 -.319E+01 -.224E+01 0.155E+01 0.300E+01 0.173E-01 -.167E-01 -.402E-01 0.188E-01 0.749E-04 0.352E-02
0.109E+02 -.203E+02 -.259E+01 -.127E+02 0.247E+02 0.380E+01 0.169E+01 -.414E+01 -.107E+01 0.867E-02 -.246E-01 0.353E-02
0.706E+00 -.646E+01 -.365E+01 -.501E+00 0.610E+01 0.355E+01 -.656E-01 0.586E-01 -.453E-01 -.174E-01 0.491E-02 0.602E-02
-.120E+01 -.415E+01 -.240E+01 0.121E+01 0.411E+01 0.241E+01 -.181E-01 0.104E-01 -.122E-01 -.721E-02 0.252E-02 0.182E-02
0.244E+01 -.120E+02 -.339E+02 -.254E+01 0.134E+02 0.380E+02 0.885E-01 -.158E+01 -.468E+01 0.701E-02 0.528E-02 0.125E-01
-.166E+01 0.348E+01 0.727E+01 0.338E+01 -.748E+01 -.852E+01 -.152E+01 0.354E+01 0.109E+01 0.109E-01 -.401E-01 0.700E-02
0.639E+01 0.150E+01 -.122E+01 -.621E+01 -.148E+01 0.122E+01 -.337E-01 -.105E-01 -.199E-01 0.113E-01 0.249E-03 0.318E-02
-.238E+02 0.188E+02 -.220E+02 0.271E+02 -.215E+02 0.251E+02 -.320E+01 0.281E+01 -.312E+01 -.134E-01 0.429E-02 -.398E-02
-.119E+02 -.937E+01 -.364E+02 0.136E+02 0.105E+02 0.406E+02 -.180E+01 -.119E+01 -.461E+01 0.665E-02 -.293E-02 -.749E-02
0.123E+02 -.483E+00 0.799E+01 -.164E+02 0.537E+00 -.805E+01 0.391E+01 0.162E-01 0.388E+00 -.108E-01 0.286E-03 0.429E-02
0.961E+00 -.493E-01 0.211E+01 -.926E+00 0.669E-02 -.207E+01 0.221E-02 -.311E-02 0.665E-02 -.162E-01 -.728E-02 -.118E-02
0.161E+01 -.639E+00 0.197E+01 -.159E+01 0.648E+00 -.195E+01 0.435E-02 0.149E-01 0.123E-01 -.761E-02 0.672E-02 -.173E-02
-.167E+01 -.353E+01 -.185E+01 0.152E+01 0.318E+01 0.172E+01 0.120E-01 -.229E-01 -.534E-01 0.140E-01 0.214E-01 0.744E-02
0.288E+01 0.162E-01 -.860E+00 -.280E+01 0.374E-01 0.839E+00 0.323E-01 0.172E-01 -.148E-01 0.782E-02 0.224E-02 0.240E-02
-.401E+01 -.713E+00 0.305E+01 0.399E+01 0.500E+00 -.280E+01 -.198E-01 -.177E-01 0.259E-01 0.611E-02 0.411E-02 0.325E-02
-.126E+00 0.657E+00 0.280E+01 0.162E+00 -.647E+00 -.279E+01 -.689E-02 0.120E-01 0.217E-01 0.178E-01 -.497E-03 -.643E-02
0.146E+01 -.263E+01 -.959E+00 -.147E+01 0.263E+01 0.961E+00 -.110E-02 -.383E-02 -.801E-02 0.108E-01 -.185E-02 -.113E-02
-.246E+01 -.287E+01 0.113E+01 0.227E+01 0.309E+01 -.136E+01 -.266E-01 0.104E-01 -.603E-01 0.811E-03 0.220E-02 0.370E-02
-.722E+01 -.462E+01 -.173E+02 0.747E+01 0.482E+01 0.195E+02 -.543E+00 -.307E+00 -.221E+01 -.116E-01 0.405E-03 0.346E-02
-.188E+02 0.687E+00 0.178E+02 0.221E+02 -.104E+01 -.199E+02 -.309E+01 0.321E+00 0.192E+01 -.139E-01 0.168E-02 0.448E-02
-.215E+02 0.294E+02 -.124E+02 0.245E+02 -.332E+02 0.142E+02 -.301E+01 0.389E+01 -.184E+01 0.101E-01 0.151E-02 -.353E-02
-----------------------------------------------------------------------------------------------
-.120E+02 -.850E+00 -.295E+02 -.355E-14 -.711E-14 -.888E-14 0.120E+02 0.817E+00 0.295E+02 0.276E-01 0.358E-01 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004151 0.054197 0.058946
20.37550 2.95681 6.71392 -0.128433 0.120503 0.678963
8.61604 2.35278 10.79341 -0.158006 0.340417 -0.003559
21.91897 7.82549 1.22686 0.041288 -0.030696 0.018126
3.20231 15.13164 7.86433 0.212583 -0.038467 0.403250
3.29055 11.91918 10.39546 0.124503 0.154810 0.311425
15.08831 11.72330 9.24598 -0.016037 -0.040313 -0.032712
0.64634 9.85961 5.66308 -0.038605 0.173576 0.640961
11.64670 4.83372 3.10504 -0.028762 0.029848 0.020108
19.80165 2.70812 8.36413 0.277052 0.246306 -0.540948
16.87759 5.02579 12.32683 -0.218542 0.104443 0.149126
14.79812 2.52378 0.42598 -0.060107 0.348511 -0.078172
8.84302 7.89311 13.08043 0.226796 -0.118203 -0.144844
8.26128 10.26507 17.26615 0.027061 0.024005 0.040620
10.67843 5.02728 3.68381 0.040757 -0.026499 -0.059145
10.05104 13.98259 1.06219 -0.024809 -0.051006 0.016360
6.06725 3.79471 2.14273 -0.059697 -0.020093 0.029091
3.78787 2.76239 10.75474 -0.002661 -0.202555 -0.229383
7.88942 4.68474 10.79190 -0.095255 0.195333 0.149286
14.37855 5.70743 14.61583 0.121698 -0.297070 -0.139091
16.70987 9.51684 14.69397 -0.015213 -0.024541 -0.007413
0.62624 10.23331 6.76658 -0.006681 -0.198939 -0.620572
8.17318 3.98648 10.61855 0.203629 -0.496948 -0.141445
5.08784 7.64836 13.60912 0.151481 0.007560 -0.024341
15.78064 11.11638 9.92018 0.041258 0.075341 -0.032445
3.69945 12.19287 11.44241 -0.177596 -0.047686 -0.449305
11.94121 7.27758 11.87401 -0.148639 0.070598 0.338994
15.08226 15.08530 6.74978 0.020502 -0.053094 0.047495
17.91776 8.91621 6.54215 0.017585 0.031366 0.026614
-0.72139 6.27802 8.86748 -0.123343 -0.349595 -0.172342
0.29484 9.58183 12.00694 0.126543 0.072935 -0.033291
6.71493 13.60144 8.50993 -0.035994 -0.226466 0.271732
2.32922 2.17195 3.46080 0.046069 0.021654 0.019025
2.26444 12.67322 0.64685 -0.004844 -0.009060 -0.008132
8.19434 11.45863 10.47830 -0.219882 0.227334 -0.278578
12.22012 7.39878 12.78696 -0.305138 -0.101034 0.058407
12.66611 7.21276 11.45716 0.230106 -0.030234 -0.228118
0.57564 6.97938 1.62731 -0.044819 0.063763 -0.054691
-----------------------------------------------------------------------------------
total drift: 0.015998 0.003273 0.001822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.2311246351 eV
energy without entropy= -53.8196960100 energy(sigma->0) = -54.76064843
d Force = 0.3367244E-01[ 0.134E-01, 0.539E-01] d Energy = 0.3614693E-01-0.247E-02
d Force = 0.1861619E+01[ 0.192E+01, 0.181E+01] d Ewald = 0.1864407E+01-0.279E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.209E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 77.2481
eigenvalue spectrum of G is613.2433333.7402 72.3260 48.8815 27.5846 27.5846 13.4820 5.4851 5.4851 5.5695
2.8984 0.2024 1.0472 0.4782 0.7137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3256191E+00 (-0.2074279E+02)
number of electron 87.9999983 magnetization
augmentation part 2.0432621 magnetization
free energy = -0.549054998647E+02 energy without entropy= -0.536672280520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3843544E+02 (-0.1155384E+02)
number of electron 88.0000007 magnetization
augmentation part 0.4919764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1057
0.1057
free energy = -0.933409426026E+02 energy without entropy= -0.933851062309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2548333E+02 (-0.2482761E+01)
number of electron 88.0000021 magnetization
augmentation part 1.7536037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1056
0.1056 0.1056
free energy = -0.678576158656E+02 energy without entropy= -0.677777974284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1093133E+01 (-0.9094089E+01)
number of electron 87.9999999 magnetization
augmentation part 2.9507391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1277
0.1819 0.1006 0.1006
free energy = -0.667644824217E+02 energy without entropy= -0.664275276972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2187239E+01 (-0.2216007E+01)
number of electron 87.9999958 magnetization
augmentation part 0.0626232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1137
0.1995 0.1039 0.1039 0.0475
free energy = -0.645772437308E+02 energy without entropy= -0.641602299348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.5607579E+01 (-0.1279902E+01)
number of electron 87.9999983 magnetization
augmentation part 2.5944774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1011
0.1684 0.1043 0.1043 0.0777 0.0507
free energy = -0.589696650906E+02 energy without entropy= -0.584903623042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5212030E+00 (-0.7060936E+00)
number of electron 88.0000013 magnetization
augmentation part 1.6547297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1016
0.1769 0.1769 0.0913 0.0913 0.0452 0.0282
free energy = -0.584484620735E+02 energy without entropy= -0.575821655567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8369284E+00 (-0.2917475E+00)
number of electron 87.9999989 magnetization
augmentation part 2.1869822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1121
0.2375 0.2375 0.0876 0.0876 0.0681 0.0407 0.0254
free energy = -0.576115337058E+02 energy without entropy= -0.568153018302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6757195E+00 (-0.3127617E+00)
number of electron 88.0000009 magnetization
augmentation part 2.0890618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
0.2414 0.2414 0.0919 0.0919 0.0554 0.0554 0.0282 0.0282
free energy = -0.569358142007E+02 energy without entropy= -0.558767365338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3364272E+00 (-0.1445142E+00)
number of electron 87.9999988 magnetization
augmentation part 2.2367695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1093
0.2675 0.2675 0.1001 0.1001 0.0713 0.0591 0.0591 0.0297 0.0297
free energy = -0.565993869741E+02 energy without entropy= -0.556079918726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2529870E+00 (-0.2714657E+00)
number of electron 88.0000024 magnetization
augmentation part 1.5163836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.4031 0.4031 0.1460 0.1460 0.0698 0.0678 0.0678 0.0362 0.0256 0.0198
free energy = -0.568523739439E+02 energy without entropy= -0.558340985605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1151519E+01 (-0.2307342E+00)
number of electron 87.9999990 magnetization
augmentation part 1.4571062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1329
0.4109 0.4109 0.1481 0.1481 0.0812 0.0704 0.0704 0.0379 0.0379 0.0253
0.0205
free energy = -0.557008550015E+02 energy without entropy= -0.543847315681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2593358E+00 (-0.1088450E+00)
number of electron 87.9999997 magnetization
augmentation part 1.5829019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1400
0.4480 0.4480 0.1672 0.1672 0.1218 0.0752 0.0752 0.0581 0.0402 0.0322
0.0259 0.0203
free energy = -0.554415192097E+02 energy without entropy= -0.541355009414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1075567E+00 (-0.6372530E-01)
number of electron 87.9999997 magnetization
augmentation part 1.7267952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.4792 0.4792 0.1783 0.1783 0.1281 0.0754 0.0754 0.0556 0.0556 0.0351
0.0351 0.0256 0.0204
free energy = -0.553339625542E+02 energy without entropy= -0.540146934611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1937905E+00 (-0.4890421E-01)
number of electron 88.0000001 magnetization
augmentation part 1.5687806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.5240 0.5240 0.2042 0.2042 0.1183 0.1183 0.0790 0.0691 0.0691 0.0374
0.0374 0.0311 0.0258 0.0203
free energy = -0.551401720724E+02 energy without entropy= -0.538441352112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4898600E-01 (-0.8514772E-01)
number of electron 87.9999998 magnetization
augmentation part 1.5979543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
0.6085 0.6085 0.2584 0.2584 0.1412 0.1412 0.0718 0.0718 0.0680 0.0465
0.0369 0.0359 0.0203 0.0258 0.0284
free energy = -0.550911860758E+02 energy without entropy= -0.538297375179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1112156E+00 (-0.1267920E+00)
number of electron 88.0000001 magnetization
augmentation part 1.8044046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1641
0.6288 0.6288 0.2884 0.2884 0.1536 0.1536 0.0730 0.0730 0.0796 0.0713
0.0423 0.0361 0.0361 0.0203 0.0259 0.0270
free energy = -0.549799705096E+02 energy without entropy= -0.535988146772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7276036E-01 (-0.1339383E+00)
number of electron 87.9999998 magnetization
augmentation part 1.8062037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1659
0.6091 0.6091 0.4199 0.2286 0.2286 0.1383 0.1383 0.0718 0.0718 0.0612
0.0612 0.0402 0.0347 0.0347 0.0203 0.0262 0.0264
free energy = -0.550527308701E+02 energy without entropy= -0.537206430945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1092224E+00 (-0.9612533E-01)
number of electron 87.9999994 magnetization
augmentation part 2.0769138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1665
0.6205 0.6205 0.4290 0.2542 0.2542 0.1433 0.1433 0.0860 0.0724 0.0724
0.0637 0.0550 0.0398 0.0349 0.0349 0.0203 0.0262 0.0264
free energy = -0.549435085199E+02 energy without entropy= -0.537835726222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3003221E-01 (-0.5371153E-01)
number of electron 87.9999995 magnetization
augmentation part 2.1142555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1706
0.6487 0.6487 0.4079 0.4079 0.1647 0.1647 0.1703 0.1321 0.0725 0.0725
0.0668 0.0584 0.0440 0.0399 0.0349 0.0349 0.0203 0.0262 0.0264
free energy = -0.549735407297E+02 energy without entropy= -0.538094512731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2615339E-01 (-0.3766914E-01)
number of electron 87.9999995 magnetization
augmentation part 1.9614340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1778
0.6789 0.6789 0.4934 0.4934 0.1865 0.1865 0.1355 0.1355 0.0786 0.0724
0.0724 0.0601 0.0601 0.0419 0.0394 0.0349 0.0349 0.0203 0.0262 0.0264
free energy = -0.549473873426E+02 energy without entropy= -0.537256871175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2900929E-01 (-0.3031779E-01)
number of electron 87.9999998 magnetization
augmentation part 1.7956895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
0.7034 0.7034 0.6182 0.6182 0.2034 0.2034 0.1449 0.1449 0.1310 0.0729
0.0729 0.0647 0.0647 0.0523 0.0415 0.0382 0.0350 0.0350 0.0203 0.0262
0.0264
free energy = -0.549183780503E+02 energy without entropy= -0.535498732716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6707249E-03 (-0.2067991E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8044753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2086
0.8714 0.8714 0.6699 0.6699 0.2056 0.2056 0.1626 0.1626 0.1546 0.0781
0.0721 0.0721 0.0603 0.0603 0.0512 0.0415 0.0380 0.0350 0.0350 0.0203
0.0262 0.0264
free energy = -0.549190487752E+02 energy without entropy= -0.535568664271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1186307E-01 (-0.2499535E-01)
number of electron 87.9999985 magnetization
augmentation part 1.9069723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
1.0958 1.0958 0.6417 0.6417 0.1977 0.1977 0.1928 0.1582 0.1582 0.1265
0.0725 0.0725 0.0716 0.0600 0.0600 0.0498 0.0203 0.0414 0.0350 0.0350
0.0380 0.0262 0.0264
free energy = -0.549071857066E+02 energy without entropy= -0.535249814691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1577611E-01 (-0.3231992E-01)
number of electron 87.9999987 magnetization
augmentation part 1.9337118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2238
1.3546 0.9646 0.6374 0.6374 0.2567 0.1951 0.1951 0.1565 0.1565 0.1474
0.0779 0.0725 0.0725 0.0618 0.0618 0.0543 0.0203 0.0463 0.0415 0.0350
0.0350 0.0379 0.0262 0.0264
free energy = -0.549229618148E+02 energy without entropy= -0.535739626297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1963400E-02 (-0.2965099E-01)
number of electron 87.9999988 magnetization
augmentation part 1.9242956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.3643 0.8989 0.6403 0.6403 0.2848 0.1898 0.1898 0.1575 0.1575 0.1478
0.0777 0.0725 0.0725 0.0635 0.0635 0.0528 0.0528 0.0517 0.0203 0.0415
0.0350 0.0350 0.0380 0.0262 0.0264
free energy = -0.549209984148E+02 energy without entropy= -0.534940634862E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7097934E-02 (-0.6553778E-02)
number of electron 87.9999988 magnetization
augmentation part 1.9394027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2082
1.3513 0.8950 0.6410 0.6410 0.2861 0.1883 0.1883 0.1573 0.1573 0.1466
0.0726 0.0726 0.0760 0.0609 0.0609 0.0508 0.0508 0.0528 0.0203 0.0262
0.0264 0.0350 0.0350 0.0411 0.0411 0.0374
free energy = -0.549139004813E+02 energy without entropy= -0.534896431386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2135713E-02 (-0.2654669E-02)
number of electron 87.9999988 magnetization
augmentation part 1.9411212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2085
1.3305 0.8857 0.6424 0.6424 0.2871 0.1912 0.1912 0.1561 0.1561 0.1399
0.1399 0.1393 0.0789 0.0724 0.0724 0.0619 0.0619 0.0590 0.0525 0.0203
0.0462 0.0415 0.0350 0.0350 0.0380 0.0262 0.0264
free energy = -0.549117647684E+02 energy without entropy= -0.534915471008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7537775E-03 (-0.2920670E-02)
number of electron 87.9999989 magnetization
augmentation part 1.9411790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
1.3017 0.8859 0.6438 0.6438 0.2920 0.2402 0.2402 0.1970 0.1970 0.1564
0.1564 0.1372 0.0723 0.0723 0.0807 0.0755 0.0610 0.0610 0.0203 0.0552
0.0533 0.0262 0.0264 0.0350 0.0350 0.0379 0.0416 0.0451
free energy = -0.549125185459E+02 energy without entropy= -0.534956294510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 30) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3022435E-02 (-0.2630668E-02)
number of electron 87.9999989 magnetization
augmentation part 1.9353128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2178
1.2473 0.9361 0.6447 0.6447 0.3931 0.3931 0.2889 0.2002 0.2002 0.1575
0.1575 0.1491 0.1046 0.0899 0.0724 0.0724 0.0697 0.0605 0.0605 0.0203
0.0535 0.0535 0.0262 0.0264 0.0350 0.0350 0.0379 0.0415 0.0456
free energy = -0.549094961107E+02 energy without entropy= -0.534934493656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 31) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1828805E-02 (-0.2133070E-02)
number of electron 87.9999991 magnetization
augmentation part 1.9107202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
1.1226 1.1226 0.6748 0.6748 0.5460 0.5460 0.2372 0.2372 0.2005 0.2005
0.1532 0.1532 0.1169 0.1169 0.0724 0.0724 0.0782 0.0203 0.0641 0.0613
0.0613 0.0262 0.0264 0.0527 0.0527 0.0350 0.0350 0.0379 0.0415 0.0454
free energy = -0.549076673059E+02 energy without entropy= -0.534669120902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3308958E-02 (-0.2395999E-02)
number of electron 87.9999992 magnetization
augmentation part 1.8897836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
1.3031 1.3031 0.7436 0.7436 0.6477 0.6477 0.2736 0.2736 0.2048 0.2048
0.1541 0.1541 0.1320 0.1242 0.0833 0.0724 0.0724 0.0768 0.0203 0.0614
0.0614 0.0628 0.0262 0.0264 0.0528 0.0528 0.0350 0.0350 0.0379 0.0415
0.0455
free energy = -0.549043583476E+02 energy without entropy= -0.534658748872E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2653543E-02 (-0.3723529E-02)
number of electron 87.9999991 magnetization
augmentation part 1.8870767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
1.4289 1.4289 0.7138 0.7138 0.6818 0.6818 0.2824 0.2824 0.2069 0.2069
0.1558 0.1558 0.1560 0.1224 0.1107 0.0844 0.0724 0.0724 0.0203 0.0650
0.0650 0.0606 0.0606 0.0262 0.0264 0.0350 0.0350 0.0527 0.0527 0.0379
0.0415 0.0455
free energy = -0.549070118910E+02 energy without entropy= -0.534724586721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6074055E-02 (-0.2861227E-02)
number of electron 87.9999991 magnetization
augmentation part 1.9123449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
2.1117 1.0054 0.7019 0.7019 0.6447 0.6447 0.3801 0.3801 0.2429 0.2057
0.2057 0.1545 0.1545 0.1249 0.1249 0.0863 0.0724 0.0724 0.0751 0.0203
0.0642 0.0611 0.0611 0.0262 0.0264 0.0350 0.0350 0.0379 0.0415 0.0455
0.0554 0.0526 0.0526
free energy = -0.549130859457E+02 energy without entropy= -0.535438226914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5528638E-02 (-0.1986266E-02)
number of electron 87.9999993 magnetization
augmentation part 1.9156275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2602
2.1575 0.9847 0.6986 0.6986 0.6109 0.6109 0.4246 0.4246 0.2486 0.2056
0.2056 0.1543 0.1543 0.1288 0.1288 0.0943 0.0834 0.0724 0.0724 0.0757
0.0203 0.0262 0.0264 0.0350 0.0350 0.0613 0.0613 0.0616 0.0379 0.0415
0.0455 0.0546 0.0525 0.0525
free energy = -0.549075573072E+02 energy without entropy= -0.534905355040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3047725E-02 (-0.9522271E-03)
number of electron 87.9999994 magnetization
augmentation part 1.8824844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2585
2.1679 0.9944 0.6965 0.6965 0.5388 0.5388 0.5241 0.5241 0.2471 0.2062
0.2062 0.1539 0.1539 0.1542 0.1542 0.1097 0.0864 0.0724 0.0724 0.0764
0.0203 0.0262 0.0264 0.0627 0.0627 0.0600 0.0600 0.0350 0.0350 0.0379
0.0415 0.0455 0.0525 0.0525 0.0540
free energy = -0.549106050319E+02 energy without entropy= -0.534898576985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 37) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3299009E-04 (-0.7494541E-03)
number of electron 87.9999994 magnetization
augmentation part 1.8454712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
2.1534 1.0459 0.7019 0.7019 0.5951 0.5951 0.5558 0.5558 0.2424 0.2424
0.2039 0.2039 0.1535 0.1535 0.1340 0.1340 0.1190 0.0873 0.0724 0.0724
0.0747 0.0203 0.0262 0.0264 0.0648 0.0612 0.0612 0.0350 0.0350 0.0379
0.0415 0.0455 0.0570 0.0523 0.0523 0.0526
free energy = -0.549106380220E+02 energy without entropy= -0.534705539948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2365584E-02 (-0.4578464E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8569827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2594
2.1575 1.0448 0.7056 0.7056 0.6051 0.6051 0.5672 0.5672 0.2432 0.2432
0.2025 0.2025 0.1536 0.1536 0.1355 0.1355 0.1224 0.0882 0.0203 0.0724
0.0724 0.0262 0.0264 0.0733 0.0733 0.0350 0.0350 0.0379 0.0415 0.0619
0.0619 0.0455 0.0581 0.0581 0.0538 0.0525 0.0525
free energy = -0.549082724378E+02 energy without entropy= -0.534699350476E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 39) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9216562E-03 (-0.2767328E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8725178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2600
2.1723 1.0150 0.7152 0.7152 0.6241 0.6241 0.5916 0.5916 0.2456 0.2456
0.1997 0.1997 0.1951 0.1555 0.1555 0.1408 0.1408 0.1071 0.0868 0.0724
0.0724 0.0203 0.0761 0.0262 0.0264 0.0670 0.0670 0.0610 0.0610 0.0350
0.0350 0.0379 0.0415 0.0455 0.0568 0.0524 0.0524 0.0524
free energy = -0.549073507817E+02 energy without entropy= -0.534758801102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6653220E-03 (-0.6380013E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8965625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
2.1990 0.9247 0.7306 0.7306 0.6143 0.6143 0.5927 0.5927 0.3967 0.3967
0.2986 0.2042 0.2042 0.1542 0.1542 0.1478 0.1478 0.1418 0.1160 0.0873
0.0724 0.0724 0.0203 0.0751 0.0262 0.0264 0.0350 0.0350 0.0379 0.0415
0.0645 0.0611 0.0611 0.0455 0.0596 0.0566 0.0524 0.0524 0.0528
free energy = -0.549066854597E+02 energy without entropy= -0.534722688184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 41) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1548421E-02 (-0.1842713E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8860595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2973
2.3282 1.0413 1.0413 0.7243 0.7243 0.7034 0.7034 0.6351 0.6351 0.4613
0.2958 0.2958 0.2031 0.2031 0.1543 0.1543 0.1505 0.1505 0.1360 0.1145
0.0871 0.0724 0.0724 0.0203 0.0751 0.0262 0.0264 0.0350 0.0350 0.0379
0.0415 0.0643 0.0611 0.0611 0.0455 0.0600 0.0566 0.0524 0.0524 0.0528
free energy = -0.549082338809E+02 energy without entropy= -0.534761237998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 42) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7199076E-03 (-0.5683321E-03)
number of electron 87.9999992 magnetization
augmentation part 1.8970339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
2.4288 1.1659 1.1659 0.7291 0.7291 0.7487 0.7487 0.6526 0.6526 0.4364
0.3977 0.2895 0.2895 0.2032 0.2032 0.1544 0.1544 0.1502 0.1502 0.1360
0.1144 0.0871 0.0724 0.0724 0.0203 0.0751 0.0262 0.0264 0.0350 0.0350
0.0379 0.0415 0.0643 0.0611 0.0611 0.0455 0.0600 0.0566 0.0524 0.0524
0.0528
free energy = -0.549075139733E+02 energy without entropy= -0.534723131440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 43) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6922077E-03 (-0.1012190E-03)
number of electron 87.9999992 magnetization
augmentation part 1.9053994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
2.5287 1.2892 1.2892 0.7299 0.7299 0.7339 0.7339 0.6579 0.6579 0.4603
0.4603 0.3527 0.2933 0.2933 0.2032 0.2032 0.1544 0.1544 0.1501 0.1501
0.1360 0.1144 0.0871 0.0724 0.0724 0.0203 0.0751 0.0262 0.0264 0.0350
0.0350 0.0379 0.0415 0.0643 0.0611 0.0611 0.0455 0.0600 0.0566 0.0524
0.0524 0.0528
free energy = -0.549082061810E+02 energy without entropy= -0.534818545628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 44) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1806702E-03 (-0.4597154E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9051496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
2.5266 1.3036 1.3036 0.7293 0.7293 0.7193 0.7193 0.6591 0.6591 0.4976
0.4976 0.3196 0.3196 0.2835 0.2835 0.2032 0.2032 0.1544 0.1544 0.1501
0.1501 0.1359 0.1144 0.0871 0.0724 0.0724 0.0203 0.0751 0.0262 0.0264
0.0350 0.0350 0.0379 0.0415 0.0643 0.0611 0.0611 0.0455 0.0600 0.0566
0.0524 0.0524 0.0528
free energy = -0.549083868512E+02 energy without entropy= -0.534808682962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 45) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.9497046E-04 (-0.1621653E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9031735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
2.5485 1.3864 1.3864 0.8014 0.8014 0.7263 0.7263 0.6946 0.6946 0.6442
0.6442 0.4152 0.4152 0.3126 0.2947 0.2947 0.2032 0.2032 0.1544 0.1544
0.1501 0.1501 0.1359 0.1144 0.0871 0.0724 0.0724 0.0203 0.0751 0.0262
0.0264 0.0350 0.0350 0.0379 0.0415 0.0643 0.0611 0.0611 0.0455 0.0600
0.0566 0.0524 0.0524 0.0528
free energy = -0.549084818216E+02 energy without entropy= -0.534804608459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 46) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1093555E-03 (-0.3332632E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9032897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
2.5107 1.7619 1.3469 0.8261 0.8261 0.4710 0.4710 0.6391 0.4688 0.4688
0.4759 0.4759 0.3120 0.2643 0.2643 0.2010 0.1323 0.1323 0.1175 0.0874
0.0129 0.0146 0.0188 0.0258 0.0766 0.0738 0.0316 0.0348 0.0368 0.0400
0.0454 0.0454 0.0653 0.0569 0.0569 0.0587 0.0587 0.0528 0.0542 0.0542
free energy = -0.549085911772E+02 energy without entropy= -0.534833429692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 47) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9103125E-04 (-0.1252581E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9011054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3465
2.7507 2.0671 1.1309 0.8290 0.8290 0.7573 0.4569 0.4569 0.5982 0.5982
0.5420 0.4013 0.3437 0.3118 0.2758 0.2758 0.1967 0.1334 0.1334 0.1182
0.0128 0.0143 0.0190 0.0872 0.0257 0.0751 0.0738 0.0322 0.0346 0.0369
0.0655 0.0413 0.0454 0.0454 0.0570 0.0570 0.0590 0.0590 0.0534 0.0534
0.0527
free energy = -0.549086822084E+02 energy without entropy= -0.534825468974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 48) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5776111E-04 (-0.9221176E-05)
number of electron 87.9999992 magnetization
augmentation part 1.8999785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
2.6874 2.0816 1.0629 0.8417 0.8417 0.8279 0.6195 0.6195 0.3830 0.3830
0.5389 0.4197 0.3332 0.2946 0.2946 0.2964 0.2462 0.2057 0.2057 0.1368
0.1221 0.0952 0.0805 0.0123 0.0146 0.0191 0.0735 0.0262 0.0277 0.0654
0.0364 0.0364 0.0372 0.0456 0.0456 0.0568 0.0568 0.0588 0.0560 0.0560
0.0530 0.0545
free energy = -0.549087399695E+02 energy without entropy= -0.534819174109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 49) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1538878E-04 (-0.6782576E-05)
number of electron 87.9999992 magnetization
augmentation part 1.9000594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
2.7813 2.0527 0.8808 0.8808 0.9276 0.9276 0.4990 0.4990 0.6748 0.6748
0.5163 0.4750 0.4750 0.4492 0.3498 0.3062 0.2670 0.2670 0.2168 0.1362
0.1265 0.1073 0.0834 0.0453 0.0453 0.0125 0.0145 0.0189 0.0737 0.0251
0.0361 0.0361 0.0370 0.0654 0.0460 0.0460 0.0561 0.0561 0.0587 0.0564
0.0564 0.0540 0.0532
free energy = -0.549087553583E+02 energy without entropy= -0.534816271814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 50) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3424676E-04 (-0.7222390E-05)
number of electron 87.9999992 magnetization
augmentation part 1.9002154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
2.8289 2.1684 1.5867 1.5867 0.8508 0.8508 0.4332 0.4332 0.6940 0.5991
0.5991 0.5505 0.5505 0.4265 0.4265 0.3433 0.3053 0.2665 0.2665 0.2062
0.1426 0.1426 0.1184 0.0857 0.0130 0.0146 0.0190 0.0234 0.0741 0.0331
0.0334 0.0370 0.0651 0.0604 0.0604 0.0477 0.0477 0.0453 0.0453 0.0589
0.0589 0.0588 0.0532 0.0532
free energy = -0.549087896051E+02 energy without entropy= -0.534809619417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 51) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5987255E-04 (-0.9008398E-05)
number of electron 87.9999992 magnetization
augmentation part 1.9019807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3417
2.3729 2.1260 1.0486 1.0486 0.7048 0.7048 0.5815 0.5815 0.5256 0.5256
0.4060 0.4060 0.3205 0.3205 0.2643 0.2643 0.2051 0.1399 0.1399 0.0868
0.0868 0.0116 0.0157 0.0167 0.0167 0.0258 0.0725 0.0335 0.0391 0.0391
0.0648 0.0648 0.0389 0.0449 0.0594 0.0518 0.0518 0.0522 0.0553 0.0542
free energy = -0.549088494776E+02 energy without entropy= -0.534808343743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 52) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9085518E-05 (-0.5238406E-05)
number of electron 87.9999992 magnetization
augmentation part 1.9019807 magnetization
free energy = -0.549088585631E+02 energy without entropy= -0.534808474767E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0413 2 -94.6835 3 -62.7813 4 -62.0665 5 -62.8522
6 -62.1139 7 -61.9929 8 -62.0398 9 -62.0477 10 -60.3870
11 -79.9841 12 -80.0226 13 -79.8588 14 -79.9311 15 -43.3360
16 -41.7743 17 -41.4654 18 -41.4048 19 -43.4558 20 -41.8969
21 -41.5856 22 -42.8991 23 -43.4228 24 -41.7037 25 -43.3047
26 -42.6877 27 -46.5692 28 -41.5983 29 -41.4230 30 -41.6965
31 -41.4762 32 -41.5487 33 -41.4251 34 -41.5333 35 -41.5860
36 -45.6276 37 -46.1830 38 -43.2998
E-fermi : -5.7481 XC(G=0): -2.0880 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6423 2.00000
2 -20.6294 2.00000
3 -20.6118 2.00000
4 -20.5913 2.00000
5 -16.3151 2.00000
6 -16.2961 2.00000
7 -16.2886 2.00000
8 -16.1989 2.00000
9 -16.0020 2.00000
10 -15.8409 2.00000
11 -15.2176 2.00000
12 -14.7972 2.00000
13 -14.1937 2.00000
14 -12.6829 2.00000
15 -11.5703 2.00000
16 -9.5148 2.00000
17 -8.0574 2.00000
18 -8.0245 2.00000
19 -8.0221 2.00000
20 -8.0133 2.00000
21 -7.9981 2.00000
22 -6.0967 2.03340
23 -6.0929 2.03499
24 -6.0839 2.03893
25 -5.9609 2.06113
26 -5.8591 1.79765
27 -5.8514 1.75848
28 -5.8392 1.68937
29 -5.8327 1.64979
30 -5.8306 1.63673
31 -5.8272 1.61487
32 -5.8230 1.58746
33 -5.8195 1.56412
34 -5.8098 1.49592
35 -5.8063 1.47026
36 -5.8018 1.43669
37 -5.7979 1.40777
38 -5.7929 1.36939
39 -5.7885 1.33459
40 -5.7833 1.29279
41 -5.7776 1.24685
42 -5.7673 1.16228
43 -5.7653 1.14497
44 -5.7514 1.02856
45 -5.7451 0.97494
46 -5.7414 0.94350
47 -5.7291 0.84013
48 -5.7216 0.77793
49 -5.7179 0.74764
50 -5.7122 0.70208
51 -5.7037 0.63427
52 -5.6945 0.56400
53 -5.6882 0.51756
54 -5.6854 0.49723
55 -5.6769 0.43806
56 -5.6748 0.42355
57 -5.6698 0.39049
58 -5.6671 0.37283
59 -5.6581 0.31726
60 -5.6570 0.31108
61 -5.6475 0.25679
62 -5.6338 0.18659
63 -5.6248 0.14568
64 -5.6141 0.10212
65 -5.5829 0.00727
66 -5.5759 -0.00802
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.885 0.000 0.000 0.000 0.001 0.000 0.000
27.885 38.923 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.205
0.001 0.001 8.206 0.000 0.001 15.324 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.001 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.514 0.190 -0.024 0.004 0.010 0.004 0.001 -0.002
0.190 0.025 0.008 -0.007 -0.005 0.001 -0.000 -0.001
-0.024 0.008 0.472 -0.013 -0.028 0.029 -0.001 -0.001
0.004 -0.007 -0.013 0.434 0.009 -0.000 0.027 -0.000
0.010 -0.005 -0.028 0.009 0.521 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -231.10983 -260.89865 -91.48937 -94.09518 -15.81069 -91.50526
Hartree 740.49732 725.09673 807.31015 -55.56831 -9.85341 -68.44510
E(xc) -296.38188 -296.42107 -295.71529 -0.47599 0.07107 -0.01652
Local -1383.40277 -1327.92032 -1598.94434 149.58450 29.62834 153.46768
n-local -19.26482 -16.10324 -20.96140 3.47878 -0.53796 -3.84252
augment 11.55314 11.66006 11.48716 0.05025 0.06578 0.32432
Kinetic 1161.08377 1146.79894 1168.21090 -3.10187 -3.18550 9.90874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1187739 -11.8812671 -14.1958757 -0.1278158 0.3776341 -0.1086706
in kB -3.5988379 -3.8456357 -4.5948102 -0.0413704 0.1222297 -0.0351737
external PRESSURE = -4.0130946 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.232E+01 -.249E+00 0.768E+01 -.232E+01 0.966E-01 -.776E+01 0.351E-02 0.212E+00 0.140E+00 -.605E-02 0.133E-04 0.543E-03
-.248E+02 -.383E+01 0.690E+02 0.230E+02 0.294E+01 -.653E+02 0.132E+01 0.987E+00 -.235E+01 -.144E-01 -.788E-02 0.438E-01
-.815E+01 0.297E+02 0.625E+00 0.882E+01 -.319E+02 -.401E+00 -.813E+00 0.243E+01 -.227E+00 -.289E-02 -.220E-02 -.252E-02
0.176E+02 -.177E+02 0.117E+02 -.278E+02 0.308E+02 -.176E+02 0.102E+02 -.130E+02 0.592E+01 0.374E-03 -.249E-02 0.614E-03
0.748E+00 -.774E+01 0.986E+01 -.117E+01 0.790E+01 -.105E+02 0.692E+00 -.260E+00 0.991E+00 -.157E-01 0.390E-02 0.743E-03
0.132E+02 0.884E+01 0.115E+02 -.182E+02 -.142E+02 -.251E+02 0.547E+01 0.595E+01 0.149E+02 -.114E-01 0.239E-02 -.195E-02
0.141E+02 -.179E+02 0.189E+02 -.252E+02 0.268E+02 -.290E+02 0.110E+02 -.891E+01 0.101E+02 0.813E-02 0.158E-02 -.137E-02
0.456E+01 0.573E+01 0.240E+02 -.443E+01 -.121E+02 -.386E+02 -.144E+00 0.676E+01 0.157E+02 -.464E-02 -.379E-03 -.554E-03
-.203E+02 0.657E+01 -.126E+01 0.354E+02 -.944E+01 -.761E+01 -.151E+02 0.291E+01 0.889E+01 0.305E-02 -.124E-02 0.418E-02
0.239E+02 0.126E+02 -.488E+02 -.267E+02 -.139E+02 0.547E+02 0.340E+01 0.167E+01 -.708E+01 0.154E-01 -.186E-02 -.220E-01
-.165E+02 -.362E+01 0.829E+01 0.172E+02 0.303E+01 -.832E+01 -.898E+00 0.699E+00 0.201E+00 0.227E-01 -.779E-02 -.135E-01
-.843E+01 0.301E+02 -.135E+02 0.876E+01 -.306E+02 0.135E+02 -.398E+00 0.832E+00 -.647E-01 0.126E-01 -.419E-02 0.951E-03
0.630E+01 -.507E+01 0.817E+00 -.733E+01 0.579E+01 0.130E+00 0.125E+01 -.824E+00 -.108E+01 -.728E-02 -.143E-02 -.658E-02
0.118E+01 -.174E+02 -.166E+02 -.121E+01 0.174E+02 0.161E+02 0.379E-01 -.677E-02 0.539E+00 -.527E-02 -.131E-02 0.495E-02
0.318E+02 -.485E+01 -.214E+02 -.361E+02 0.570E+01 0.240E+02 0.441E+01 -.874E+00 -.261E+01 0.169E-02 -.615E-03 0.120E-03
-.129E+01 -.217E+01 -.728E+00 0.126E+01 0.209E+01 0.749E+00 0.220E-02 0.226E-01 -.342E-02 0.985E-03 0.134E-02 0.566E-04
0.197E+01 0.237E+01 -.620E+00 -.203E+01 -.239E+01 0.623E+00 0.452E-02 0.617E-02 0.248E-01 -.265E-02 -.221E-03 0.645E-03
0.265E+01 -.142E+01 -.299E+01 -.264E+01 0.128E+01 0.284E+01 0.162E-01 -.108E-01 -.364E-01 -.499E-02 0.318E-04 -.114E-02
0.128E+02 -.202E+02 -.342E+01 -.159E+02 0.263E+02 0.534E+01 0.237E+01 -.460E+01 -.140E+01 -.297E-02 0.378E-02 -.424E-03
0.621E+00 -.615E+01 -.370E+01 -.434E+00 0.581E+01 0.360E+01 -.686E-01 0.631E-01 -.499E-01 0.228E-02 -.593E-03 0.536E-03
-.119E+01 -.414E+01 -.245E+01 0.119E+01 0.411E+01 0.246E+01 -.197E-01 0.102E-01 -.131E-01 0.272E-02 0.376E-03 0.169E-04
0.172E+01 -.146E+02 -.320E+02 -.173E+01 0.159E+02 0.352E+02 -.123E-01 -.183E+01 -.425E+01 -.108E-02 0.555E-03 0.499E-03
-.456E+01 0.597E+01 0.811E+01 0.772E+01 -.119E+02 -.100E+02 -.226E+01 0.418E+01 0.139E+01 -.291E-02 0.629E-02 -.130E-02
0.653E+01 0.165E+01 -.116E+01 -.633E+01 -.163E+01 0.115E+01 -.335E-01 -.103E-01 -.192E-01 -.378E-02 -.465E-03 -.558E-03
-.241E+02 0.185E+02 -.220E+02 0.274E+02 -.212E+02 0.251E+02 -.325E+01 0.278E+01 -.311E+01 0.208E-02 0.495E-03 -.603E-03
-.105E+02 -.119E+02 -.340E+02 0.115E+02 0.128E+02 0.366E+02 -.150E+01 -.139E+01 -.394E+01 -.341E-02 0.750E-04 -.164E-02
0.141E+02 0.132E+01 0.988E+01 -.197E+02 -.168E+01 -.101E+02 0.453E+01 0.399E+00 0.682E+00 -.103E-02 -.684E-04 -.324E-02
0.906E+00 0.897E-01 0.200E+01 -.893E+00 -.134E+00 -.197E+01 0.251E-02 -.244E-02 0.695E-02 0.358E-02 0.778E-03 0.773E-03
0.167E+01 -.739E+00 0.204E+01 -.166E+01 0.753E+00 -.202E+01 0.369E-02 0.151E-01 0.126E-01 0.212E-02 -.549E-03 0.252E-03
-.154E+01 -.366E+01 -.175E+01 0.141E+01 0.330E+01 0.162E+01 0.127E-01 -.352E-01 -.568E-01 -.719E-03 -.542E-02 -.108E-02
0.287E+01 -.398E-01 -.822E+00 -.277E+01 0.945E-01 0.807E+00 0.311E-01 0.170E-01 -.143E-01 -.451E-03 -.411E-03 0.140E-03
-.416E+01 -.657E+00 0.302E+01 0.411E+01 0.481E+00 -.280E+01 -.255E-01 -.137E-01 0.224E-01 -.256E-02 -.254E-03 -.639E-03
-.479E-01 0.653E+00 0.275E+01 0.103E+00 -.644E+00 -.276E+01 -.726E-02 0.114E-01 0.229E-01 -.331E-02 0.231E-03 0.175E-02
0.157E+01 -.267E+01 -.914E+00 -.157E+01 0.267E+01 0.914E+00 -.197E-02 -.385E-02 -.642E-02 -.267E-02 -.210E-04 0.102E-03
-.256E+01 -.285E+01 0.124E+01 0.238E+01 0.304E+01 -.145E+01 -.231E-01 0.762E-02 -.586E-01 -.101E-02 0.322E-03 -.118E-02
-.494E+01 -.481E+01 -.177E+02 0.496E+01 0.510E+01 0.201E+02 -.272E+00 -.365E+00 -.223E+01 0.718E-03 0.720E-03 0.549E-03
-.215E+02 -.906E+00 0.160E+02 0.266E+02 0.862E+00 -.182E+02 -.399E+01 0.368E-01 0.175E+01 0.305E-02 0.124E-03 -.356E-02
-.215E+02 0.295E+02 -.123E+02 0.245E+02 -.333E+02 0.140E+02 -.302E+01 0.390E+01 -.182E+01 -.491E-02 0.478E-02 -.223E-02
-----------------------------------------------------------------------------------------------
-.129E+02 -.171E+01 -.308E+02 0.107E-13 0.426E-13 -.711E-14 0.129E+02 0.172E+01 0.308E+02 -.247E-01 -.116E-01 -.488E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.000747 0.059599 0.053772
20.43783 2.97298 6.73363 -0.489215 0.092126 1.360970
8.63393 2.30488 10.81051 -0.150299 0.249941 -0.006277
21.91903 7.82589 1.23174 0.038574 -0.025501 0.013609
3.25180 15.07382 7.81131 0.250845 -0.102170 0.359812
3.31796 11.86033 10.39576 0.488282 0.549428 1.244672
15.08517 11.70314 9.26042 -0.021108 -0.030784 -0.042279
0.63631 9.80102 5.66361 -0.023890 0.413227 1.080109
11.64670 4.83444 3.10803 -0.018190 0.028897 0.013991
19.69871 2.77229 8.39574 0.629023 0.329429 -1.215896
16.89053 5.06390 12.29167 -0.227809 0.108517 0.153863
14.78542 2.47745 0.46589 -0.059524 0.317645 -0.069796
8.77599 7.91500 13.12436 0.212001 -0.112010 -0.143648
8.21645 10.29570 17.20356 0.011151 0.028060 0.038333
10.67770 5.02618 3.68508 0.031312 -0.025935 -0.052668
10.04777 13.97466 1.06464 -0.027219 -0.055303 0.017074
6.07058 3.79540 2.14101 -0.058192 -0.019547 0.029159
3.95730 2.68580 10.87540 0.017660 -0.150502 -0.183194
7.86713 4.67987 10.79461 -0.810362 1.523539 0.525334
14.40231 5.70270 14.61497 0.121094 -0.269477 -0.146854
16.71111 9.51811 14.69485 -0.016014 -0.025713 -0.008512
0.64035 10.27288 6.75546 -0.021749 -0.448422 -1.060412
8.18711 4.05842 10.61189 0.892419 -1.747871 -0.514781
5.05341 7.63460 13.61515 0.163705 0.010546 -0.024772
15.78510 11.10369 9.93181 0.049380 0.060841 -0.019549
3.72445 12.24322 11.46776 -0.527695 -0.440583 -1.380357
11.99126 7.23394 11.81075 -1.077497 0.030622 0.472851
15.07926 15.11881 6.72304 0.019094 -0.045696 0.041842
17.91595 8.91434 6.54114 0.023366 0.028255 0.029991
-0.89771 6.36258 8.76896 -0.119223 -0.401249 -0.188764
0.28374 9.56030 12.00276 0.125301 0.071235 -0.029569
6.69890 13.60802 8.48618 -0.085059 -0.190084 0.244218
2.32990 2.17108 3.45818 0.044783 0.020904 0.021935
2.25612 12.67716 0.66274 -0.004330 -0.008551 -0.006995
8.20180 11.46464 10.47605 -0.208106 0.202802 -0.261337
12.19235 7.38718 12.74624 -0.251161 -0.078061 0.206789
12.73186 7.23992 11.53576 1.119419 -0.007829 -0.500157
0.57622 6.97804 1.62735 -0.041513 0.059675 -0.052507
-----------------------------------------------------------------------------------
total drift: -0.005410 -0.000097 0.003764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.9088585631 eV
energy without entropy= -53.4808474767 energy(sigma->0) = -54.43285487
d Force =-0.3202720E+00[-0.429E+00,-0.211E+00] d Energy =-0.3222661E+00 0.199E-02
d Force = 0.9419904E+01[ 0.976E+01, 0.908E+01] d Ewald = 0.9417065E+01 0.284E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.110E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 89.0582
eigenvalue spectrum of G is753.4944336.0456 64.6098 64.6098 39.3293 31.1223 17.2748 12.9313 5.5104 5.5104
3.0591 0.2312 0.9971 0.6713 0.4767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1018917E+00 (-0.4133144E+01)
number of electron 87.9999965 magnetization
augmentation part 1.9163593 magnetization
free energy = -0.548069577975E+02 energy without entropy= -0.534007183837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4611885E+01 (-0.8108994E+00)
number of electron 88.0000016 magnetization
augmentation part 0.9806665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0404
0.0404
free energy = -0.594188429867E+02 energy without entropy= -0.584821494543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2479452E+01 (-0.9052983E+00)
number of electron 87.9999940 magnetization
augmentation part 3.0677580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0519
0.0731 0.0307
free energy = -0.569393905778E+02 energy without entropy= -0.566710755749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.9107408E+00 (-0.9258084E+00)
number of electron 88.0000007 magnetization
augmentation part 0.8993871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0542
0.1126 0.0293 0.0208
free energy = -0.560286497810E+02 energy without entropy= -0.550208214483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7554344E+00 (-0.4999435E+00)
number of electron 87.9999954 magnetization
augmentation part 1.6774509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0589
0.1502 0.0443 0.0247 0.0163
free energy = -0.552732153842E+02 energy without entropy= -0.541855771263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3093599E+00 (-0.1399692E+00)
number of electron 87.9999972 magnetization
augmentation part 2.0388706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0639
0.1899 0.0626 0.0287 0.0235 0.0147
free energy = -0.549638555247E+02 energy without entropy= -0.536883220058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2073738E+00 (-0.1712971E+00)
number of electron 87.9999969 magnetization
augmentation part 1.8157765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0848
0.3195 0.0921 0.0413 0.0242 0.0176 0.0144
free energy = -0.551712293424E+02 energy without entropy= -0.539263674014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2917996E+00 (-0.1814813E+00)
number of electron 87.9999976 magnetization
augmentation part 2.0208897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.3883 0.1218 0.0521 0.0371 0.0235 0.0175 0.0141
free energy = -0.548794297107E+02 energy without entropy= -0.536571180721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3252418E+00 (-0.1432092E+00)
number of electron 87.9999954 magnetization
augmentation part 1.8926982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1000
0.4575 0.1699 0.0635 0.0395 0.0234 0.0177 0.0151 0.0137
free energy = -0.552046714837E+02 energy without entropy= -0.541764770838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3003051E+00 (-0.5592800E-01)
number of electron 87.9999970 magnetization
augmentation part 1.8674424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1110
0.5520 0.2203 0.0713 0.0451 0.0413 0.0236 0.0177 0.0146 0.0135
free energy = -0.549043664281E+02 energy without entropy= -0.536522602672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9466440E-01 (-0.5428854E-01)
number of electron 87.9999964 magnetization
augmentation part 1.9501285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1124
0.5559 0.2458 0.1016 0.0677 0.0434 0.0398 0.0237 0.0177 0.0145 0.0134
free energy = -0.548097020272E+02 energy without entropy= -0.534577196306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3028997E-01 (-0.4357181E-01)
number of electron 87.9999963 magnetization
augmentation part 1.9780828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1467
0.5732 0.5732 0.2058 0.0713 0.0472 0.0393 0.0348 0.0236 0.0177 0.0145
0.0134
free energy = -0.548399920000E+02 energy without entropy= -0.534406140973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1469954E-01 (-0.5894124E-01)
number of electron 87.9999967 magnetization
augmentation part 1.9128008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1504
0.6423 0.6423 0.2088 0.0724 0.0541 0.0425 0.0402 0.0334 0.0236 0.0177
0.0145 0.0134
free energy = -0.548546915445E+02 energy without entropy= -0.535139043233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4502056E-01 (-0.2473414E-01)
number of electron 87.9999967 magnetization
augmentation part 1.8955905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
0.6722 0.6722 0.2126 0.1072 0.0682 0.0501 0.0380 0.0380 0.0336 0.0236
0.0177 0.0145 0.0134
free energy = -0.548096709834E+02 energy without entropy= -0.533920078507E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1059669E-02 (-0.1146876E-01)
number of electron 87.9999967 magnetization
augmentation part 1.9710307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1636
0.7354 0.7354 0.2659 0.2008 0.0696 0.0600 0.0469 0.0377 0.0377 0.0324
0.0236 0.0177 0.0145 0.0134
free energy = -0.548107306526E+02 energy without entropy= -0.534215465525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8009915E-02 (-0.1216365E-01)
number of electron 87.9999968 magnetization
augmentation part 1.9155949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1849
0.8826 0.8826 0.3800 0.2060 0.0778 0.0728 0.0524 0.0134 0.0145 0.0177
0.0236 0.0437 0.0369 0.0369 0.0322
free energy = -0.548187405672E+02 energy without entropy= -0.533881882374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4208165E-02 (-0.5960204E-02)
number of electron 87.9999969 magnetization
augmentation part 1.8877287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
0.9523 0.9523 0.4192 0.2092 0.0846 0.0846 0.0620 0.0539 0.0134 0.0145
0.0177 0.0236 0.0400 0.0376 0.0376 0.0323
free energy = -0.548145324023E+02 energy without entropy= -0.533954835422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2748667E-03 (-0.5614130E-02)
number of electron 87.9999968 magnetization
augmentation part 1.9286943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
1.1606 1.1606 0.5359 0.2221 0.1814 0.0880 0.0701 0.0520 0.0470 0.0134
0.0145 0.0177 0.0236 0.0376 0.0376 0.0323 0.0352
free energy = -0.548142575356E+02 energy without entropy= -0.533913969132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4108029E-02 (-0.4883035E-02)
number of electron 87.9999969 magnetization
augmentation part 1.8848183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
1.2499 1.2499 0.5993 0.2400 0.1962 0.0875 0.0736 0.0581 0.0533 0.0134
0.0145 0.0177 0.0236 0.0445 0.0373 0.0373 0.0322 0.0346
free energy = -0.548183655642E+02 energy without entropy= -0.533816965785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5035063E-02 (-0.4261838E-02)
number of electron 87.9999968 magnetization
augmentation part 1.9089962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
1.2726 1.2726 0.6481 0.2616 0.2020 0.1090 0.0897 0.0686 0.0531 0.0134
0.0145 0.0177 0.0482 0.0236 0.0412 0.0370 0.0370 0.0323 0.0340
free energy = -0.548133305012E+02 energy without entropy= -0.533879420007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1696930E-03 (-0.2201304E-02)
number of electron 87.9999968 magnetization
augmentation part 1.9053405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.6207 0.9689 0.6969 0.3161 0.2124 0.1737 0.0880 0.0696 0.0616 0.0528
0.0134 0.0145 0.0177 0.0236 0.0453 0.0370 0.0370 0.0380 0.0322 0.0336
free energy = -0.548131608082E+02 energy without entropy= -0.533715905415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7781183E-03 (-0.1226533E-02)
number of electron 87.9999968 magnetization
augmentation part 1.8954581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.7448 0.8178 0.7349 0.4159 0.2284 0.1984 0.0933 0.0933 0.0704 0.0571
0.0523 0.0134 0.0145 0.0177 0.0236 0.0456 0.0374 0.0374 0.0365 0.0322
0.0335
free energy = -0.548123826898E+02 energy without entropy= -0.533774563729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3768466E-03 (-0.4197590E-03)
number of electron 87.9999968 magnetization
augmentation part 1.8993919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2296
1.8153 0.7225 0.7225 0.5700 0.2235 0.2235 0.1430 0.0860 0.0781 0.0694
0.0535 0.0535 0.0134 0.0145 0.0177 0.0236 0.0449 0.0372 0.0372 0.0367
0.0322 0.0335
free energy = -0.548127595364E+02 energy without entropy= -0.533825072732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1224975E-04 (-0.2799833E-03)
number of electron 87.9999969 magnetization
augmentation part 1.8949616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2351
1.8873 0.7333 0.7333 0.6031 0.2693 0.2693 0.1844 0.1052 0.0884 0.0706
0.0655 0.0134 0.0145 0.0177 0.0236 0.0542 0.0519 0.0451 0.0373 0.0373
0.0366 0.0322 0.0335
free energy = -0.548127472867E+02 energy without entropy= -0.533799619325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2415524E-03 (-0.2290126E-03)
number of electron 87.9999968 magnetization
augmentation part 1.8984141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
2.0233 0.8715 0.8715 0.5937 0.4615 0.2639 0.1934 0.1288 0.0837 0.0837
0.0712 0.0134 0.0145 0.0177 0.0598 0.0236 0.0537 0.0517 0.0450 0.0373
0.0373 0.0366 0.0322 0.0335
free energy = -0.548129888391E+02 energy without entropy= -0.533747587032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2059211E-04 (-0.2259645E-03)
number of electron 87.9999968 magnetization
augmentation part 1.9038729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2531
2.0498 0.9149 0.9149 0.5811 0.4913 0.2726 0.1958 0.1316 0.0945 0.0798
0.0798 0.0134 0.0145 0.0177 0.0236 0.0625 0.0625 0.0522 0.0522 0.0450
0.0373 0.0373 0.0366 0.0322 0.0335
free energy = -0.548130094312E+02 energy without entropy= -0.533845923270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1230146E-03 (-0.1075911E-03)
number of electron 87.9999968 magnetization
augmentation part 1.9022982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
2.0798 1.0047 1.0047 0.5830 0.5229 0.3439 0.2108 0.1824 0.1324 0.0839
0.0839 0.0692 0.0629 0.0134 0.0145 0.0177 0.0236 0.0545 0.0517 0.0517
0.0450 0.0373 0.0373 0.0366 0.0322 0.0335
free energy = -0.548128864167E+02 energy without entropy= -0.533773516705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1396148E-03 (-0.7998629E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9004191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2662
2.1089 1.0733 1.0733 0.5855 0.5855 0.3962 0.2243 0.1890 0.1338 0.0858
0.0858 0.0700 0.0700 0.0134 0.0145 0.0177 0.0236 0.0605 0.0537 0.0518
0.0493 0.0450 0.0373 0.0373 0.0366 0.0322 0.0335
free energy = -0.548130260315E+02 energy without entropy= -0.533842642601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 29) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5034142E-04 (-0.6492075E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9007837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2693
2.1473 1.0963 1.0963 0.6039 0.6039 0.4411 0.2158 0.2158 0.1878 0.1287
0.0845 0.0845 0.0709 0.0134 0.0145 0.0177 0.0637 0.0236 0.0583 0.0523
0.0523 0.0373 0.0373 0.0322 0.0335 0.0366 0.0450 0.0463
free energy = -0.548129756901E+02 energy without entropy= -0.533785720340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8401531E-04 (-0.3393600E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9013428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
2.2305 1.0862 1.0862 0.6672 0.6672 0.4407 0.2630 0.2630 0.1911 0.1295
0.0929 0.0811 0.0811 0.0700 0.0134 0.0145 0.0177 0.0633 0.0236 0.0570
0.0523 0.0523 0.0322 0.0335 0.0373 0.0373 0.0366 0.0450 0.0457
free energy = -0.548130597054E+02 energy without entropy= -0.533824467550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1618355E-05 (-0.3282518E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9018829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2715
2.2710 1.1917 1.0115 0.6713 0.6713 0.4355 0.3142 0.2603 0.1925 0.1262
0.1262 0.0844 0.0844 0.0717 0.0717 0.0134 0.0145 0.0177 0.0236 0.0628
0.0571 0.0522 0.0522 0.0322 0.0335 0.0373 0.0373 0.0366 0.0450 0.0456
free energy = -0.548130580870E+02 energy without entropy= -0.533807468709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2767485E-04 (-0.1795753E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9009424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
2.3243 1.2911 0.9570 0.6894 0.6894 0.4979 0.4315 0.2614 0.2064 0.1836
0.1306 0.0887 0.0835 0.0835 0.0134 0.0145 0.0177 0.0708 0.0236 0.0637
0.0322 0.0335 0.0373 0.0373 0.0366 0.0581 0.0535 0.0522 0.0522 0.0450
0.0456
free energy = -0.548130857619E+02 energy without entropy= -0.533811809048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 33) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.3024702E-04 (-0.1439458E-04)
number of electron 87.9999968 magnetization
augmentation part 1.9012010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2963
2.4236 1.4883 0.9237 0.9237 0.6996 0.6996 0.4294 0.2758 0.2262 0.1890
0.1378 0.1249 0.0910 0.0815 0.0815 0.0134 0.0145 0.0177 0.0706 0.0236
0.0633 0.0322 0.0335 0.0373 0.0373 0.0366 0.0575 0.0531 0.0519 0.0519
0.0450 0.0456
free energy = -0.548131160089E+02 energy without entropy= -0.533819037585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 34) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.5292478E-04 (-0.8603020E-05)
number of electron 87.9999968 magnetization
augmentation part 1.9002149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2938
2.4456 1.5344 0.9586 0.9586 0.6877 0.6877 0.4265 0.2785 0.2228 0.1873
0.1488 0.1218 0.1026 0.0833 0.0833 0.0817 0.0134 0.0145 0.0177 0.0708
0.0236 0.0635 0.0322 0.0335 0.0373 0.0373 0.0366 0.0575 0.0527 0.0519
0.0519 0.0450 0.0456
free energy = -0.548131689337E+02 energy without entropy= -0.533805975845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 35) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.9043285E-05 (-0.5045559E-05)
number of electron 87.9999968 magnetization
augmentation part 1.9002149 magnetization
free energy = -0.548131779770E+02 energy without entropy= -0.533813683686E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0258 2 -94.6938 3 -62.7765 4 -62.0565 5 -62.8411
6 -62.1109 7 -61.9775 8 -62.0240 9 -62.0346 10 -60.3978
11 -79.9641 12 -80.0056 13 -79.8392 14 -79.9202 15 -43.3168
16 -41.7611 17 -41.4522 18 -41.3960 19 -43.2724 20 -41.8027
21 -41.5647 22 -42.9117 23 -43.2372 24 -41.6981 25 -43.2759
26 -42.6602 27 -47.0287 28 -41.5823 29 -41.4082 30 -41.6731
31 -41.4636 32 -41.5265 33 -41.4132 34 -41.5215 35 -41.5648
36 -46.0506 37 -46.6834 38 -43.2848
E-fermi : -5.7372 XC(G=0): -2.0847 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6289 2.00000
2 -20.6155 2.00000
3 -20.6009 2.00000
4 -20.5770 2.00000
5 -16.7090 2.00000
6 -16.2981 2.00000
7 -16.2825 2.00000
8 -16.2646 2.00000
9 -16.0077 2.00000
10 -15.8192 2.00000
11 -15.1855 2.00000
12 -14.7109 2.00000
13 -14.1883 2.00000
14 -12.6705 2.00000
15 -11.4897 2.00000
16 -9.5309 2.00000
17 -8.0474 2.00000
18 -8.0141 2.00000
19 -8.0117 2.00000
20 -8.0025 2.00000
21 -7.9903 2.00000
22 -6.0738 2.03861
23 -6.0700 2.04029
24 -6.0547 2.04731
25 -5.9422 2.05506
26 -5.8488 1.80045
27 -5.8399 1.75457
28 -5.8299 1.69898
29 -5.8212 1.64611
30 -5.8186 1.62968
31 -5.8156 1.61039
32 -5.8117 1.58469
33 -5.8079 1.55885
34 -5.7984 1.49162
35 -5.7949 1.46619
36 -5.7908 1.43610
37 -5.7871 1.40782
38 -5.7820 1.36858
39 -5.7767 1.32725
40 -5.7729 1.29710
41 -5.7678 1.25560
42 -5.7564 1.16137
43 -5.7543 1.14390
44 -5.7411 1.03329
45 -5.7339 0.97226
46 -5.7300 0.93865
47 -5.7155 0.81755
48 -5.7098 0.77031
49 -5.7054 0.73486
50 -5.7011 0.69956
51 -5.6915 0.62428
52 -5.6834 0.56256
53 -5.6766 0.51259
54 -5.6749 0.50014
55 -5.6672 0.44589
56 -5.6640 0.42402
57 -5.6590 0.39075
58 -5.6563 0.37319
59 -5.6474 0.31831
60 -5.6460 0.31004
61 -5.6372 0.25973
62 -5.6234 0.18867
63 -5.6200 0.17252
64 -5.6028 0.10065
65 -5.5798 0.02669
66 -5.5702 0.00296
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.978 27.883 0.000 0.000 0.000 0.001 0.000 0.000
27.883 38.920 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.397 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.001 0.001 8.206 0.000 0.001 15.323 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.325 -0.000
0.000 0.000 0.001 -0.000 8.204 0.001 -0.000 15.320
total augmentation occupancy for first ion, spin component: 1
1.517 0.189 -0.024 0.004 0.011 0.004 0.001 -0.002
0.189 0.025 0.008 -0.007 -0.006 0.001 -0.000 -0.001
-0.024 0.008 0.473 -0.012 -0.028 0.029 -0.001 -0.001
0.004 -0.007 -0.012 0.434 0.010 -0.000 0.027 -0.000
0.011 -0.006 -0.028 0.010 0.527 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -228.52346 -262.83316 -96.40358 -92.39138 -19.67829 -88.77538
Hartree 738.59774 725.31163 804.75158 -55.42205 -10.76935 -67.50594
E(xc) -296.24020 -296.37128 -295.64761 -0.45907 0.04897 -0.00140
Local -1382.86261 -1327.31799 -1591.65892 147.76727 34.18239 150.36030
n-local -19.42061 -15.71443 -20.73026 3.47055 -0.63644 -3.84024
augment 11.55042 11.66213 11.46496 0.02675 0.08374 0.31805
Kinetic 1159.66828 1147.15071 1167.71253 -2.96946 -2.79643 9.47321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3241517 -12.2060847 -14.6050118 0.0226019 0.4345844 0.0286013
in kB -3.6653130 -3.9507702 -4.7272361 0.0073156 0.1406629 0.0092574
external PRESSURE = -4.1144397 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.219E+01 -.270E+00 0.778E+01 -.219E+01 0.109E+00 -.787E+01 -.318E-02 0.218E+00 0.141E+00 0.464E-02 0.403E-02 0.379E-02
-.242E+02 -.613E+01 0.679E+02 0.225E+02 0.509E+01 -.644E+02 0.120E+01 0.108E+01 -.203E+01 0.390E-02 0.160E-02 -.157E-01
-.759E+01 0.288E+02 0.703E+00 0.814E+01 -.308E+02 -.499E+00 -.718E+00 0.229E+01 -.212E+00 0.119E-01 0.222E-02 -.228E-02
0.177E+02 -.178E+02 0.117E+02 -.278E+02 0.308E+02 -.176E+02 0.102E+02 -.131E+02 0.588E+01 -.258E-02 0.864E-02 -.856E-03
0.501E+00 -.732E+01 0.968E+01 -.912E+00 0.748E+01 -.102E+02 0.647E+00 -.243E+00 0.894E+00 0.132E-04 -.103E-01 0.261E-02
0.134E+02 0.767E+01 0.117E+02 -.186E+02 -.125E+02 -.255E+02 0.569E+01 0.527E+01 0.150E+02 -.147E-02 -.581E-02 0.271E-02
0.143E+02 -.178E+02 0.187E+02 -.255E+02 0.265E+02 -.287E+02 0.112E+02 -.882E+01 0.999E+01 -.619E-02 -.491E-02 0.458E-02
0.466E+01 0.641E+01 0.238E+02 -.465E+01 -.132E+02 -.383E+02 -.358E-01 0.723E+01 0.155E+02 0.350E-02 0.555E-02 -.110E-02
-.202E+02 0.637E+01 -.119E+01 0.353E+02 -.920E+01 -.766E+01 -.151E+02 0.286E+01 0.888E+01 0.894E-02 -.277E-02 -.322E-03
0.237E+02 0.144E+02 -.480E+02 -.265E+02 -.160E+02 0.539E+02 0.348E+01 0.194E+01 -.728E+01 -.479E-02 -.104E-02 0.608E-02
-.159E+02 -.340E+01 0.785E+01 0.166E+02 0.280E+01 -.785E+01 -.868E+00 0.694E+00 0.118E+00 -.218E-01 0.464E-02 0.107E-01
-.858E+01 0.296E+02 -.131E+02 0.891E+01 -.300E+02 0.131E+02 -.392E+00 0.737E+00 -.487E-01 -.266E-02 0.246E-02 -.732E-02
0.554E+01 -.463E+01 0.114E+01 -.657E+01 0.536E+01 -.165E+00 0.119E+01 -.834E+00 -.110E+01 0.170E-01 -.181E-02 -.192E-01
0.104E+01 -.173E+02 -.170E+02 -.109E+01 0.173E+02 0.165E+02 0.531E-01 0.102E-01 0.530E+00 0.692E-02 0.822E-02 0.118E-01
0.318E+02 -.478E+01 -.214E+02 -.361E+02 0.561E+01 0.239E+02 0.440E+01 -.858E+00 -.260E+01 0.126E-02 0.453E-03 0.209E-02
-.136E+01 -.226E+01 -.732E+00 0.132E+01 0.217E+01 0.754E+00 0.270E-02 0.226E-01 -.363E-02 0.264E-02 0.677E-03 -.441E-03
0.194E+01 0.235E+01 -.615E+00 -.200E+01 -.237E+01 0.619E+00 0.511E-02 0.640E-02 0.248E-01 0.529E-03 -.319E-03 0.407E-03
0.269E+01 -.130E+01 -.295E+01 -.268E+01 0.117E+01 0.282E+01 0.166E-01 -.867E-02 -.351E-01 -.158E-04 -.458E-03 -.388E-03
0.152E+02 -.183E+02 -.365E+01 -.189E+02 0.234E+02 0.544E+01 0.295E+01 -.405E+01 -.139E+01 0.361E-02 -.193E-03 -.277E-02
0.373E+00 -.587E+01 -.368E+01 -.233E+00 0.559E+01 0.358E+01 -.777E-01 0.722E-01 -.589E-01 0.132E-02 -.266E-02 -.162E-02
-.117E+01 -.412E+01 -.246E+01 0.118E+01 0.408E+01 0.247E+01 -.210E-01 0.999E-02 -.142E-01 -.817E-03 0.130E-04 -.112E-02
0.147E+01 -.156E+02 -.316E+02 -.146E+01 0.171E+02 0.349E+02 -.430E-01 -.197E+01 -.423E+01 0.123E-02 -.141E-02 -.485E-02
-.790E+01 0.484E+01 0.813E+01 0.116E+02 -.972E+01 -.988E+01 -.288E+01 0.366E+01 0.138E+01 0.369E-02 -.749E-03 -.159E-02
0.659E+01 0.172E+01 -.117E+01 -.638E+01 -.170E+01 0.117E+01 -.326E-01 -.105E-01 -.193E-01 -.263E-02 0.183E-02 -.172E-02
-.244E+02 0.183E+02 -.218E+02 0.276E+02 -.209E+02 0.248E+02 -.327E+01 0.274E+01 -.307E+01 -.294E-02 -.525E-03 0.536E-03
-.109E+02 -.106E+02 -.341E+02 0.119E+02 0.114E+02 0.366E+02 -.154E+01 -.121E+01 -.394E+01 -.386E-02 -.334E-02 -.630E-02
0.150E+02 0.286E+01 0.117E+02 -.205E+02 -.362E+01 -.125E+02 0.463E+01 0.741E+00 0.110E+01 0.205E-02 -.104E-02 -.350E-02
0.920E+00 0.103E+00 0.199E+01 -.902E+00 -.146E+00 -.196E+01 0.203E-02 -.247E-02 0.732E-02 -.153E-02 -.509E-03 -.170E-03
0.170E+01 -.747E+00 0.205E+01 -.168E+01 0.759E+00 -.203E+01 0.301E-02 0.148E-01 0.129E-01 -.607E-03 0.883E-03 -.111E-04
-.147E+01 -.361E+01 -.177E+01 0.135E+01 0.325E+01 0.164E+01 0.132E-01 -.354E-01 -.575E-01 0.835E-03 0.254E-02 0.616E-03
0.287E+01 -.433E-01 -.811E+00 -.277E+01 0.953E-01 0.796E+00 0.313E-01 0.168E-01 -.143E-01 0.101E-02 0.180E-02 0.557E-03
-.408E+01 -.620E+00 0.301E+01 0.402E+01 0.455E+00 -.280E+01 -.243E-01 -.128E-01 0.211E-01 0.457E-03 -.217E-02 0.795E-03
-.615E-01 0.624E+00 0.284E+01 0.114E+00 -.615E+00 -.284E+01 -.731E-02 0.110E-01 0.238E-01 -.225E-02 -.207E-02 -.451E-03
0.159E+01 -.268E+01 -.913E+00 -.159E+01 0.267E+01 0.913E+00 -.203E-02 -.393E-02 -.632E-02 -.153E-02 -.104E-02 -.339E-03
-.252E+01 -.300E+01 0.140E+01 0.235E+01 0.317E+01 -.159E+01 -.202E-01 0.558E-02 -.579E-01 0.643E-03 -.337E-03 -.205E-02
-.391E+01 -.455E+01 -.179E+02 0.389E+01 0.479E+01 0.203E+02 -.156E+00 -.363E+00 -.229E+01 0.342E-02 -.731E-03 -.192E-02
-.226E+02 -.266E+01 0.142E+02 0.277E+02 0.302E+01 -.159E+02 -.424E+01 -.295E+00 0.142E+01 0.249E-02 -.666E-03 -.286E-02
-.215E+02 0.295E+02 -.121E+02 0.244E+02 -.333E+02 0.139E+02 -.301E+01 0.390E+01 -.180E+01 -.139E-02 0.250E-02 -.429E-03
-----------------------------------------------------------------------------------------------
-.132E+02 -.174E+01 -.307E+02 0.711E-14 -.142E-13 -.604E-13 0.132E+02 0.174E+01 0.307E+02 0.250E-01 0.314E-02 -.320E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.001507 0.061770 0.054313
20.44989 2.99609 6.73081 -0.535485 0.036162 1.485210
8.61851 2.27670 10.80317 -0.156339 0.264647 -0.010071
21.91914 7.82668 1.23371 0.048352 -0.038340 0.019210
3.21805 15.10084 7.77213 0.234821 -0.097159 0.331774
3.31781 11.87454 10.40022 0.519187 0.484785 1.309393
15.07854 11.69851 9.26563 0.011109 -0.057182 -0.011998
0.63396 9.78307 5.66925 -0.016802 0.417896 1.008061
11.64855 4.83504 3.10736 -0.038230 0.032625 0.026016
19.70876 2.73232 8.39364 0.679779 0.381791 -1.337309
16.89922 5.06966 12.26300 -0.211892 0.105826 0.124851
14.78205 2.46275 0.47495 -0.059735 0.286261 -0.060046
8.74219 7.94336 13.11799 0.177274 -0.113310 -0.147172
8.20258 10.31427 17.18014 0.014373 0.033365 0.037700
10.67810 5.02408 3.68480 0.051910 -0.029721 -0.065611
10.04004 13.96470 1.06497 -0.029925 -0.059411 0.018260
6.07216 3.79589 2.14067 -0.056152 -0.018547 0.029015
3.97591 2.69748 10.90833 0.024310 -0.133543 -0.168412
7.82318 4.66455 10.79792 -0.763366 0.968793 0.396319
14.37124 5.73475 14.62639 0.063706 -0.208238 -0.157443
16.71114 9.51755 14.69465 -0.018295 -0.027116 -0.009055
0.64576 10.28566 6.74382 -0.029795 -0.452607 -0.989358
8.24085 4.09179 10.60665 0.845393 -1.214579 -0.384242
5.04397 7.63149 13.61600 0.177863 0.013072 -0.027525
15.78904 11.10329 9.93319 0.017803 0.088841 -0.050612
3.73980 12.21233 11.48477 -0.561860 -0.392898 -1.435704
12.00035 7.19881 11.77583 -0.873514 -0.021304 0.345705
15.07931 15.12258 6.71988 0.018372 -0.045687 0.041773
17.91411 8.91394 6.54141 0.023601 0.027756 0.030424
-0.90481 6.37599 8.76832 -0.112677 -0.394313 -0.192411
0.28613 9.55491 12.00098 0.124306 0.070681 -0.029148
6.70144 13.62556 8.48454 -0.085609 -0.179311 0.231109
2.32707 2.16429 3.47060 0.042652 0.018311 0.027777
2.25455 12.67742 0.66352 -0.004659 -0.008485 -0.006981
8.21248 11.43817 10.49413 -0.195613 0.182316 -0.244141
12.21057 7.35955 12.72385 -0.168374 -0.124356 0.139411
12.77206 7.26977 11.59778 0.895981 0.069567 -0.271662
0.57662 6.97705 1.62641 -0.050964 0.071644 -0.057420
-----------------------------------------------------------------------------------
total drift: 0.007442 -0.001532 0.002758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.8131779770 eV
energy without entropy= -53.3813683686 energy(sigma->0) = -54.33590811
d Force =-0.9891934E-01[-0.781E-01,-0.120E+00] d Energy =-0.9568059E-01-0.324E-02
d Force = 0.4254260E+01[ 0.472E+01, 0.379E+01] d Ewald = 0.4262352E+01-0.809E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.918E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 94.6776
eigenvalue spectrum of G is646.2400325.8129273.0182 60.7271 31.6447 31.6447 19.8279 12.3309 7.5358 4.9467
4.1642 0.0869 1.0052 0.4994 0.6797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2085571E-01 (-0.4863476E+01)
number of electron 88.0000012 magnetization
augmentation part 1.8841011 magnetization
free energy = -0.547923132199E+02 energy without entropy= -0.533536153118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2860541E+01 (-0.7414527E+00)
number of electron 88.0000001 magnetization
augmentation part 2.0565518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0517
0.0517
free energy = -0.576528538967E+02 energy without entropy= -0.567786361820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1425188E+01 (-0.3163857E+00)
number of electron 88.0000013 magnetization
augmentation part 1.8022145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0521
0.0716 0.0327
free energy = -0.562276656387E+02 energy without entropy= -0.551905817232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5444823E+00 (-0.3769133E+00)
number of electron 88.0000022 magnetization
augmentation part 2.4314494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0626
0.1319 0.0298 0.0261
free energy = -0.556831833481E+02 energy without entropy= -0.547551741597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5731890E+00 (-0.2018765E+00)
number of electron 88.0000017 magnetization
augmentation part 1.4718689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0575
0.1539 0.0303 0.0303 0.0156
free energy = -0.551099943136E+02 energy without entropy= -0.537184780182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2073165E+00 (-0.1564830E+00)
number of electron 88.0000005 magnetization
augmentation part 1.8257093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0565
0.1757 0.0366 0.0366 0.0204 0.0135
free energy = -0.549026777869E+02 energy without entropy= -0.535620255632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6475599E-01 (-0.7163423E-01)
number of electron 88.0000010 magnetization
augmentation part 2.0282711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0649
0.1457 0.1457 0.0332 0.0332 0.0191 0.0125
free energy = -0.548379217923E+02 energy without entropy= -0.535260069732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5519961E-01 (-0.4833499E-01)
number of electron 88.0000010 magnetization
augmentation part 1.7825730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0605
0.1437 0.1437 0.0466 0.0289 0.0289 0.0189 0.0125
free energy = -0.548931214029E+02 energy without entropy= -0.535021892652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6311142E-01 (-0.3318190E-01)
number of electron 88.0000010 magnetization
augmentation part 1.9671448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0791
0.1634 0.1634 0.1703 0.0438 0.0303 0.0303 0.0188 0.0125
free energy = -0.548300099798E+02 energy without entropy= -0.534514963467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6198661E-01 (-0.3263108E-01)
number of electron 88.0000011 magnetization
augmentation part 1.7831393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.3061 0.3061 0.2072 0.0437 0.0310 0.0310 0.0125 0.0188 0.0257
free energy = -0.548919965897E+02 energy without entropy= -0.534669036083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9569989E-01 (-0.7891273E-01)
number of electron 88.0000012 magnetization
augmentation part 2.2614898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
0.4785 0.4785 0.2158 0.0541 0.0397 0.0299 0.0299 0.0125 0.0187 0.0197
free energy = -0.549876964844E+02 energy without entropy= -0.537716722588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4818620E-01 (-0.6668458E-01)
number of electron 88.0000011 magnetization
augmentation part 1.8416328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1409
0.5322 0.5322 0.2148 0.0786 0.0435 0.0367 0.0301 0.0301 0.0125 0.0188
0.0201
free energy = -0.549395102828E+02 energy without entropy= -0.535414942037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5461281E-01 (-0.5391714E-01)
number of electron 88.0000012 magnetization
augmentation part 2.0430393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.5682 0.5682 0.1841 0.1841 0.0569 0.0436 0.0356 0.0299 0.0299 0.0125
0.0188 0.0197
free energy = -0.548848974764E+02 energy without entropy= -0.535962402033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2392304E-02 (-0.2892132E-01)
number of electron 88.0000009 magnetization
augmentation part 1.9904510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1434
0.5628 0.5628 0.2191 0.2191 0.0643 0.0487 0.0411 0.0352 0.0299 0.0299
0.0125 0.0188 0.0197
free energy = -0.548872897806E+02 energy without entropy= -0.535007029865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6054962E-02 (-0.1661619E-01)
number of electron 88.0000011 magnetization
augmentation part 1.9184640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1368
0.4399 0.4399 0.4279 0.2089 0.1075 0.0630 0.0437 0.0394 0.0345 0.0299
0.0299 0.0125 0.0188 0.0197
free energy = -0.548812348190E+02 energy without entropy= -0.534782693936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1973609E-02 (-0.6605287E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9599742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1506
0.6446 0.4485 0.4485 0.1824 0.1824 0.0751 0.0532 0.0125 0.0422 0.0299
0.0299 0.0366 0.0343 0.0188 0.0197
free energy = -0.548832084280E+02 energy without entropy= -0.534881959162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2100463E-02 (-0.2817129E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9666564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1503
0.6715 0.4600 0.4600 0.1920 0.1920 0.0938 0.0610 0.0491 0.0125 0.0440
0.0299 0.0299 0.0365 0.0340 0.0188 0.0197
free energy = -0.548811079646E+02 energy without entropy= -0.534747872873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9801382E-04 (-0.2179176E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9585562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.6847 0.4722 0.4722 0.2097 0.2097 0.1737 0.0701 0.0550 0.0125 0.0188
0.0197 0.0299 0.0299 0.0450 0.0406 0.0345 0.0353
free energy = -0.548810099508E+02 energy without entropy= -0.535023146606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1973269E-04 (-0.1821288E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9659338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1617
0.6921 0.5255 0.5255 0.3425 0.1880 0.1880 0.0748 0.0624 0.0125 0.0512
0.0188 0.0197 0.0299 0.0299 0.0404 0.0404 0.0341 0.0352
free energy = -0.548810296835E+02 energy without entropy= -0.534906564807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1362685E-02 (-0.1366239E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9531267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1715
0.6786 0.5927 0.5927 0.4336 0.1958 0.1958 0.1225 0.0760 0.0598 0.0125
0.0506 0.0188 0.0197 0.0430 0.0299 0.0299 0.0377 0.0344 0.0344
free energy = -0.548796669987E+02 energy without entropy= -0.534778731007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1096575E-02 (-0.1053764E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9301426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1864
0.7038 0.7038 0.6081 0.6081 0.2379 0.1851 0.1851 0.0784 0.0627 0.0125
0.0518 0.0188 0.0197 0.0299 0.0299 0.0437 0.0423 0.0371 0.0343 0.0343
free energy = -0.548807635734E+02 energy without entropy= -0.534914896135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5340882E-03 (-0.1386654E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9408613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1974
0.8102 0.8102 0.6518 0.6518 0.2908 0.1837 0.1837 0.0846 0.0656 0.0614
0.0125 0.0522 0.0188 0.0197 0.0299 0.0299 0.0421 0.0421 0.0366 0.0343
0.0343
free energy = -0.548802294852E+02 energy without entropy= -0.534663562915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2871945E-03 (-0.1641156E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9151502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2140
0.9406 0.9406 0.7049 0.7049 0.3540 0.1886 0.1886 0.1444 0.0759 0.0664
0.0125 0.0537 0.0502 0.0188 0.0197 0.0299 0.0299 0.0418 0.0396 0.0350
0.0350 0.0338
free energy = -0.548799422907E+02 energy without entropy= -0.534779790061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1267470E-02 (-0.1506870E-02)
number of electron 88.0000012 magnetization
augmentation part 1.9262049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
0.9401 0.9401 0.9082 0.9082 0.4388 0.1910 0.1910 0.1943 0.0852 0.0723
0.0636 0.0125 0.0188 0.0197 0.0520 0.0495 0.0299 0.0299 0.0414 0.0398
0.0350 0.0350 0.0338
free energy = -0.548812097605E+02 energy without entropy= -0.534747639634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7015860E-03 (-0.2182163E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9143728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2436
1.2602 1.2602 0.7607 0.7607 0.4433 0.2731 0.1840 0.1840 0.1175 0.0763
0.0687 0.0619 0.0125 0.0188 0.0197 0.0518 0.0488 0.0299 0.0299 0.0415
0.0396 0.0350 0.0350 0.0338
free energy = -0.548819113465E+02 energy without entropy= -0.534697519672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4991202E-05 (-0.1542576E-02)
number of electron 88.0000011 magnetization
augmentation part 1.9055762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
1.6936 1.0392 0.7399 0.7399 0.3991 0.3441 0.1844 0.1844 0.1277 0.0761
0.0732 0.0692 0.0125 0.0593 0.0188 0.0197 0.0516 0.0487 0.0299 0.0299
0.0415 0.0397 0.0350 0.0350 0.0338
free energy = -0.548819063553E+02 energy without entropy= -0.534665403358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2811532E-03 (-0.6853709E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8925975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2479
1.8406 0.9468 0.7352 0.7352 0.4338 0.4338 0.1914 0.1914 0.1377 0.1377
0.0782 0.0718 0.0631 0.0125 0.0188 0.0197 0.0535 0.0512 0.0480 0.0299
0.0299 0.0415 0.0396 0.0338 0.0350 0.0350
free energy = -0.548816252022E+02 energy without entropy= -0.534549371246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3044205E-04 (-0.2572052E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8831656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2417
1.8494 0.9373 0.7334 0.7334 0.4467 0.4467 0.1923 0.1923 0.1356 0.1356
0.0812 0.0724 0.0125 0.0622 0.0563 0.0563 0.0188 0.0197 0.0514 0.0488
0.0299 0.0299 0.0415 0.0396 0.0338 0.0350 0.0350
free energy = -0.548816556442E+02 energy without entropy= -0.534484516589E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3734299E-03 (-0.1028583E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8821418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2378
1.8167 0.9569 0.7171 0.7171 0.4140 0.4140 0.2052 0.2052 0.1835 0.1835
0.1267 0.0769 0.0711 0.0125 0.0655 0.0188 0.0197 0.0596 0.0299 0.0299
0.0520 0.0502 0.0476 0.0415 0.0396 0.0338 0.0350 0.0350
free energy = -0.548812822143E+02 energy without entropy= -0.534478006398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1469751E-03 (-0.7147755E-04)
number of electron 88.0000011 magnetization
augmentation part 1.8901687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.8011 0.9818 0.6781 0.6781 0.4333 0.4333 0.3297 0.3297 0.1841 0.1841
0.1281 0.1067 0.0781 0.0710 0.0125 0.0638 0.0188 0.0197 0.0299 0.0299
0.0557 0.0520 0.0507 0.0481 0.0415 0.0396 0.0338 0.0350 0.0350
free energy = -0.548811352393E+02 energy without entropy= -0.534520779389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3319318E-04 (-0.8607640E-04)
number of electron 88.0000011 magnetization
augmentation part 1.8972402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
2.0255 0.9036 0.7280 0.7280 0.6118 0.6118 0.4110 0.4110 0.1909 0.1909
0.1834 0.1324 0.0789 0.0715 0.0715 0.0125 0.0635 0.0188 0.0197 0.0560
0.0299 0.0299 0.0517 0.0501 0.0479 0.0415 0.0396 0.0338 0.0350 0.0350
free energy = -0.548811684324E+02 energy without entropy= -0.534551224488E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3836300E-03 (-0.2407839E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8763770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
2.1062 0.9238 0.9238 0.8904 0.6598 0.6598 0.4382 0.4382 0.1972 0.1894
0.1894 0.1330 0.0855 0.0125 0.0751 0.0751 0.0188 0.0197 0.0634 0.0634
0.0299 0.0299 0.0558 0.0517 0.0501 0.0479 0.0415 0.0396 0.0338 0.0350
0.0350
free energy = -0.548815520625E+02 energy without entropy= -0.534413058795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2218660E-03 (-0.3127083E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8676412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2835
2.0666 1.0664 1.0664 0.9198 0.6845 0.6845 0.4547 0.4547 0.2108 0.1870
0.1870 0.1352 0.1097 0.0764 0.0760 0.0125 0.0649 0.0649 0.0188 0.0197
0.0602 0.0299 0.0299 0.0558 0.0516 0.0501 0.0479 0.0415 0.0396 0.0338
0.0350 0.0350
free energy = -0.548813301965E+02 energy without entropy= -0.534367834677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1197216E-02 (-0.3165664E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8804551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
2.1122 1.0865 1.0865 0.9320 0.6676 0.6676 0.4597 0.4597 0.2222 0.2222
0.1826 0.1826 0.1552 0.1292 0.0785 0.0125 0.0713 0.0713 0.0188 0.0197
0.0638 0.0299 0.0299 0.0338 0.0350 0.0350 0.0396 0.0415 0.0564 0.0549
0.0479 0.0516 0.0501
free energy = -0.548801329807E+02 energy without entropy= -0.534440590211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4656136E-03 (-0.1803515E-03)
number of electron 88.0000011 magnetization
augmentation part 1.8955108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2805
2.1319 1.0834 1.0834 0.9347 0.6603 0.6603 0.4572 0.4572 0.2562 0.2562
0.1846 0.1846 0.1521 0.1291 0.0125 0.0787 0.0718 0.0718 0.0188 0.0197
0.0635 0.0635 0.0299 0.0299 0.0338 0.0350 0.0350 0.0396 0.0415 0.0479
0.0560 0.0500 0.0516 0.0544
free energy = -0.548805985943E+02 energy without entropy= -0.534528142547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5446436E-03 (-0.8274124E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9001800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2838
2.0776 1.0717 1.0717 0.9754 0.6654 0.6654 0.5071 0.5071 0.3227 0.3227
0.2036 0.1862 0.1862 0.1435 0.1271 0.0785 0.0125 0.0713 0.0713 0.0188
0.0197 0.0299 0.0299 0.0640 0.0338 0.0350 0.0350 0.0396 0.0415 0.0599
0.0560 0.0479 0.0501 0.0516 0.0537
free energy = -0.548811432378E+02 energy without entropy= -0.534563430291E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 37) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2600814E-03 (-0.5848828E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9093519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2833
2.0900 1.0662 1.0662 0.9699 0.6822 0.6822 0.5212 0.5212 0.3162 0.3162
0.2133 0.2133 0.1848 0.1848 0.1445 0.1277 0.0125 0.0785 0.0188 0.0197
0.0713 0.0713 0.0299 0.0299 0.0639 0.0338 0.0350 0.0350 0.0396 0.0415
0.0597 0.0559 0.0479 0.0501 0.0516 0.0537
free energy = -0.548814033192E+02 energy without entropy= -0.534611406204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 38) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5230684E-04 (-0.3998198E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9065146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
2.1828 1.1437 1.1437 0.9438 0.8692 0.8692 0.6562 0.6562 0.4279 0.4279
0.2902 0.2205 0.1857 0.1857 0.1441 0.1275 0.0125 0.0785 0.0188 0.0197
0.0713 0.0713 0.0299 0.0299 0.0338 0.0350 0.0350 0.0396 0.0415 0.0639
0.0479 0.0501 0.0516 0.0600 0.0536 0.0559 0.0583
free energy = -0.548814556261E+02 energy without entropy= -0.534595917368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 39) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4263493E-04 (-0.7275388E-04)
number of electron 88.0000011 magnetization
augmentation part 1.8946329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.3759 1.1583 1.1583 0.9881 0.9881 0.7416 0.7416 0.7886 0.6673 0.3951
0.3420 0.3420 0.2154 0.1860 0.1860 0.1434 0.1272 0.0125 0.0785 0.0188
0.0197 0.0713 0.0713 0.0299 0.0299 0.0639 0.0338 0.0350 0.0350 0.0396
0.0415 0.0600 0.0588 0.0559 0.0479 0.0501 0.0537 0.0516
free energy = -0.548814982610E+02 energy without entropy= -0.534529581885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 40) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1727194E-06 (-0.4553027E-04)
number of electron 88.0000011 magnetization
augmentation part 1.8982650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
2.3799 1.3806 1.1422 1.1422 0.8423 0.7354 0.7354 0.6799 0.6799 0.4155
0.3348 0.3348 0.2641 0.2193 0.1859 0.1859 0.1435 0.1272 0.0125 0.0785
0.0188 0.0197 0.0713 0.0713 0.0299 0.0299 0.0639 0.0338 0.0350 0.0350
0.0396 0.0415 0.0600 0.0588 0.0559 0.0479 0.0501 0.0537 0.0516
free energy = -0.548814980883E+02 energy without entropy= -0.534551405571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 41) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.6830520E-04 (-0.3603520E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9015663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3384
2.4376 1.1152 1.1152 1.0659 1.0659 0.7340 0.7340 0.5764 0.5764 0.5445
0.5445 0.5213 0.3429 0.3429 0.2161 0.1859 0.1859 0.1434 0.1272 0.0125
0.0785 0.0188 0.0197 0.0713 0.0713 0.0299 0.0299 0.0639 0.0338 0.0350
0.0350 0.0396 0.0415 0.0600 0.0588 0.0559 0.0479 0.0501 0.0537 0.0516
free energy = -0.548815663935E+02 energy without entropy= -0.534566916281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 42) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6149488E-04 (-0.4201070E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9004219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
2.4174 1.1001 1.1001 1.0610 1.0610 0.7823 0.7823 0.7214 0.7214 0.5751
0.5751 0.3801 0.3527 0.3527 0.2695 0.2165 0.1859 0.1859 0.1435 0.1272
0.0125 0.0785 0.0188 0.0197 0.0713 0.0713 0.0299 0.0299 0.0639 0.0338
0.0350 0.0350 0.0396 0.0415 0.0600 0.0588 0.0559 0.0479 0.0501 0.0537
0.0516
free energy = -0.548816278884E+02 energy without entropy= -0.534556908988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 43) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4556968E-04 (-0.4349995E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9015108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.4102 1.3432 1.0410 1.0410 0.9739 0.9739 0.9203 0.7450 0.7450 0.6641
0.6641 0.3962 0.3962 0.3591 0.3591 0.3118 0.2161 0.1859 0.1859 0.1435
0.1272 0.0125 0.0785 0.0188 0.0197 0.0713 0.0713 0.0299 0.0299 0.0639
0.0338 0.0350 0.0350 0.0396 0.0415 0.0600 0.0588 0.0559 0.0479 0.0501
0.0537 0.0516
free energy = -0.548816734580E+02 energy without entropy= -0.534561956023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 44) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4932996E-04 (-0.4266314E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9017994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3912
2.4257 1.4954 1.4954 1.0831 1.0831 1.1679 0.8617 0.8617 0.7731 0.7731
0.6047 0.4774 0.4774 0.3994 0.3994 0.3159 0.3087 0.2162 0.1859 0.1859
0.1435 0.1272 0.0125 0.0785 0.0188 0.0197 0.0713 0.0713 0.0299 0.0299
0.0639 0.0338 0.0350 0.0350 0.0396 0.0415 0.0600 0.0588 0.0559 0.0479
0.0501 0.0537 0.0516
free energy = -0.548817227880E+02 energy without entropy= -0.534561605187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 45) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4362471E-04 (-0.3770948E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9016672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4218
2.5145 2.5145 1.1026 1.1026 1.2244 1.2244 0.9132 0.9132 0.7695 0.7695
0.7379 0.5845 0.5845 0.3774 0.3774 0.3902 0.3361 0.3053 0.2162 0.1859
0.1859 0.1435 0.1272 0.0125 0.0785 0.0188 0.0197 0.0713 0.0713 0.0299
0.0299 0.0639 0.0338 0.0350 0.0350 0.0396 0.0415 0.0600 0.0588 0.0559
0.0479 0.0501 0.0537 0.0516
free energy = -0.548817664127E+02 energy without entropy= -0.534559480700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 46) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5467498E-04 (-0.5309624E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9023710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.6973 2.1073 1.1208 1.1208 0.8150 0.8150 0.6540 0.6540 0.4297 0.4297
0.4648 0.4648 0.3559 0.3559 0.3312 0.2772 0.1647 0.1313 0.1095 0.0118
0.0139 0.0179 0.0179 0.0235 0.0784 0.0715 0.0715 0.0326 0.0348 0.0348
0.0642 0.0438 0.0448 0.0599 0.0588 0.0542 0.0518 0.0486 0.0497 0.0558
free energy = -0.548818210877E+02 energy without entropy= -0.534563424636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 47) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4738801E-04 (-0.4698134E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9023904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
2.6748 1.9461 1.0332 1.0332 1.1148 1.1148 0.7665 0.7665 0.6780 0.6780
0.4587 0.4587 0.3594 0.3594 0.3262 0.2802 0.1603 0.1339 0.1339 0.0179
0.0179 0.0088 0.0133 0.0155 0.0236 0.0784 0.0722 0.0704 0.0324 0.0347
0.0347 0.0428 0.0462 0.0618 0.0601 0.0491 0.0520 0.0520 0.0575 0.0566
0.0558
free energy = -0.548818684757E+02 energy without entropy= -0.534560727910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 48) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4487229E-04 (-0.4431709E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9024354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.6647 1.7532 1.1523 1.1523 0.9720 0.9720 0.7684 0.7684 0.6708 0.6708
0.4002 0.4521 0.4521 0.3781 0.3781 0.3359 0.2827 0.2049 0.1706 0.1312
0.0129 0.0129 0.0160 0.0160 0.0792 0.0727 0.0727 0.0260 0.0342 0.0342
0.0350 0.0635 0.0474 0.0474 0.0428 0.0605 0.0595 0.0559 0.0532 0.0532
0.0503 0.0490
free energy = -0.548819133480E+02 energy without entropy= -0.534559204370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 49) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5553859E-04 (-0.5407093E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9022062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
2.7074 1.8241 1.0779 1.0779 1.1360 1.1360 0.7976 0.7976 0.7089 0.7089
0.4107 0.4107 0.3916 0.3916 0.2602 0.2602 0.2958 0.2958 0.2743 0.1745
0.1313 0.0125 0.0125 0.0144 0.0162 0.0788 0.0451 0.0451 0.0722 0.0722
0.0287 0.0343 0.0343 0.0354 0.0429 0.0632 0.0489 0.0501 0.0523 0.0538
0.0559 0.0601 0.0591
free energy = -0.548819688866E+02 energy without entropy= -0.534555298585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 50) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5337136E-04 (-0.5371767E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9021467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
2.7548 1.8767 1.1337 1.1337 1.0938 1.0938 0.8166 0.8166 0.6947 0.6947
0.5210 0.5210 0.3552 0.3552 0.4251 0.4251 0.3605 0.3605 0.3216 0.2853
0.1612 0.1305 0.0125 0.0125 0.0143 0.0165 0.0231 0.0795 0.0731 0.0731
0.0332 0.0343 0.0354 0.0359 0.0426 0.0638 0.0606 0.0596 0.0480 0.0489
0.0560 0.0516 0.0531 0.0539
free energy = -0.548820222579E+02 energy without entropy= -0.534553126209E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 51) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3874994E-04 (-0.4066669E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9020716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
2.6894 1.2472 1.0261 1.0261 0.9058 0.9058 0.8477 0.8477 0.4430 0.4430
0.5106 0.4630 0.3576 0.3151 0.3151 0.2398 0.1497 0.1497 0.1183 0.0365
0.0365 0.0132 0.0132 0.0159 0.0228 0.0775 0.0711 0.0711 0.0326 0.0338
0.0350 0.0437 0.0616 0.0593 0.0593 0.0485 0.0485 0.0507 0.0537 0.0555
free energy = -0.548820610079E+02 energy without entropy= -0.534551378526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 52) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3821346E-04 (-0.3993254E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9028518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3558
2.7120 1.2016 1.2016 1.2521 0.8550 0.8550 0.8537 0.8537 0.5120 0.5120
0.5042 0.5042 0.3820 0.3820 0.3231 0.2889 0.1471 0.1471 0.1116 0.0479
0.0479 0.0128 0.0128 0.0166 0.0255 0.0255 0.0775 0.0701 0.0701 0.0325
0.0351 0.0356 0.0431 0.0606 0.0593 0.0589 0.0480 0.0491 0.0558 0.0526
0.0533
free energy = -0.548820992213E+02 energy without entropy= -0.534551793719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 53) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3495129E-04 (-0.3761607E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9019525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
2.6677 1.3114 1.1150 1.1150 1.0262 1.0262 0.8830 0.8830 0.4742 0.4742
0.5621 0.4634 0.4634 0.3630 0.3630 0.3241 0.2693 0.2693 0.1617 0.1306
0.0117 0.0117 0.0145 0.0165 0.0202 0.0787 0.0321 0.0321 0.0707 0.0707
0.0349 0.0352 0.0413 0.0640 0.0640 0.0480 0.0597 0.0592 0.0498 0.0560
0.0531 0.0536
free energy = -0.548821341726E+02 energy without entropy= -0.534548495478E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 54) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3690960E-04 (-0.3710180E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9020697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
2.7057 1.3180 1.3180 1.3464 1.0261 1.0261 0.9052 0.9052 0.7098 0.5670
0.5670 0.5093 0.4765 0.3762 0.3762 0.3255 0.2823 0.0999 0.0999 0.1601
0.1540 0.1259 0.0124 0.0124 0.0157 0.0179 0.0777 0.0287 0.0315 0.0349
0.0352 0.0385 0.0700 0.0700 0.0491 0.0491 0.0497 0.0615 0.0592 0.0592
0.0536 0.0558 0.0593
free energy = -0.548821710822E+02 energy without entropy= -0.534548251407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4446120E-04 (-0.4307676E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9019092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
2.7149 1.4351 1.2418 1.2418 1.1415 1.1415 0.8927 0.8927 0.6056 0.6056
0.5146 0.5146 0.4685 0.3724 0.3724 0.3248 0.2822 0.2262 0.2262 0.1565
0.1346 0.0423 0.0423 0.1061 0.0108 0.0125 0.0165 0.0165 0.0776 0.0714
0.0714 0.0317 0.0323 0.0349 0.0352 0.0422 0.0626 0.0594 0.0594 0.0559
0.0483 0.0536 0.0516 0.0502
free energy = -0.548822155434E+02 energy without entropy= -0.534545502249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 56) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3602584E-04 (-0.3707703E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9018384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
2.2225 1.1955 0.8451 0.8451 0.7651 0.7651 0.7730 0.6036 0.6036 0.4368
0.4368 0.2402 0.2402 0.3772 0.3626 0.3253 0.2589 0.0993 0.1956 0.1391
0.1391 0.1096 0.0109 0.0125 0.0155 0.0191 0.0746 0.0716 0.0314 0.0351
0.0351 0.0358 0.0655 0.0481 0.0481 0.0520 0.0539 0.0563 0.0595 0.0601
free energy = -0.548822515693E+02 energy without entropy= -0.534543701531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 57) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3367001E-04 (-0.3523908E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9017096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
2.2248 1.2018 0.7282 0.7282 0.9863 0.9863 0.7524 0.6077 0.6077 0.4156
0.4156 0.2402 0.2402 0.3892 0.3640 0.3253 0.0967 0.2583 0.2253 0.1463
0.1463 0.1118 0.0112 0.0121 0.0155 0.0191 0.0802 0.0253 0.0731 0.0350
0.0350 0.0369 0.0649 0.0649 0.0491 0.0491 0.0520 0.0542 0.0567 0.0593
0.0601
free energy = -0.548822852393E+02 energy without entropy= -0.534541844204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3452312E-04 (-0.3407141E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9016915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3467
2.3040 1.2734 1.2734 1.1703 1.0053 1.0053 0.7642 0.5988 0.5988 0.3957
0.3957 0.3703 0.3703 0.3877 0.3489 0.3177 0.3177 0.2597 0.1964 0.1468
0.1468 0.1058 0.0066 0.0066 0.0090 0.0156 0.0156 0.0748 0.0713 0.0227
0.0363 0.0363 0.0335 0.0350 0.0661 0.0490 0.0490 0.0601 0.0594 0.0520
0.0540 0.0562
free energy = -0.548823197624E+02 energy without entropy= -0.534540593828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2766091E-04 (-0.2917945E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9016480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
2.3065 1.2980 1.2980 1.1707 0.9881 0.9881 0.8086 0.6299 0.6299 0.4007
0.4007 0.4037 0.4037 0.3829 0.3669 0.3202 0.2604 0.2388 0.0547 0.1697
0.1697 0.1504 0.0752 0.0752 0.0500 0.0500 0.0105 0.0119 0.0158 0.0240
0.0748 0.0326 0.0337 0.0347 0.0670 0.0653 0.0597 0.0573 0.0573 0.0486
0.0486 0.0543 0.0505
free energy = -0.548823474233E+02 energy without entropy= -0.534539524418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2592511E-04 (-0.2783835E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9015991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3505
2.3096 1.1778 1.1778 1.1771 1.0993 0.8069 0.8069 0.7334 0.7334 0.5804
0.5804 0.4546 0.4546 0.3898 0.3753 0.3232 0.1077 0.1077 0.2622 0.2387
0.1695 0.1695 0.1462 0.1023 0.1023 0.0108 0.0112 0.0153 0.0200 0.0748
0.0423 0.0423 0.0329 0.0337 0.0349 0.0692 0.0661 0.0592 0.0592 0.0596
0.0506 0.0506 0.0544 0.0505
free energy = -0.548823733484E+02 energy without entropy= -0.534538618765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2767202E-04 (-0.2728730E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9015015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
2.3476 1.4739 1.4739 0.8788 0.7627 0.7627 0.4681 0.4681 0.5866 0.5866
0.4630 0.4630 0.3348 0.3348 0.3776 0.3420 0.3233 0.2127 0.1539 0.1539
0.1148 0.1148 0.1144 0.0111 0.0111 0.0163 0.0163 0.0152 0.0330 0.0363
0.0686 0.0686 0.0488 0.0488 0.0620 0.0620 0.0630 0.0596 0.0537 0.0537
free energy = -0.548824010205E+02 energy without entropy= -0.534536820633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2281721E-04 (-0.2687925E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9013539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
1.9845 1.7095 1.3837 0.8868 0.8868 0.9001 0.4262 0.4262 0.6026 0.6026
0.4473 0.4473 0.3382 0.3382 0.3768 0.3499 0.3205 0.3205 0.1606 0.1606
0.1758 0.1338 0.0800 0.0800 0.0098 0.0098 0.0161 0.0161 0.0147 0.0751
0.0751 0.0337 0.0366 0.0385 0.0482 0.0619 0.0619 0.0601 0.0578 0.0529
0.0537
free energy = -0.548824238377E+02 energy without entropy= -0.534535064474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 63) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2398472E-04 (-0.2604158E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9012954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3439
1.9285 1.9285 1.2406 0.9058 0.9058 0.8945 0.6358 0.6358 0.4131 0.4131
0.4568 0.4102 0.4102 0.3129 0.3129 0.3804 0.3507 0.3252 0.1558 0.1558
0.1786 0.1324 0.0955 0.0955 0.0067 0.0098 0.0164 0.0164 0.0143 0.0739
0.0739 0.0345 0.0359 0.0384 0.0613 0.0613 0.0470 0.0606 0.0587 0.0537
0.0537 0.0530
free energy = -0.548824478224E+02 energy without entropy= -0.534534035179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2211792E-04 (-0.2425505E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9012168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
1.9394 1.9394 1.1403 1.1403 1.1557 0.9015 0.6259 0.6259 0.3053 0.3053
0.5065 0.5065 0.3533 0.3533 0.4356 0.3804 0.3487 0.3259 0.2089 0.1539
0.1539 0.1339 0.1233 0.1233 0.0085 0.0096 0.0141 0.0154 0.0176 0.0767
0.0763 0.0326 0.0326 0.0366 0.0497 0.0497 0.0509 0.0509 0.0603 0.0581
0.0598 0.0537 0.0537
free energy = -0.548824699403E+02 energy without entropy= -0.534532902911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2259264E-04 (-0.2317204E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9011072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3383
1.9477 1.9477 1.1312 0.8437 0.8437 0.9116 0.4791 0.6884 0.6884 0.4816
0.4816 0.5201 0.5201 0.4360 0.3824 0.1714 0.3499 0.3258 0.2093 0.1494
0.1494 0.1430 0.1173 0.1173 0.0295 0.0295 0.0110 0.0099 0.0148 0.0148
0.0764 0.0764 0.0328 0.0346 0.0346 0.0400 0.0612 0.0612 0.0539 0.0539
0.0584 0.0504 0.0540 0.0540
free energy = -0.548824925329E+02 energy without entropy= -0.534531891955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2072280E-04 (-0.2387978E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9011161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3026
1.6819 0.7027 0.9497 0.9497 0.8996 0.8996 0.7016 0.7016 0.5027 0.2164
0.4032 0.4032 0.3919 0.3352 0.3239 0.3239 0.1819 0.1819 0.2441 0.1274
0.1274 0.1083 0.1083 0.0033 0.0213 0.0213 0.0094 0.0127 0.0146 0.0697
0.0677 0.0585 0.0585 0.0597 0.0489 0.0544 0.0434 0.0277 0.0350 0.0320
free energy = -0.548825132557E+02 energy without entropy= -0.534531094157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 67) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2488260E-04 (-0.2502003E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9010434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3000
1.6698 0.9379 0.9379 0.9472 0.9472 0.5067 0.5067 0.6453 0.6453 0.5559
0.4661 0.4661 0.3895 0.3575 0.3295 0.3295 0.2573 0.1941 0.1941 0.0637
0.0637 0.1197 0.0862 0.0011 0.0142 0.0142 0.0135 0.0135 0.0135 0.0519
0.0519 0.0697 0.0697 0.0256 0.0603 0.0582 0.0582 0.0528 0.0506 0.0332
0.0319
free energy = -0.548825381383E+02 energy without entropy= -0.534529330783E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 68) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2302093E-04 (-0.2623458E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9009916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
1.4801 1.4801 1.0925 0.9810 0.8407 0.8407 0.7174 0.7174 0.5900 0.4493
0.4493 0.2496 0.4528 0.3845 0.3472 0.3256 0.2608 0.2608 0.0815 0.1682
0.1682 0.0767 0.0767 0.0888 0.0078 0.0078 0.0115 0.0120 0.0156 0.0324
0.0367 0.0367 0.0458 0.0458 0.0716 0.0503 0.0503 0.0672 0.0648 0.0603
0.0583 0.0540
free energy = -0.548825611593E+02 energy without entropy= -0.534528715357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1962080E-04 (-0.2250872E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9009353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
1.4790 1.4790 1.0872 0.9667 0.7664 0.7664 0.8204 0.8204 0.6273 0.4453
0.4453 0.2327 0.4513 0.3846 0.3323 0.3201 0.3201 0.2888 0.0890 0.1790
0.1790 0.0878 0.0878 0.0804 0.0804 0.0083 0.0083 0.0126 0.0138 0.0211
0.0466 0.0466 0.0825 0.0323 0.0363 0.0407 0.0702 0.0702 0.0505 0.0538
0.0594 0.0594 0.0600
free energy = -0.548825807801E+02 energy without entropy= -0.534527674083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 70) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1775810E-04 (-0.1868453E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9008746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
1.4430 1.4430 1.1255 1.0483 0.8325 0.8325 0.8146 0.8146 0.5857 0.4433
0.4433 0.5140 0.2324 0.3797 0.3797 0.3667 0.3396 0.3015 0.2076 0.2076
0.0966 0.1014 0.1014 0.0512 0.0512 0.0925 0.0093 0.0093 0.0125 0.0140
0.0243 0.0720 0.0697 0.0578 0.0578 0.0352 0.0352 0.0419 0.0419 0.0605
0.0589 0.0589 0.0539 0.0512
free energy = -0.548825985382E+02 energy without entropy= -0.534526686591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 71) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1686730E-04 (-0.1754680E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9008144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3418
1.9295 1.9295 1.0398 1.0398 0.8866 0.8866 0.6479 0.6479 0.3167 0.3167
0.5062 0.2616 0.2616 0.3510 0.3510 0.3244 0.2911 0.2911 0.2205 0.2205
0.0948 0.0948 0.0899 0.0899 0.0048 0.0119 0.0119 0.0113 0.0158 0.0631
0.0631 0.0594 0.0584 0.0548 0.0512 0.0432 0.0339 0.0339 0.0362 0.0310
free energy = -0.548826154055E+02 energy without entropy= -0.534525257158E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 72) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8311642E-05 (-0.2507300E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9008453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3404
2.0490 2.0490 0.9900 0.9900 0.9450 0.9450 0.6453 0.6453 0.2918 0.2918
0.5156 0.2292 0.2292 0.3559 0.3559 0.3259 0.3012 0.3012 0.2096 0.2096
0.1207 0.1207 0.1085 0.0701 0.0701 0.0061 0.0109 0.0121 0.0121 0.0155
0.0327 0.0327 0.0348 0.0401 0.0401 0.0648 0.0648 0.0607 0.0587 0.0522
0.0547
free energy = -0.548826237171E+02 energy without entropy= -0.534526805586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 73) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1192523E-04 (-0.1530595E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9008596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.0250 2.0250 1.0688 1.0688 0.9700 0.4688 0.4688 0.6190 0.6190 0.6385
0.6385 0.3153 0.3060 0.3060 0.3659 0.3627 0.3274 0.2741 0.2741 0.2551
0.0470 0.1118 0.1118 0.0853 0.0853 0.0101 0.0101 0.0108 0.0118 0.0155
0.0318 0.0318 0.0656 0.0656 0.0355 0.0422 0.0422 0.0606 0.0587 0.0526
0.0526 0.0537
free energy = -0.548826356423E+02 energy without entropy= -0.534526097791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3924615E-04 (-0.4217792E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9007518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
2.1494 1.7306 1.1886 1.1886 0.7472 0.7472 0.9828 0.6374 0.6374 0.6551
0.6551 0.1986 0.2975 0.2975 0.3788 0.3695 0.3275 0.2966 0.2966 0.2218
0.1427 0.0922 0.0922 0.0196 0.0196 0.0959 0.0078 0.0112 0.0123 0.0155
0.0219 0.0542 0.0542 0.0322 0.0360 0.0406 0.0477 0.0613 0.0613 0.0547
0.0547 0.0592 0.0552
free energy = -0.548826748885E+02 energy without entropy= -0.534523965669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 75) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2311122E-04 (-0.3463575E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9006753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3437
2.1693 1.6867 1.1898 1.1898 0.7445 0.7445 1.0060 0.6254 0.6254 0.6464
0.6464 0.2068 0.2974 0.2974 0.3890 0.3512 0.3416 0.2781 0.2781 0.2180
0.1449 0.0374 0.0374 0.0809 0.0809 0.0955 0.0105 0.0105 0.0775 0.0104
0.0152 0.0128 0.0238 0.0410 0.0410 0.0341 0.0375 0.0605 0.0605 0.0578
0.0578 0.0547 0.0547 0.0549
free energy = -0.548826979997E+02 energy without entropy= -0.534521835394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3651004E-04 (-0.3984838E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9004747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3094
2.3930 1.2191 1.2191 0.8018 0.5801 0.5801 0.6084 0.6084 0.5707 0.5707
0.4286 0.3520 0.1908 0.2866 0.2866 0.2104 0.2104 0.1806 0.1806 0.0934
0.0934 0.0331 0.0331 0.0874 0.0132 0.0333 0.0333 0.0101 0.0130 0.0130
0.0163 0.0244 0.0655 0.0342 0.0380 0.0398 0.0588 0.0556 0.0556 0.0514
free energy = -0.548827345097E+02 energy without entropy= -0.534519146574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 77) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4037641E-05 (-0.3022127E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9005623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3026
2.3930 0.9901 0.9901 0.6714 0.6714 0.8044 0.6673 0.6673 0.6388 0.6388
0.4234 0.2008 0.3499 0.2136 0.2136 0.2771 0.2771 0.1771 0.1771 0.0346
0.0825 0.0825 0.0373 0.0373 0.1007 0.0290 0.0290 0.0104 0.0152 0.0152
0.0152 0.0231 0.0670 0.0354 0.0342 0.0417 0.0579 0.0579 0.0529 0.0529
0.0506
free energy = -0.548827385474E+02 energy without entropy= -0.534518407662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 78) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1035415E-04 (-0.1064741E-04)
number of electron 88.0000011 magnetization
augmentation part 1.9004177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
2.4157 1.3771 1.3771 0.6658 0.6658 0.7985 0.6337 0.6337 0.5829 0.5829
0.4306 0.2003 0.3863 0.2478 0.2478 0.3033 0.3033 0.2322 0.0546 0.0870
0.0870 0.1232 0.1232 0.1144 0.0256 0.0256 0.0118 0.0118 0.0093 0.0093
0.0151 0.0697 0.0697 0.0248 0.0339 0.0365 0.0404 0.0584 0.0584 0.0501
0.0535 0.0521
free energy = -0.548827489015E+02 energy without entropy= -0.534516267394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 79) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.6480750E-06 (-0.9493883E-05)
number of electron 88.0000011 magnetization
augmentation part 1.9004177 magnetization
free energy = -0.548827482535E+02 energy without entropy= -0.534515570347E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0229 2 -94.6891 3 -62.7826 4 -62.0568 5 -62.8414
6 -62.1028 7 -61.9780 8 -62.0125 9 -62.0316 10 -60.3970
11 -79.9608 12 -80.0117 13 -79.8401 14 -79.9198 15 -43.3441
16 -41.7608 17 -41.4535 18 -41.3920 19 -43.4540 20 -41.7992
21 -41.5634 22 -42.9790 23 -43.4096 24 -41.6885 25 -43.2790
26 -42.6680 27 -47.1454 28 -41.5842 29 -41.4117 30 -41.7062
31 -41.4631 32 -41.5365 33 -41.4144 34 -41.5216 35 -41.5636
36 -46.1097 37 -46.7275 38 -43.2861
E-fermi : -5.7377 XC(G=0): -2.0912 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6320 2.00000
2 -20.6139 2.00000
3 -20.6010 2.00000
4 -20.5769 2.00000
5 -16.8135 2.00000
6 -16.3164 2.00000
7 -16.2835 2.00000
8 -16.2669 2.00000
9 -16.0561 2.00000
10 -15.8229 2.00000
11 -15.2034 2.00000
12 -14.7877 2.00000
13 -14.1846 2.00000
14 -12.6697 2.00000
15 -11.5740 2.00000
16 -9.5219 2.00000
17 -8.0495 2.00000
18 -8.0144 2.00000
19 -8.0123 2.00000
20 -8.0015 2.00000
21 -7.9874 2.00000
22 -6.1006 2.02778
23 -6.0866 2.03333
24 -6.0457 2.05168
25 -5.9481 2.05945
26 -5.8493 1.80050
27 -5.8407 1.75661
28 -5.8291 1.69099
29 -5.8208 1.64018
30 -5.8184 1.62487
31 -5.8154 1.60555
32 -5.8115 1.57954
33 -5.8081 1.55655
34 -5.7993 1.49445
35 -5.7952 1.46498
36 -5.7912 1.43499
37 -5.7877 1.40853
38 -5.7837 1.37802
39 -5.7776 1.32997
40 -5.7738 1.29959
41 -5.7682 1.25453
42 -5.7569 1.16188
43 -5.7552 1.14704
44 -5.7416 1.03310
45 -5.7351 0.97756
46 -5.7314 0.94660
47 -5.7184 0.83726
48 -5.7121 0.78492
49 -5.7071 0.74450
50 -5.7032 0.71246
51 -5.6909 0.61556
52 -5.6829 0.55501
53 -5.6784 0.52136
54 -5.6766 0.50870
55 -5.6680 0.44810
56 -5.6647 0.42544
57 -5.6593 0.38984
58 -5.6566 0.37185
59 -5.6474 0.31524
60 -5.6462 0.30842
61 -5.6378 0.25999
62 -5.6240 0.18922
63 -5.6165 0.15469
64 -5.6056 0.10921
65 -5.5753 0.01375
66 -5.5572 -0.02376
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.978 27.882 0.000 0.000 0.000 0.001 0.000 0.000
27.882 38.919 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.397 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.001 0.001 8.206 0.000 0.001 15.323 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.325 -0.000
0.000 0.000 0.001 -0.000 8.204 0.001 -0.000 15.320
total augmentation occupancy for first ion, spin component: 1
1.520 0.188 -0.025 0.005 0.011 0.004 0.001 -0.002
0.188 0.024 0.008 -0.007 -0.006 0.001 -0.000 -0.001
-0.025 0.008 0.472 -0.015 -0.029 0.028 -0.001 -0.001
0.005 -0.007 -0.015 0.435 0.010 -0.001 0.027 -0.000
0.011 -0.006 -0.029 0.010 0.523 -0.001 -0.000 0.031
0.004 0.001 0.028 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -227.82544 -262.93232 -93.89363 -90.72373 -17.58486 -92.20188
Hartree 739.08104 724.30939 806.94906 -53.93079 -8.91898 -70.05541
E(xc) -296.33717 -296.48066 -295.77866 -0.45760 0.04932 -0.01762
Local -1384.07306 -1326.18814 -1596.43917 144.21835 30.46329 155.99142
n-local -19.61287 -15.69794 -20.91720 3.28723 -0.71383 -3.82717
augment 11.53131 11.62729 11.45514 0.04220 0.09371 0.30577
Kinetic 1160.20466 1146.86846 1168.47471 -2.40750 -2.80430 9.71357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1252388 -12.5876218 -14.2434545 0.0281588 0.5843519 -0.0913217
in kB -3.6009304 -4.0742631 -4.6102101 0.0091142 0.1891384 -0.0295583
external PRESSURE = -4.0951345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.223E+01 -.284E+00 0.765E+01 -.224E+01 0.121E+00 -.774E+01 -.399E-02 0.220E+00 0.129E+00 0.128E-01 0.545E-02 0.578E-02
-.248E+02 -.611E+01 0.685E+02 0.230E+02 0.505E+01 -.648E+02 0.125E+01 0.116E+01 -.217E+01 0.484E-01 -.491E-01 -.131E+00
-.772E+01 0.297E+02 0.590E+00 0.836E+01 -.319E+02 -.364E+00 -.812E+00 0.258E+01 -.238E+00 -.121E-01 -.333E-02 0.193E-02
0.176E+02 -.178E+02 0.118E+02 -.278E+02 0.308E+02 -.176E+02 0.102E+02 -.130E+02 0.589E+01 0.199E-01 0.408E-02 -.332E-01
0.763E+00 -.782E+01 0.100E+02 -.127E+01 0.803E+01 -.107E+02 0.712E+00 -.313E+00 0.948E+00 0.505E-01 -.254E-01 0.274E-01
0.135E+02 0.795E+01 0.115E+02 -.187E+02 -.129E+02 -.252E+02 0.570E+01 0.538E+01 0.150E+02 0.327E-01 0.269E-01 0.224E-01
0.144E+02 -.177E+02 0.187E+02 -.256E+02 0.265E+02 -.288E+02 0.112E+02 -.878E+01 0.100E+02 -.364E-01 0.475E-02 0.106E-01
0.471E+01 0.693E+01 0.240E+02 -.481E+01 -.141E+02 -.385E+02 0.438E-01 0.755E+01 0.154E+02 0.480E-01 0.377E-01 -.329E-01
-.204E+02 0.651E+01 -.117E+01 0.355E+02 -.940E+01 -.770E+01 -.151E+02 0.291E+01 0.886E+01 -.216E-01 -.326E-03 -.836E-02
0.235E+02 0.152E+02 -.479E+02 -.262E+02 -.167E+02 0.538E+02 0.346E+01 0.198E+01 -.724E+01 -.571E-01 -.930E-01 0.804E-01
-.150E+02 -.337E+01 0.677E+01 0.156E+02 0.282E+01 -.678E+01 -.769E+00 0.650E+00 0.483E-01 -.736E-01 -.157E-02 0.661E-01
-.869E+01 0.293E+02 -.129E+02 0.907E+01 -.298E+02 0.129E+02 -.408E+00 0.815E+00 -.710E-01 -.403E-01 0.527E-02 -.583E-02
0.593E+01 -.493E+01 0.102E+01 -.706E+01 0.567E+01 -.372E-01 0.139E+01 -.871E+00 -.114E+01 -.140E-01 0.983E-02 0.325E-02
0.111E+01 -.174E+02 -.167E+02 -.115E+01 0.174E+02 0.162E+02 0.478E-01 -.592E-03 0.534E+00 0.162E-02 0.920E-03 -.124E-01
0.318E+02 -.487E+01 -.214E+02 -.363E+02 0.573E+01 0.240E+02 0.444E+01 -.877E+00 -.262E+01 0.284E-02 -.975E-03 -.568E-02
-.132E+01 -.220E+01 -.715E+00 0.129E+01 0.212E+01 0.737E+00 0.267E-02 0.224E-01 -.370E-02 -.366E-02 -.139E-02 -.570E-03
0.196E+01 0.236E+01 -.624E+00 -.202E+01 -.239E+01 0.630E+00 0.476E-02 0.626E-02 0.248E-01 0.462E-02 -.512E-03 -.133E-02
0.278E+01 -.130E+01 -.295E+01 -.278E+01 0.118E+01 0.281E+01 0.171E-01 -.778E-02 -.354E-01 0.108E-01 -.787E-02 0.115E-05
0.161E+02 -.182E+02 -.377E+01 -.202E+02 0.231E+02 0.566E+01 0.315E+01 -.394E+01 -.143E+01 0.522E-03 -.848E-03 0.655E-03
0.123E+00 -.590E+01 -.335E+01 0.195E-01 0.559E+01 0.330E+01 -.742E-01 0.678E-01 -.564E-01 -.549E-02 -.250E-02 0.893E-04
-.115E+01 -.407E+01 -.245E+01 0.116E+01 0.404E+01 0.245E+01 -.213E-01 0.959E-02 -.145E-01 -.479E-02 -.384E-04 0.207E-03
0.128E+01 -.165E+02 -.317E+02 -.126E+01 0.181E+02 0.351E+02 -.674E-01 -.210E+01 -.429E+01 0.153E-01 0.350E-01 0.430E-01
-.852E+01 0.375E+01 0.846E+01 0.126E+02 -.854E+01 -.103E+02 -.308E+01 0.350E+01 0.143E+01 0.280E-03 -.342E-02 0.478E-03
0.649E+01 0.165E+01 -.114E+01 -.631E+01 -.163E+01 0.113E+01 -.340E-01 -.107E-01 -.195E-01 0.669E-02 0.380E-02 -.104E-02
-.244E+02 0.182E+02 -.218E+02 0.277E+02 -.208E+02 0.249E+02 -.328E+01 0.273E+01 -.308E+01 -.510E-02 -.113E-02 0.749E-02
-.109E+02 -.106E+02 -.341E+02 0.119E+02 0.115E+02 0.367E+02 -.155E+01 -.123E+01 -.396E+01 -.100E-01 -.106E-01 -.406E-01
0.142E+02 0.370E+01 0.122E+02 -.201E+02 -.478E+01 -.132E+02 0.461E+01 0.959E+00 0.128E+01 -.716E-02 0.107E-03 0.318E-02
0.929E+00 0.134E+00 0.200E+01 -.901E+00 -.175E+00 -.196E+01 0.195E-02 -.252E-02 0.738E-02 -.111E-01 -.155E-02 -.212E-02
0.174E+01 -.807E+00 0.209E+01 -.170E+01 0.811E+00 -.206E+01 0.313E-02 0.149E-01 0.131E-01 -.155E-01 0.803E-02 -.591E-02
-.154E+01 -.376E+01 -.175E+01 0.141E+01 0.339E+01 0.160E+01 0.145E-01 -.374E-01 -.590E-01 0.617E-02 0.970E-02 0.115E-01
0.281E+01 -.815E-01 -.830E+00 -.273E+01 0.120E+00 0.807E+00 0.310E-01 0.166E-01 -.144E-01 0.137E-01 0.130E-01 0.102E-01
-.424E+01 -.623E+00 0.299E+01 0.417E+01 0.457E+00 -.277E+01 -.272E-01 -.129E-01 0.211E-01 -.629E-02 -.100E-02 0.431E-02
-.288E-01 0.661E+00 0.275E+01 0.706E-01 -.648E+00 -.275E+01 -.688E-02 0.113E-01 0.230E-01 0.111E-01 -.391E-02 -.345E-02
0.157E+01 -.267E+01 -.901E+00 -.158E+01 0.266E+01 0.908E+00 -.218E-02 -.404E-02 -.602E-02 0.762E-02 -.149E-03 -.693E-02
-.258E+01 -.284E+01 0.125E+01 0.240E+01 0.302E+01 -.145E+01 -.214E-01 0.630E-02 -.581E-01 -.596E-02 -.297E-03 0.113E-02
-.346E+01 -.470E+01 -.183E+02 0.332E+01 0.506E+01 0.210E+02 -.750E-01 -.421E+00 -.245E+01 -.716E-02 -.295E-03 0.190E-02
-.230E+02 -.329E+01 0.141E+02 0.286E+02 0.387E+01 -.158E+02 -.429E+01 -.437E+00 0.142E+01 -.799E-02 -.491E-03 0.365E-02
-.215E+02 0.295E+02 -.122E+02 0.245E+02 -.333E+02 0.139E+02 -.302E+01 0.390E+01 -.181E+01 -.186E-03 0.871E-02 -.127E-01
-----------------------------------------------------------------------------------------------
-.135E+02 -.232E+01 -.303E+02 0.107E-13 0.284E-13 -.249E-13 0.136E+02 0.237E+01 0.303E+02 -.519E-01 -.365E-01 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.001210 0.061613 0.049913
20.43040 3.02462 6.74790 -0.538763 0.053451 1.467673
8.61905 2.31110 10.81051 -0.182333 0.315952 -0.010351
21.91900 7.82617 1.23350 0.043220 -0.030281 0.015442
3.27030 15.06510 7.78632 0.258386 -0.121752 0.349845
3.31358 11.88003 10.38858 0.505094 0.487253 1.250462
15.08044 11.69602 9.26381 0.010782 -0.056125 -0.012926
0.63065 9.77080 5.67781 -0.012816 0.370065 0.870080
11.64681 4.83424 3.10873 0.033845 0.017760 -0.015478
19.69013 2.75411 8.40553 0.671109 0.388031 -1.315345
16.95311 5.05093 12.23089 -0.191159 0.091477 0.098922
14.77984 2.47080 0.47639 -0.065718 0.311948 -0.065802
8.76537 7.91837 13.13256 0.242221 -0.121004 -0.152417
8.20870 10.30367 17.19560 0.013166 0.029642 0.037304
10.67900 5.02527 3.68397 -0.017206 -0.015480 -0.025726
10.04466 13.96940 1.06573 -0.027838 -0.057495 0.017617
6.07145 3.79558 2.14058 -0.057466 -0.019899 0.029020
4.01409 2.66316 10.92036 0.033116 -0.133002 -0.168073
7.81347 4.64527 10.80021 -0.903882 1.004232 0.459969
14.34149 5.73236 14.65116 0.063207 -0.244526 -0.106994
16.71097 9.51813 14.69514 -0.017606 -0.027509 -0.008544
0.64810 10.29107 6.73411 -0.032537 -0.405303 -0.843800
8.25500 4.09590 10.60460 1.007039 -1.299402 -0.443149
5.03930 7.62982 13.61801 0.160301 0.009532 -0.024242
15.79146 11.10361 9.93282 0.020437 0.086150 -0.048487
3.73528 12.22043 11.47052 -0.544015 -0.380046 -1.395624
12.01459 7.19121 11.78556 -1.248880 -0.124973 0.254096
15.07915 15.12594 6.71734 0.019069 -0.045635 0.041454
17.91492 8.91364 6.54130 0.026081 0.026378 0.031681
-0.95302 6.38687 8.73785 -0.109180 -0.401954 -0.197470
0.28174 9.55225 12.00051 0.121488 0.068005 -0.027507
6.69173 13.60820 8.47948 -0.100019 -0.180462 0.235887
2.32978 2.16995 3.45902 0.046644 0.019782 0.021886
2.25348 12.67816 0.66719 -0.003778 -0.008913 -0.006720
8.20393 11.46790 10.47381 -0.204225 0.195389 -0.257219
12.16304 7.36451 12.71362 -0.225421 -0.063480 0.308603
12.77379 7.28539 11.60577 1.253811 0.136479 -0.359625
0.57640 6.97716 1.62723 -0.044962 0.064103 -0.054354
-----------------------------------------------------------------------------------
total drift: -0.023087 0.016898 0.002921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.8827482535 eV
energy without entropy= -53.4515570347 energy(sigma->0) = -54.40568451
d Force = 0.6944609E-01[ 0.742E-01, 0.647E-01] d Energy = 0.6957028E-01-0.124E-03
d Force =-0.3107377E+01[-0.319E+01,-0.302E+01] d Ewald =-0.3108857E+01 0.148E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.999E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 85.8243
eigenvalue spectrum of G is650.3564352.8619 89.2235 78.5675 43.1600 33.9822 12.9182 12.9182 5.8236 4.0423
1.3678 0.2641 0.9106 0.6223 0.3454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6242019E-01 (-0.2476685E+01)
number of electron 87.9999931 magnetization
augmentation part 1.9137178 magnetization
free energy = -0.548203287110E+02 energy without entropy= -0.533821336850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5372886E+01 (-0.8328497E+00)
number of electron 87.9999957 magnetization
augmentation part 1.4256441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0358
0.0358
free energy = -0.601932151999E+02 energy without entropy= -0.596394712337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.2691207E+01 (-0.4443221E+00)
number of electron 87.9999981 magnetization
augmentation part 1.9617994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0339
0.0458 0.0219
free energy = -0.575020084654E+02 energy without entropy= -0.569495567437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1820901E+01 (-0.2972702E+00)
number of electron 87.9999893 magnetization
augmentation part 2.4596916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0402
0.0681 0.0263 0.0263
free energy = -0.556811073796E+02 energy without entropy= -0.548924757931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6109048E+00 (-0.2003727E+00)
number of electron 87.9999972 magnetization
augmentation part 1.4397384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0488
0.0984 0.0539 0.0239 0.0190
free energy = -0.550702025553E+02 energy without entropy= -0.536990397883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1933424E+00 (-0.1061713E+00)
number of electron 87.9999944 magnetization
augmentation part 1.8698043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0855
0.2540 0.0993 0.0279 0.0279 0.0184
free energy = -0.548768601307E+02 energy without entropy= -0.534359819098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5075204E+00 (-0.1306999E+00)
number of electron 87.9999902 magnetization
augmentation part 1.8997955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0913
0.3510 0.1023 0.0289 0.0289 0.0188 0.0180
free energy = -0.553843805190E+02 energy without entropy= -0.543893331722E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4286506E+00 (-0.1928355E+00)
number of electron 87.9999934 magnetization
augmentation part 2.2371895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0915
0.4065 0.1038 0.0410 0.0273 0.0273 0.0163 0.0181
free energy = -0.549557298752E+02 energy without entropy= -0.539394369010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5310621E-01 (-0.8254849E-01)
number of electron 87.9999936 magnetization
augmentation part 1.5090785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.4512 0.1012 0.0750 0.0282 0.0282 0.0192 0.0166 0.0166
free energy = -0.549026236640E+02 energy without entropy= -0.534443097073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6002150E-01 (-0.5450562E-01)
number of electron 87.9999923 magnetization
augmentation part 2.0205991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1075
0.5287 0.1819 0.1032 0.0456 0.0283 0.0283 0.0183 0.0165 0.0165
free energy = -0.548426021632E+02 energy without entropy= -0.534295111433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5634716E-01 (-0.3650710E-01)
number of electron 87.9999929 magnetization
augmentation part 1.9387678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1259
0.6742 0.2746 0.1041 0.0589 0.0396 0.0282 0.0282 0.0184 0.0164 0.0164
free energy = -0.548989493256E+02 energy without entropy= -0.534998738894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4482978E-01 (-0.3908690E-01)
number of electron 87.9999931 magnetization
augmentation part 1.9361769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1376
0.7968 0.3101 0.1117 0.0982 0.0516 0.0372 0.0282 0.0282 0.0184 0.0164
0.0164
free energy = -0.548541195464E+02 energy without entropy= -0.535047722716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8825703E-03 (-0.1953914E-01)
number of electron 87.9999929 magnetization
augmentation part 1.9970082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1461
0.8721 0.3313 0.1922 0.1022 0.0653 0.0459 0.0359 0.0282 0.0282 0.0184
0.0164 0.0164
free energy = -0.548550021167E+02 energy without entropy= -0.534697999237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4084145E-02 (-0.1024356E-01)
number of electron 87.9999930 magnetization
augmentation part 1.9592064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1450
0.8714 0.3327 0.2568 0.1024 0.0776 0.0571 0.0436 0.0362 0.0282 0.0282
0.0184 0.0164 0.0164
free energy = -0.548509179718E+02 energy without entropy= -0.534507953485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.4513142E-02 (-0.5432269E-02)
number of electron 87.9999931 magnetization
augmentation part 1.9612155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1486
0.7518 0.3959 0.3959 0.1348 0.1037 0.0672 0.0488 0.0391 0.0356 0.0282
0.0282 0.0184 0.0164 0.0164
free energy = -0.548464048302E+02 energy without entropy= -0.534591944334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2515056E-02 (-0.3172441E-02)
number of electron 87.9999931 magnetization
augmentation part 1.9535409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1659
0.7483 0.7483 0.3621 0.1661 0.1033 0.0763 0.0575 0.0164 0.0164 0.0184
0.0282 0.0282 0.0454 0.0380 0.0356
free energy = -0.548489198865E+02 energy without entropy= -0.534228102569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8327898E-03 (-0.4019073E-02)
number of electron 87.9999932 magnetization
augmentation part 1.9127035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1705
0.8311 0.8311 0.3507 0.1733 0.1013 0.1013 0.0652 0.0524 0.0164 0.0164
0.0184 0.0282 0.0282 0.0430 0.0369 0.0342
free energy = -0.548480870967E+02 energy without entropy= -0.534342549224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1782925E-02 (-0.2118296E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9113914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1790
0.9119 0.9119 0.3178 0.2345 0.1652 0.1059 0.0728 0.0589 0.0470 0.0164
0.0164 0.0184 0.0282 0.0282 0.0378 0.0373 0.0340
free energy = -0.548463041721E+02 energy without entropy= -0.534265455751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 19) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1460974E-02 (-0.1644712E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9219603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1980
1.0426 1.0426 0.3687 0.3687 0.1741 0.1060 0.0807 0.0661 0.0537 0.0458
0.0164 0.0164 0.0184 0.0282 0.0282 0.0379 0.0366 0.0332
free energy = -0.548477651465E+02 energy without entropy= -0.534184370153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1364097E-02 (-0.2595704E-02)
number of electron 87.9999933 magnetization
augmentation part 1.8918087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2296
1.3112 1.3112 0.4557 0.4557 0.1798 0.1067 0.1036 0.0742 0.0601 0.0164
0.0164 0.0184 0.0486 0.0282 0.0282 0.0428 0.0366 0.0366 0.0328
free energy = -0.548491292438E+02 energy without entropy= -0.534216233221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7154827E-03 (-0.2434339E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9180620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
1.4056 1.4056 0.5398 0.4307 0.1891 0.1135 0.1135 0.0783 0.0759 0.0576
0.0484 0.0164 0.0164 0.0184 0.0282 0.0282 0.0416 0.0368 0.0363 0.0327
free energy = -0.548484137610E+02 energy without entropy= -0.534211500045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1237163E-02 (-0.1273610E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9067260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
1.4255 1.4255 0.5804 0.4193 0.2148 0.1482 0.1135 0.0971 0.0769 0.0618
0.0545 0.0475 0.0164 0.0164 0.0184 0.0282 0.0282 0.0414 0.0366 0.0366
0.0328
free energy = -0.548471765984E+02 energy without entropy= -0.534148617598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1318628E-03 (-0.1201743E-02)
number of electron 87.9999933 magnetization
augmentation part 1.9103078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2311
1.5858 1.2231 0.6034 0.4280 0.3049 0.1701 0.1147 0.1042 0.0801 0.0696
0.0576 0.0164 0.0164 0.0184 0.0484 0.0282 0.0282 0.0428 0.0382 0.0371
0.0360 0.0327
free energy = -0.548473084611E+02 energy without entropy= -0.534182533236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7616514E-04 (-0.1075897E-02)
number of electron 87.9999934 magnetization
augmentation part 1.9116463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
2.0718 0.7607 0.7607 0.5871 0.3850 0.1819 0.1124 0.1124 0.0908 0.0748
0.0624 0.0549 0.0478 0.0164 0.0164 0.0184 0.0282 0.0282 0.0416 0.0365
0.0365 0.0328 0.0341
free energy = -0.548472322960E+02 energy without entropy= -0.534129489316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4889983E-03 (-0.5119898E-03)
number of electron 87.9999934 magnetization
augmentation part 1.8996735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
2.1530 0.7894 0.7894 0.6233 0.3728 0.1853 0.1119 0.1119 0.0957 0.0957
0.0732 0.0617 0.0538 0.0164 0.0164 0.0184 0.0480 0.0282 0.0282 0.0415
0.0366 0.0366 0.0327 0.0332
free energy = -0.548467432976E+02 energy without entropy= -0.534101682584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1420649E-03 (-0.1923129E-03)
number of electron 87.9999934 magnetization
augmentation part 1.9008454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
2.2117 0.8486 0.8486 0.6658 0.3256 0.2450 0.1619 0.1309 0.1016 0.1016
0.0747 0.0639 0.0164 0.0164 0.0184 0.0566 0.0282 0.0282 0.0524 0.0475
0.0414 0.0365 0.0365 0.0328 0.0334
free energy = -0.548468853626E+02 energy without entropy= -0.534149304946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4493590E-04 (-0.8786307E-04)
number of electron 87.9999934 magnetization
augmentation part 1.8993391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2434
2.2113 0.8588 0.8588 0.6705 0.3213 0.2271 0.1509 0.1509 0.1064 0.1064
0.0820 0.0769 0.0625 0.0164 0.0164 0.0184 0.0576 0.0282 0.0282 0.0517
0.0478 0.0414 0.0365 0.0365 0.0327 0.0333
free energy = -0.548468404267E+02 energy without entropy= -0.534115769920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3635338E-04 (-0.3777916E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9011247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2522
2.1827 0.8930 0.8930 0.6994 0.3306 0.3333 0.3333 0.1810 0.1137 0.1135
0.0959 0.0752 0.0647 0.0164 0.0164 0.0184 0.0592 0.0282 0.0282 0.0542
0.0505 0.0476 0.0414 0.0365 0.0365 0.0328 0.0334
free energy = -0.548468767801E+02 energy without entropy= -0.534124307571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2547240E-04 (-0.3800771E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9036977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2549
2.1798 0.9075 0.9075 0.7269 0.3962 0.3962 0.3397 0.1834 0.1381 0.1155
0.1123 0.0972 0.0750 0.0644 0.0164 0.0164 0.0184 0.0584 0.0282 0.0282
0.0540 0.0506 0.0476 0.0414 0.0365 0.0365 0.0328 0.0334
free energy = -0.548469022525E+02 energy without entropy= -0.534131021745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5085329E-04 (-0.3210999E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9037442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
2.2189 0.9618 0.9618 0.7563 0.4700 0.4700 0.3916 0.2711 0.1768 0.1171
0.1107 0.0969 0.0750 0.0702 0.0164 0.0164 0.0184 0.0641 0.0282 0.0282
0.0584 0.0538 0.0503 0.0476 0.0414 0.0365 0.0365 0.0328 0.0334
free energy = -0.548469531058E+02 energy without entropy= -0.534133866228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4019762E-04 (-0.1823730E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9031371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.2615 1.0317 1.0317 0.7207 0.5994 0.4229 0.4229 0.2941 0.1768 0.1184
0.1096 0.0998 0.0941 0.0751 0.0164 0.0164 0.0184 0.0652 0.0282 0.0282
0.0608 0.0574 0.0537 0.0476 0.0504 0.0414 0.0365 0.0365 0.0328 0.0334
free energy = -0.548469933034E+02 energy without entropy= -0.534134331500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 32) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1657510E-04 (-0.1220403E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9021454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2831
2.3285 1.1758 1.1758 0.6932 0.6932 0.4100 0.4100 0.3444 0.2594 0.1788
0.1157 0.1120 0.0966 0.0863 0.0748 0.0164 0.0164 0.0184 0.0645 0.0282
0.0282 0.0590 0.0571 0.0535 0.0476 0.0503 0.0414 0.0365 0.0365 0.0328
0.0334
free energy = -0.548469767283E+02 energy without entropy= -0.534128017654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 33) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2636300E-04 (-0.1174345E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9026107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2909
2.3899 1.2625 1.2625 0.7286 0.7286 0.5086 0.3754 0.3754 0.2952 0.1784
0.1147 0.1147 0.0991 0.0991 0.0815 0.0748 0.0164 0.0164 0.0184 0.0282
0.0282 0.0645 0.0590 0.0569 0.0535 0.0476 0.0503 0.0414 0.0365 0.0365
0.0328 0.0334
free energy = -0.548470030913E+02 energy without entropy= -0.534140619275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 34) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1116446E-04 (-0.1117385E-04)
number of electron 87.9999934 magnetization
augmentation part 1.9019116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3004
2.5005 1.3854 1.2590 0.7880 0.7880 0.5808 0.3986 0.3986 0.3099 0.1779
0.1625 0.1159 0.1116 0.0968 0.0862 0.0748 0.0164 0.0164 0.0184 0.0282
0.0282 0.0646 0.0588 0.0588 0.0558 0.0536 0.0503 0.0476 0.0414 0.0365
0.0365 0.0328 0.0334
free energy = -0.548470142557E+02 energy without entropy= -0.534133869804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 35) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1384743E-05 (-0.8723160E-05)
number of electron 87.9999934 magnetization
augmentation part 1.9019116 magnetization
free energy = -0.548470128710E+02 energy without entropy= -0.534130623389E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0196 2 -94.7050 3 -62.7802 4 -62.0510 5 -62.8359
6 -62.1029 7 -61.9704 8 -62.0046 9 -62.0235 10 -60.4172
11 -79.9503 12 -80.0052 13 -79.8337 14 -79.9155 15 -43.3476
16 -41.7558 17 -41.4474 18 -41.3883 19 -43.2025 20 -41.7523
21 -41.5534 22 -42.9790 23 -43.1669 24 -41.6921 25 -43.2679
26 -42.6667 27 -47.4457 28 -41.5767 29 -41.4035 30 -41.6921
31 -41.4577 32 -41.5275 33 -41.4088 34 -41.5166 35 -41.5574
36 -46.3887 37 -47.0013 38 -43.2874
E-fermi : -5.7328 XC(G=0): -2.0899 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6267 2.00000
2 -20.6073 2.00000
3 -20.5964 2.00000
4 -20.5718 2.00000
5 -17.1425 2.00000
6 -16.3167 2.00000
7 -16.2828 2.00000
8 -16.2571 2.00000
9 -16.0541 2.00000
10 -15.8222 2.00000
11 -15.1816 2.00000
12 -14.6703 2.00000
13 -14.1820 2.00000
14 -12.6658 2.00000
15 -11.4620 2.00000
16 -9.5426 2.00000
17 -8.0442 2.00000
18 -8.0098 2.00000
19 -8.0074 2.00000
20 -7.9964 2.00000
21 -7.9856 2.00000
22 -6.1063 2.02394
23 -6.0761 2.03566
24 -6.0329 2.05526
25 -5.9402 2.05708
26 -5.8445 1.80105
27 -5.8359 1.75669
28 -5.8256 1.69925
29 -5.8167 1.64530
30 -5.8136 1.62577
31 -5.8096 1.59957
32 -5.8067 1.58025
33 -5.8030 1.55541
34 -5.7941 1.49297
35 -5.7903 1.46493
36 -5.7864 1.43599
37 -5.7830 1.41062
38 -5.7782 1.37363
39 -5.7722 1.32628
40 -5.7694 1.30402
41 -5.7643 1.26320
42 -5.7530 1.16978
43 -5.7506 1.14986
44 -5.7371 1.03626
45 -5.7299 0.97504
46 -5.7256 0.93920
47 -5.7112 0.81786
48 -5.7052 0.76888
49 -5.7014 0.73771
50 -5.6972 0.70393
51 -5.6866 0.61992
52 -5.6789 0.56168
53 -5.6717 0.50880
54 -5.6708 0.50184
55 -5.6641 0.45489
56 -5.6597 0.42503
57 -5.6546 0.39111
58 -5.6517 0.37192
59 -5.6431 0.31889
60 -5.6416 0.30990
61 -5.6325 0.25795
62 -5.6189 0.18843
63 -5.6149 0.16931
64 -5.5941 0.08494
65 -5.5747 0.02482
66 -5.5667 0.00518
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.977 27.882 0.000 0.000 0.000 0.001 0.000 0.000
27.882 38.919 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.397 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.001 0.001 8.206 0.000 0.001 15.323 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.325 -0.000
0.000 0.000 0.001 -0.000 8.204 0.001 -0.000 15.320
total augmentation occupancy for first ion, spin component: 1
1.519 0.188 -0.024 0.004 0.012 0.004 0.001 -0.002
0.188 0.024 0.008 -0.007 -0.006 0.001 -0.000 -0.001
-0.024 0.008 0.473 -0.011 -0.028 0.029 -0.001 -0.001
0.004 -0.007 -0.011 0.435 0.010 -0.000 0.027 -0.000
0.012 -0.006 -0.028 0.010 0.530 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -225.80564 -262.89958 -98.02515 -89.79769 -18.94634 -92.19539
Hartree 738.82371 725.45497 804.94799 -54.57293 -9.49809 -69.86423
E(xc) -296.28725 -296.45815 -295.75192 -0.44396 0.04334 -0.01718
Local -1385.59882 -1327.84107 -1589.56468 144.45445 32.33643 156.07487
n-local -19.72541 -15.80240 -20.97750 3.41396 -0.80447 -3.82306
augment 11.56318 11.67534 11.48292 0.02714 0.10218 0.31022
Kinetic 1160.13138 1147.44294 1168.04727 -2.97809 -2.64606 9.44035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9925487 -12.5216589 -13.9347741 0.1028828 0.5870045 -0.0744233
in kB -3.5579823 -4.0529127 -4.5102988 0.0333003 0.1899970 -0.0240887
external PRESSURE = -4.0403979 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.212E+01 -.252E+00 0.779E+01 -.212E+01 0.992E-01 -.788E+01 -.675E-02 0.220E+00 0.135E+00 0.210E-02 -.473E-02 0.902E-03
-.252E+02 -.742E+01 0.669E+02 0.234E+02 0.622E+01 -.636E+02 0.118E+01 0.126E+01 -.182E+01 -.297E-02 -.655E-02 0.202E-01
-.743E+01 0.283E+02 0.673E+00 0.796E+01 -.302E+02 -.473E+00 -.691E+00 0.222E+01 -.209E+00 -.677E-03 0.526E-03 -.247E-02
0.178E+02 -.178E+02 0.117E+02 -.279E+02 0.309E+02 -.175E+02 0.102E+02 -.131E+02 0.586E+01 0.790E-03 0.432E-04 -.510E-02
0.749E+00 -.761E+01 0.995E+01 -.119E+01 0.779E+01 -.105E+02 0.693E+00 -.294E+00 0.912E+00 0.103E-02 0.392E-02 0.585E-02
0.136E+02 0.773E+01 0.117E+02 -.188E+02 -.125E+02 -.255E+02 0.571E+01 0.528E+01 0.150E+02 0.799E-03 0.650E-02 0.141E-02
0.145E+02 -.176E+02 0.187E+02 -.258E+02 0.262E+02 -.287E+02 0.113E+02 -.869E+01 0.997E+01 -.309E-02 -.180E-02 0.301E-02
0.484E+01 0.727E+01 0.238E+02 -.496E+01 -.147E+02 -.383E+02 0.992E-01 0.777E+01 0.153E+02 0.344E-02 0.157E-02 0.164E-02
-.204E+02 0.634E+01 -.116E+01 0.356E+02 -.920E+01 -.772E+01 -.152E+02 0.287E+01 0.885E+01 -.680E-02 0.300E-02 0.390E-02
0.239E+02 0.162E+02 -.466E+02 -.269E+02 -.180E+02 0.526E+02 0.365E+01 0.222E+01 -.731E+01 0.111E-01 -.696E-03 -.109E-01
-.147E+02 -.327E+01 0.658E+01 0.152E+02 0.271E+01 -.649E+01 -.749E+00 0.647E+00 0.553E-02 -.615E-03 0.280E-02 -.856E-02
-.891E+01 0.291E+02 -.127E+02 0.926E+01 -.296E+02 0.127E+02 -.411E+00 0.791E+00 -.668E-01 -.312E-02 -.345E-03 -.517E-02
0.533E+01 -.454E+01 0.124E+01 -.643E+01 0.529E+01 -.257E+00 0.130E+01 -.865E+00 -.113E+01 0.542E-02 -.113E-01 -.380E-02
0.106E+01 -.173E+02 -.171E+02 -.110E+01 0.173E+02 0.166E+02 0.555E-01 0.153E-01 0.524E+00 -.529E-03 -.611E-02 0.104E-01
0.319E+02 -.480E+01 -.214E+02 -.364E+02 0.565E+01 0.240E+02 0.445E+01 -.864E+00 -.262E+01 -.193E-02 0.643E-03 0.149E-02
-.140E+01 -.225E+01 -.743E+00 0.136E+01 0.217E+01 0.765E+00 0.300E-02 0.225E-01 -.375E-02 -.107E-02 0.217E-03 -.831E-03
0.193E+01 0.235E+01 -.624E+00 -.200E+01 -.237E+01 0.629E+00 0.499E-02 0.634E-02 0.248E-01 -.136E-03 -.487E-03 -.299E-03
0.279E+01 -.128E+01 -.294E+01 -.277E+01 0.116E+01 0.281E+01 0.169E-01 -.766E-02 -.350E-01 0.288E-02 -.144E-02 -.764E-03
0.164E+02 -.173E+02 -.388E+01 -.203E+02 0.218E+02 0.568E+01 0.322E+01 -.376E+01 -.144E+01 0.495E-02 -.147E-01 -.845E-03
-.375E-01 -.581E+01 -.331E+01 0.149E+00 0.552E+01 0.327E+01 -.787E-01 0.715E-01 -.612E-01 -.112E-02 0.221E-02 -.130E-02
-.115E+01 -.406E+01 -.246E+01 0.115E+01 0.403E+01 0.247E+01 -.219E-01 0.951E-02 -.150E-01 -.349E-03 0.588E-03 -.657E-03
0.117E+01 -.169E+02 -.314E+02 -.113E+01 0.187E+02 0.348E+02 -.834E-01 -.217E+01 -.427E+01 0.124E-02 0.590E-02 0.107E-01
-.944E+01 0.423E+01 0.841E+01 0.134E+02 -.861E+01 -.102E+02 -.317E+01 0.339E+01 0.142E+01 0.443E-02 -.219E-01 0.159E-02
0.659E+01 0.174E+01 -.116E+01 -.638E+01 -.171E+01 0.115E+01 -.333E-01 -.106E-01 -.194E-01 -.115E-02 -.857E-03 -.441E-03
-.246E+02 0.180E+02 -.217E+02 0.279E+02 -.206E+02 0.247E+02 -.330E+01 0.270E+01 -.306E+01 0.337E-04 -.983E-03 0.141E-02
-.109E+02 -.105E+02 -.342E+02 0.119E+02 0.113E+02 0.367E+02 -.155E+01 -.121E+01 -.396E+01 -.182E-02 0.351E-03 -.463E-02
0.145E+02 0.363E+01 0.130E+02 -.204E+02 -.474E+01 -.144E+02 0.465E+01 0.963E+00 0.153E+01 -.960E-03 -.187E-02 -.264E-02
0.908E+00 0.120E+00 0.200E+01 -.891E+00 -.164E+00 -.197E+01 0.177E-02 -.274E-02 0.765E-02 -.228E-03 0.609E-03 0.102E-02
0.174E+01 -.809E+00 0.209E+01 -.171E+01 0.821E+00 -.207E+01 0.291E-02 0.148E-01 0.132E-01 -.721E-03 -.401E-03 0.542E-03
-.153E+01 -.392E+01 -.177E+01 0.140E+01 0.352E+01 0.162E+01 0.127E-01 -.454E-01 -.619E-01 0.368E-03 -.323E-02 0.303E-03
0.285E+01 -.562E-01 -.811E+00 -.276E+01 0.110E+00 0.799E+00 0.311E-01 0.167E-01 -.143E-01 0.951E-03 0.937E-03 -.441E-03
-.419E+01 -.616E+00 0.302E+01 0.412E+01 0.449E+00 -.281E+01 -.264E-01 -.125E-01 0.206E-01 0.107E-03 0.337E-02 0.177E-02
-.233E-01 0.648E+00 0.279E+01 0.754E-01 -.639E+00 -.279E+01 -.697E-02 0.111E-01 0.235E-01 -.201E-03 -.414E-03 0.811E-03
0.162E+01 -.268E+01 -.923E+00 -.162E+01 0.268E+01 0.923E+00 -.221E-02 -.404E-02 -.607E-02 0.274E-03 0.107E-02 -.112E-02
-.259E+01 -.291E+01 0.136E+01 0.241E+01 0.309E+01 -.155E+01 -.203E-01 0.561E-02 -.580E-01 -.345E-03 0.263E-02 -.972E-03
-.301E+01 -.431E+01 -.188E+02 0.291E+01 0.464E+01 0.219E+02 -.474E-01 -.394E+00 -.263E+01 0.617E-05 -.802E-03 -.923E-03
-.233E+02 -.357E+01 0.137E+02 0.288E+02 0.419E+01 -.154E+02 -.434E+01 -.470E+00 0.136E+01 0.116E-03 -.798E-03 -.240E-02
-.215E+02 0.296E+02 -.121E+02 0.245E+02 -.334E+02 0.139E+02 -.302E+01 0.391E+01 -.180E+01 0.307E-02 -.407E-02 0.649E-03
-----------------------------------------------------------------------------------------------
-.139E+02 -.248E+01 -.304E+02 -.355E-13 0.000E+00 -.124E-13 0.138E+02 0.254E+01 0.304E+02 0.153E-01 -.465E-01 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.002202 0.061639 0.052463
20.46088 3.04767 6.75656 -0.556050 0.046484 1.482388
8.61585 2.26979 10.80853 -0.162985 0.277233 -0.011136
21.91924 7.82714 1.23418 0.038930 -0.025740 0.012315
3.25000 15.07427 7.77730 0.252644 -0.114103 0.338529
3.32378 11.87694 10.40120 0.515364 0.479060 1.277363
15.07535 11.69389 9.26531 0.020866 -0.062350 -0.004706
0.62975 9.76690 5.68304 -0.011224 0.367374 0.830445
11.64758 4.83552 3.10866 0.049517 0.015013 -0.023886
19.69337 2.73802 8.40473 0.697204 0.428952 -1.314452
16.95443 5.05873 12.20708 -0.180096 0.090647 0.086043
14.77518 2.47195 0.48005 -0.069869 0.303676 -0.062360
8.74236 7.93809 13.12335 0.208212 -0.120147 -0.151079
8.18571 10.31919 17.16613 0.017133 0.034133 0.035641
10.67947 5.02340 3.68265 -0.033907 -0.012147 -0.017292
10.04017 13.96344 1.06595 -0.029872 -0.059462 0.017687
6.07052 3.79521 2.14142 -0.057103 -0.019560 0.028813
4.02298 2.66390 10.92944 0.033034 -0.129166 -0.164344
7.80191 4.65590 10.80185 -0.729161 0.759751 0.360042
14.31558 5.74637 14.66788 0.032164 -0.222230 -0.109236
16.71057 9.51687 14.69473 -0.018759 -0.027780 -0.009075
0.65107 10.30229 6.73094 -0.035645 -0.403163 -0.810067
8.26576 4.11786 10.60092 0.812181 -1.017990 -0.346122
5.04156 7.62914 13.61706 0.173248 0.011838 -0.026903
15.79428 11.10691 9.93183 0.010830 0.095003 -0.058265
3.74602 12.21209 11.48453 -0.551740 -0.379158 -1.412362
12.02718 7.18717 11.78301 -1.283485 -0.149891 0.114105
15.08007 15.12330 6.71943 0.018455 -0.046916 0.042186
17.91458 8.91457 6.54220 0.025755 0.026306 0.031202
-0.96917 6.36941 8.71910 -0.116590 -0.442904 -0.211561
0.28725 9.55235 11.99945 0.123641 0.070771 -0.027015
6.69195 13.61691 8.48575 -0.098828 -0.176629 0.230277
2.32958 2.16637 3.46722 0.045144 0.019259 0.024324
2.25298 12.67784 0.66599 -0.004213 -0.008874 -0.007192
8.20625 11.45103 10.48190 -0.199044 0.186080 -0.248649
12.17879 7.33990 12.69934 -0.147403 -0.063233 0.423915
12.79196 7.28725 11.62575 1.254055 0.150558 -0.320865
0.57624 6.97756 1.62535 -0.040203 0.057665 -0.051173
-----------------------------------------------------------------------------------
total drift: -0.008306 0.014033 0.012137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.8470128710 eV
energy without entropy= -53.4130623389 energy(sigma->0) = -54.36902936
d Force =-0.3582995E-01[-0.341E-01,-0.376E-01] d Energy =-0.3573538E-01-0.946E-04
d Force = 0.2079058E+01[ 0.205E+01, 0.210E+01] d Ewald = 0.2078967E+01 0.908E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.916E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 86.1079
eigenvalue spectrum of G is813.7094178.3985 86.8273 78.1416 68.3143 25.7501 17.2630 9.4167 5.1502 3.0812
3.0812 1.0381 0.5056 0.6484 0.2926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5669647E+00 (-0.3926660E+02)
number of electron 87.9999941 magnetization
augmentation part 1.6993964 magnetization
free energy = -0.542800495276E+02 energy without entropy= -0.529501526240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3175986E+02 (-0.1899640E+02)
number of electron 87.9999866 magnetization
augmentation part 3.5542402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1693
0.1693
free energy = -0.860399114952E+02 energy without entropy= -0.859493444167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1329687E+02 (-0.5240724E+01)
number of electron 87.9999996 magnetization
augmentation part 1.2260035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.1913 0.0769
free energy = -0.727430451019E+02 energy without entropy= -0.724426419087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7315553E+01 (-0.1493962E+01)
number of electron 87.9999917 magnetization
augmentation part 0.8487392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.2649 0.0902 0.0590
free energy = -0.654274919219E+02 energy without entropy= -0.653943575940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2967968E+01 (-0.3026303E+01)
number of electron 87.9999876 magnetization
augmentation part 3.0583576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1222
0.2221 0.1568 0.0549 0.0549
free energy = -0.624595235571E+02 energy without entropy= -0.626893388706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.4376383E+01 (-0.6000418E+00)
number of electron 87.9999928 magnetization
augmentation part 2.6929400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1207
0.2120 0.2120 0.0693 0.0551 0.0551
free energy = -0.580831404698E+02 energy without entropy= -0.577299788206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.4783360E+00 (-0.1136258E+01)
number of electron 87.9999929 magnetization
augmentation part 2.3034974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.2271 0.2271 0.1030 0.0605 0.0605 0.0321
free energy = -0.576048044862E+02 energy without entropy= -0.570178449144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.5959853E+00 (-0.7796746E+00)
number of electron 87.9999922 magnetization
augmentation part 2.0604802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1185
0.2590 0.2590 0.1285 0.0602 0.0602 0.0335 0.0290
free energy = -0.582007897380E+02 energy without entropy= -0.577471396066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.1280684E+01 (-0.3135456E+00)
number of electron 87.9999873 magnetization
augmentation part 2.9240615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1110
0.2712 0.2712 0.1301 0.0601 0.0601 0.0374 0.0287 0.0287
free energy = -0.569201054657E+02 energy without entropy= -0.564499792863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6437852E+00 (-0.1845064E+00)
number of electron 87.9999883 magnetization
augmentation part 2.4899029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1054
0.2786 0.2786 0.1112 0.0656 0.0656 0.0449 0.0449 0.0335 0.0255
free energy = -0.562763202503E+02 energy without entropy= -0.554974193926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1797629E+00 (-0.9108484E-01)
number of electron 87.9999904 magnetization
augmentation part 2.3721230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0998
0.2756 0.2756 0.0857 0.0835 0.0835 0.0565 0.0565 0.0327 0.0256 0.0225
free energy = -0.560965573783E+02 energy without entropy= -0.552183104477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7440483E-01 (-0.1077879E+00)
number of electron 87.9999873 magnetization
augmentation part 2.3190139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1152
0.3098 0.3098 0.1681 0.1681 0.0904 0.0566 0.0566 0.0345 0.0284 0.0284
0.0163
free energy = -0.561709622061E+02 energy without entropy= -0.552290811325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1854144E+00 (-0.2539757E+00)
number of electron 87.9999917 magnetization
augmentation part 2.2364365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1289
0.4106 0.4106 0.1783 0.1783 0.0991 0.0559 0.0559 0.0508 0.0330 0.0330
0.0257 0.0155
free energy = -0.559855478452E+02 energy without entropy= -0.549788653048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3753310E+00 (-0.1585512E+00)
number of electron 87.9999949 magnetization
augmentation part 1.5013583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.4323 0.4323 0.1702 0.1702 0.1241 0.0583 0.0583 0.0566 0.0566 0.0327
0.0327 0.0258 0.0155
free energy = -0.556102168144E+02 energy without entropy= -0.542632260264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6639071E-01 (-0.1114691E+00)
number of electron 87.9999939 magnetization
augmentation part 1.7585512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1386
0.4945 0.4945 0.1976 0.1976 0.1613 0.0846 0.0572 0.0572 0.0585 0.0320
0.0320 0.0330 0.0253 0.0154
free energy = -0.555438261087E+02 energy without entropy= -0.542402038933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 16) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1317319E+00 (-0.6697290E-01)
number of electron 87.9999938 magnetization
augmentation part 1.7777510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1434
0.5528 0.5528 0.2149 0.2149 0.1544 0.1056 0.0567 0.0567 0.0572 0.0463
0.0358 0.0311 0.0311 0.0252 0.0154
free energy = -0.554120942090E+02 energy without entropy= -0.541805613017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1494141E+00 (-0.9499154E-01)
number of electron 87.9999913 magnetization
augmentation part 1.9885836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1541
0.6442 0.6442 0.2278 0.2278 0.1537 0.1537 0.0729 0.0570 0.0570 0.0563
0.0350 0.0350 0.0302 0.0302 0.0251 0.0154
free energy = -0.552626801240E+02 energy without entropy= -0.539590018605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1534403E+00 (-0.7740641E-01)
number of electron 87.9999934 magnetization
augmentation part 1.9687128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1627
0.7194 0.7194 0.2427 0.2427 0.1801 0.1801 0.0845 0.0570 0.0570 0.0664
0.0493 0.0340 0.0340 0.0297 0.0297 0.0250 0.0154
free energy = -0.551092398177E+02 energy without entropy= -0.538844233808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5459180E-01 (-0.1432512E+00)
number of electron 87.9999900 magnetization
augmentation part 2.2959481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1762
0.8364 0.8364 0.2638 0.2638 0.2042 0.2042 0.0995 0.0820 0.0569 0.0569
0.0577 0.0422 0.0341 0.0341 0.0300 0.0300 0.0250 0.0154
free energy = -0.550546480162E+02 energy without entropy= -0.540058219827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1072919E+01 (-0.6840961E+00)
number of electron 87.9999962 magnetization
augmentation part 1.5533276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
0.7597 0.7597 0.3839 0.2428 0.2428 0.1454 0.1454 0.0569 0.0569 0.0708
0.0669 0.0501 0.0154 0.0250 0.0303 0.0303 0.0351 0.0351 0.0351
free energy = -0.561275670665E+02 energy without entropy= -0.548340061794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 21) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.6680335E+00 (-0.3055770E+00)
number of electron 87.9999946 magnetization
augmentation part 1.7104427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1586
0.7167 0.7167 0.4268 0.2333 0.2333 0.1321 0.1321 0.0739 0.0655 0.0655
0.0568 0.0568 0.0545 0.0154 0.0394 0.0343 0.0343 0.0250 0.0301 0.0301
free energy = -0.554595336013E+02 energy without entropy= -0.541868020078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3383118E+00 (-0.2873092E-01)
number of electron 87.9999936 magnetization
augmentation part 1.8075514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1609
0.6856 0.6856 0.4130 0.2158 0.2158 0.1989 0.1989 0.1662 0.0838 0.0838
0.0569 0.0569 0.0592 0.0512 0.0154 0.0371 0.0345 0.0345 0.0250 0.0301
0.0301
free energy = -0.551212218137E+02 energy without entropy= -0.537612184788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5565969E-01 (-0.7149046E-01)
number of electron 87.9999925 magnetization
augmentation part 2.1530058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1676
0.7129 0.7129 0.3707 0.3707 0.2457 0.2457 0.1811 0.1811 0.0816 0.0816
0.0764 0.0569 0.0569 0.0548 0.0529 0.0154 0.0365 0.0346 0.0346 0.0250
0.0302 0.0302
free energy = -0.550655621233E+02 energy without entropy= -0.537643162732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5228313E-01 (-0.4015418E-01)
number of electron 87.9999940 magnetization
augmentation part 1.7817251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1750
0.7726 0.7726 0.4380 0.4380 0.2473 0.2473 0.1761 0.1761 0.1131 0.0734
0.0734 0.0568 0.0568 0.0669 0.0583 0.0514 0.0154 0.0250 0.0363 0.0346
0.0346 0.0302 0.0302
free energy = -0.551178452519E+02 energy without entropy= -0.535993368642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5672554E-01 (-0.2974140E-01)
number of electron 87.9999935 magnetization
augmentation part 1.7887842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
0.9474 0.9474 0.4812 0.4812 0.2537 0.2537 0.2007 0.1840 0.1840 0.0836
0.0767 0.0767 0.0568 0.0568 0.0594 0.0594 0.0508 0.0154 0.0250 0.0364
0.0346 0.0346 0.0302 0.0302
free energy = -0.550611197099E+02 energy without entropy= -0.535922323371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5526129E-01 (-0.3480140E-01)
number of electron 87.9999927 magnetization
augmentation part 1.7755776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2185
1.2377 1.2377 0.5057 0.5057 0.3016 0.2542 0.2542 0.1765 0.1765 0.1008
0.0775 0.0775 0.0736 0.0568 0.0568 0.0561 0.0561 0.0503 0.0154 0.0250
0.0346 0.0346 0.0364 0.0302 0.0302
free energy = -0.551163810017E+02 energy without entropy= -0.537113888892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2886054E-01 (-0.3559849E-01)
number of electron 87.9999931 magnetization
augmentation part 1.7528053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2188
1.2797 1.2797 0.5244 0.5244 0.2936 0.2517 0.2517 0.1775 0.1775 0.1311
0.0929 0.0766 0.0766 0.0568 0.0568 0.0688 0.0560 0.0560 0.0504 0.0154
0.0250 0.0346 0.0346 0.0364 0.0302 0.0302
free energy = -0.551452415462E+02 energy without entropy= -0.536956290604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6503135E-01 (-0.2022152E-01)
number of electron 87.9999934 magnetization
augmentation part 1.7383334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.2707 1.2707 0.5340 0.5340 0.2516 0.2516 0.2595 0.2595 0.1821 0.1821
0.1036 0.0757 0.0757 0.0749 0.0568 0.0568 0.0620 0.0582 0.0545 0.0501
0.0154 0.0250 0.0302 0.0302 0.0364 0.0346 0.0346
free energy = -0.550802101954E+02 energy without entropy= -0.535780408320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1057739E-01 (-0.1497412E-01)
number of electron 87.9999928 magnetization
augmentation part 1.8464544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2148
1.2767 1.2767 0.5320 0.5320 0.2693 0.2693 0.2533 0.2533 0.1796 0.1796
0.1258 0.0968 0.0768 0.0768 0.0568 0.0568 0.0758 0.0596 0.0557 0.0557
0.0154 0.0504 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364
free energy = -0.550696328025E+02 energy without entropy= -0.536537746045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1595863E-01 (-0.5098693E-02)
number of electron 87.9999931 magnetization
augmentation part 1.8250092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2196
1.2885 1.2885 0.5371 0.5371 0.3520 0.3520 0.2446 0.2446 0.2071 0.1798
0.1798 0.1060 0.0848 0.0764 0.0764 0.0568 0.0568 0.0711 0.0582 0.0582
0.0546 0.0503 0.0154 0.0250 0.0364 0.0346 0.0346 0.0302 0.0302
free energy = -0.550855914375E+02 energy without entropy= -0.536324704574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5296486E-02 (-0.3452362E-02)
number of electron 87.9999932 magnetization
augmentation part 1.7916629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
1.3274 1.3274 0.5959 0.5959 0.5201 0.5201 0.2480 0.2480 0.2498 0.1807
0.1807 0.1113 0.0972 0.0762 0.0762 0.0568 0.0568 0.0738 0.0661 0.0579
0.0555 0.0555 0.0503 0.0154 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364
free energy = -0.550908879235E+02 energy without entropy= -0.536201247479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3672381E-03 (-0.5326889E-02)
number of electron 87.9999928 magnetization
augmentation part 1.7800010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
1.3500 1.3500 0.7645 0.7645 0.5240 0.5240 0.2802 0.2486 0.2486 0.1805
0.1805 0.1434 0.1091 0.0873 0.0761 0.0761 0.0568 0.0568 0.0737 0.0637
0.0572 0.0572 0.0545 0.0503 0.0154 0.0250 0.0364 0.0346 0.0346 0.0302
0.0302
free energy = -0.550912551616E+02 energy without entropy= -0.536365557338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1301400E-02 (-0.5281249E-02)
number of electron 87.9999921 magnetization
augmentation part 1.8946777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2584
1.8314 1.0509 0.9113 0.9113 0.5233 0.5233 0.3384 0.2484 0.2484 0.2148
0.1808 0.1808 0.1101 0.0965 0.0764 0.0764 0.0568 0.0568 0.0751 0.0751
0.0154 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0503 0.0583 0.0583
0.0549 0.0549
free energy = -0.550925565619E+02 energy without entropy= -0.537065708033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7491870E-02 (-0.3880164E-02)
number of electron 87.9999923 magnetization
augmentation part 1.9374729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
2.0433 0.9646 0.9323 0.9323 0.5236 0.5236 0.3673 0.2482 0.2482 0.2332
0.2011 0.1808 0.1808 0.1076 0.0921 0.0763 0.0763 0.0568 0.0568 0.0774
0.0724 0.0154 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0503 0.0585
0.0585 0.0551 0.0551
free energy = -0.550850646921E+02 energy without entropy= -0.536710323574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5083180E-02 (-0.1444400E-02)
number of electron 87.9999925 magnetization
augmentation part 1.9006822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2581
2.0617 0.9502 0.9345 0.9345 0.5234 0.5234 0.3701 0.2481 0.2481 0.2223
0.2223 0.1812 0.1812 0.1045 0.0887 0.0887 0.0568 0.0568 0.0764 0.0764
0.0154 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0728 0.0701 0.0503
0.0582 0.0582 0.0550 0.0550
free energy = -0.550901478716E+02 energy without entropy= -0.536632239181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 36) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1833531E-02 (-0.6893721E-03)
number of electron 87.9999925 magnetization
augmentation part 1.9101161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
2.0629 0.9350 0.9350 0.9464 0.5231 0.5231 0.3589 0.2480 0.2480 0.2211
0.2211 0.1815 0.1815 0.1008 0.0978 0.0978 0.0765 0.0765 0.0568 0.0568
0.0723 0.0723 0.0154 0.0581 0.0581 0.0549 0.0549 0.0503 0.0250 0.0302
0.0302 0.0346 0.0346 0.0364 0.0355
free energy = -0.550883143408E+02 energy without entropy= -0.536616727119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 37) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1293629E-02 (-0.2581362E-03)
number of electron 87.9999925 magnetization
augmentation part 1.9012685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2729
2.1003 0.9455 0.9455 0.9289 0.5157 0.5157 0.5071 0.5071 0.3936 0.2485
0.2485 0.2559 0.1808 0.1808 0.1910 0.1087 0.0927 0.0568 0.0568 0.0763
0.0763 0.0154 0.0759 0.0737 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364
0.0503 0.0551 0.0551 0.0591 0.0591 0.0582
free energy = -0.550896079703E+02 energy without entropy= -0.536559321710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9674122E-03 (-0.3723228E-03)
number of electron 87.9999925 magnetization
augmentation part 1.8857212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2829
2.1106 0.9650 0.9650 0.9386 0.6748 0.6748 0.5274 0.5274 0.3639 0.2483
0.2483 0.2601 0.2601 0.1808 0.1808 0.1812 0.1090 0.0928 0.0568 0.0568
0.0763 0.0763 0.0154 0.0759 0.0736 0.0250 0.0302 0.0302 0.0346 0.0346
0.0364 0.0503 0.0551 0.0551 0.0591 0.0591 0.0581
free energy = -0.550886405581E+02 energy without entropy= -0.536534902388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4663559E-02 (-0.7258627E-03)
number of electron 87.9999926 magnetization
augmentation part 1.8951498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2911
2.1085 1.1171 1.1171 0.9712 0.7180 0.7180 0.5247 0.5247 0.3701 0.3701
0.2483 0.2483 0.2562 0.1808 0.1808 0.1853 0.1090 0.0928 0.0568 0.0568
0.0763 0.0763 0.0154 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0759
0.0736 0.0503 0.0551 0.0551 0.0592 0.0592 0.0581 0.0622
free energy = -0.550839769987E+02 energy without entropy= -0.536500701509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1826930E-03 (-0.1658485E-02)
number of electron 87.9999929 magnetization
augmentation part 1.8675420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
2.0890 1.1610 1.1610 0.9697 0.7315 0.7315 0.5242 0.5242 0.4283 0.4283
0.2483 0.2483 0.2466 0.1808 0.1808 0.1973 0.1832 0.1089 0.0928 0.0568
0.0568 0.0763 0.0763 0.0758 0.0736 0.0154 0.0250 0.0302 0.0302 0.0346
0.0346 0.0364 0.0503 0.0591 0.0591 0.0551 0.0551 0.0580 0.0565
free energy = -0.550837943057E+02 energy without entropy= -0.536361490757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2634310E-02 (-0.3022185E-03)
number of electron 87.9999929 magnetization
augmentation part 1.8748833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
2.0860 1.1940 1.1940 0.9574 0.7268 0.7268 0.5237 0.5237 0.4250 0.4250
0.2483 0.2483 0.2277 0.2183 0.2183 0.1807 0.1807 0.1867 0.1090 0.0928
0.0568 0.0568 0.0763 0.0763 0.0154 0.0759 0.0736 0.0250 0.0302 0.0302
0.0346 0.0346 0.0364 0.0503 0.0591 0.0591 0.0581 0.0551 0.0551 0.0562
free energy = -0.550864286152E+02 energy without entropy= -0.536468571377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8576674E-03 (-0.2890775E-03)
number of electron 87.9999928 magnetization
augmentation part 1.8830837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
2.0502 1.3363 1.3363 0.9890 0.6619 0.6619 0.5242 0.5242 0.4799 0.4799
0.4002 0.4002 0.2483 0.2483 0.2541 0.1808 0.1808 0.1894 0.1809 0.1089
0.0928 0.0568 0.0568 0.0763 0.0763 0.0759 0.0736 0.0154 0.0250 0.0302
0.0302 0.0346 0.0346 0.0364 0.0503 0.0591 0.0591 0.0551 0.0551 0.0581
0.0563
free energy = -0.550872862827E+02 energy without entropy= -0.536515604285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 43) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3063142E-03 (-0.2099364E-03)
number of electron 87.9999928 magnetization
augmentation part 1.8871760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.9158 1.7853 1.7853 1.0973 0.7385 0.7385 0.6827 0.6827 0.5245 0.5245
0.4485 0.4265 0.3774 0.2483 0.2483 0.2669 0.1808 0.1808 0.1889 0.1809
0.1089 0.0928 0.0568 0.0568 0.0763 0.0763 0.0759 0.0736 0.0154 0.0250
0.0302 0.0302 0.0346 0.0346 0.0364 0.0503 0.0591 0.0591 0.0551 0.0551
0.0581 0.0563
free energy = -0.550875925969E+02 energy without entropy= -0.536514979480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 44) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1825434E-03 (-0.2226614E-03)
number of electron 87.9999927 magnetization
augmentation part 1.9058436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.1561 1.5497 1.5497 1.0636 0.7531 0.7531 0.7465 0.7465 0.6030 0.5247
0.5247 0.4026 0.4026 0.3494 0.2483 0.2483 0.2651 0.1808 0.1808 0.1889
0.1812 0.1089 0.0928 0.0568 0.0568 0.0763 0.0763 0.0759 0.0736 0.0154
0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0503 0.0591 0.0591 0.0551
0.0551 0.0581 0.0563
free energy = -0.550877751403E+02 energy without entropy= -0.536638038253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 45) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7780211E-03 (-0.2069165E-03)
number of electron 87.9999927 magnetization
augmentation part 1.9060027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
2.4197 1.3448 1.3448 1.0972 1.0972 0.7135 0.7135 0.6857 0.6404 0.6404
0.5245 0.5245 0.3887 0.3887 0.3245 0.2483 0.2483 0.2673 0.1808 0.1808
0.1887 0.1811 0.1089 0.0928 0.0568 0.0568 0.0763 0.0763 0.0154 0.0759
0.0736 0.0250 0.0302 0.0302 0.0346 0.0346 0.0364 0.0503 0.0591 0.0591
0.0551 0.0551 0.0581 0.0563
free energy = -0.550885531614E+02 energy without entropy= -0.536613189789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 46) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1017402E-04 (-0.3097102E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9137079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
2.1755 1.5584 1.1275 1.1275 0.8416 0.7151 0.7151 0.7235 0.7235 0.3974
0.3974 0.1514 0.3498 0.2833 0.2833 0.1858 0.1534 0.1207 0.0888 0.0105
0.0133 0.0154 0.0244 0.0244 0.0345 0.0345 0.0366 0.0366 0.0728 0.0728
0.0757 0.0757 0.0533 0.0533 0.0512 0.0610 0.0610 0.0594 0.0552 0.0570
free energy = -0.550885429873E+02 energy without entropy= -0.536678254719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3722408E-03 (-0.1727953E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9169697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
2.1892 1.5704 1.1730 1.1730 0.7884 0.7884 0.7053 0.7053 0.5534 0.5534
0.2804 0.3594 0.3594 0.2850 0.2850 0.2541 0.1850 0.1542 0.1168 0.0886
0.0105 0.0129 0.0154 0.0765 0.0765 0.0789 0.0236 0.0254 0.0331 0.0331
0.0374 0.0374 0.0671 0.0613 0.0613 0.0620 0.0530 0.0530 0.0517 0.0547
0.0568
free energy = -0.550889152282E+02 energy without entropy= -0.536694028950E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 48) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2646906E-03 (-0.1806744E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9177979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3320
2.1914 1.5507 1.2003 1.2003 0.8012 0.8012 0.7081 0.7081 0.5534 0.5534
0.2740 0.2740 0.3616 0.3616 0.2955 0.2915 0.2915 0.1843 0.1564 0.1202
0.0889 0.0673 0.0673 0.0105 0.0142 0.0154 0.0794 0.0750 0.0237 0.0254
0.0334 0.0334 0.0371 0.0371 0.0613 0.0613 0.0510 0.0528 0.0580 0.0580
0.0577 0.0554
free energy = -0.550891799187E+02 energy without entropy= -0.536703168155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 49) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1265905E-03 (-0.1685624E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9157476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3362
2.1964 1.6560 1.1408 1.1408 0.7721 0.7721 0.7357 0.7357 0.6131 0.3730
0.3730 0.4391 0.3426 0.3426 0.3328 0.3328 0.2960 0.2960 0.1926 0.1555
0.1215 0.1215 0.0900 0.0100 0.0131 0.0155 0.0794 0.0229 0.0261 0.0261
0.0759 0.0338 0.0391 0.0391 0.0476 0.0476 0.0624 0.0624 0.0597 0.0597
0.0522 0.0550 0.0568
free energy = -0.550893065092E+02 energy without entropy= -0.536687238471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 50) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2307488E-04 (-0.1681230E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9149221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
2.2152 1.6102 1.1432 1.1432 0.7743 0.7743 0.7266 0.7266 0.6252 0.2880
0.2867 0.2867 0.3640 0.3640 0.3821 0.3638 0.3638 0.2826 0.2826 0.1897
0.1308 0.1245 0.1245 0.0098 0.0126 0.0155 0.0863 0.0797 0.0797 0.0229
0.0260 0.0293 0.0336 0.0405 0.0405 0.0489 0.0489 0.0660 0.0601 0.0601
0.0618 0.0517 0.0546 0.0568
free energy = -0.550893295841E+02 energy without entropy= -0.536664947912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 51) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1987876E-03 (-0.1553409E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9145917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2779
2.1594 1.2784 0.7635 0.7635 0.7529 0.7529 0.4237 0.4237 0.4035 0.4035
0.3058 0.3058 0.3357 0.2739 0.1205 0.1205 0.2032 0.1799 0.1089 0.1089
0.0098 0.0131 0.0168 0.0168 0.0467 0.0467 0.0342 0.0342 0.0753 0.0753
0.0754 0.0413 0.0485 0.0613 0.0579 0.0579 0.0524 0.0529 0.0555 0.0571
free energy = -0.550895283716E+02 energy without entropy= -0.536653219840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 52) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1125881E-03 (-0.1766869E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9126717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
2.2214 1.3408 0.8233 0.7644 0.7644 0.4732 0.4732 0.4665 0.4665 0.4611
0.3579 0.3579 0.3309 0.2578 0.2578 0.1988 0.0959 0.0959 0.1705 0.1511
0.0989 0.0989 0.0098 0.0144 0.0162 0.0162 0.0476 0.0476 0.0334 0.0334
0.0751 0.0751 0.0387 0.0492 0.0586 0.0586 0.0617 0.0546 0.0546 0.0569
0.0569
free energy = -0.550896409598E+02 energy without entropy= -0.536613260292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 53) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2058216E-03 (-0.1558248E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9124598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
2.2244 1.3513 0.7913 0.7913 0.9031 0.7202 0.7202 0.5838 0.5067 0.5067
0.4538 0.3849 0.3337 0.3117 0.1820 0.1820 0.2668 0.2229 0.1702 0.1702
0.1215 0.0844 0.0783 0.0730 0.0730 0.0090 0.0140 0.0162 0.0201 0.0201
0.0306 0.0306 0.0442 0.0442 0.0408 0.0617 0.0583 0.0583 0.0512 0.0571
0.0543 0.0543
free energy = -0.550898467813E+02 energy without entropy= -0.536593755203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 54) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1215980E-03 (-0.1346412E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9118961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
2.2137 1.3368 0.8622 0.8622 0.9545 0.6627 0.6627 0.5156 0.5156 0.4454
0.4454 0.4647 0.4647 0.3795 0.3403 0.3403 0.2107 0.2107 0.1588 0.1588
0.1212 0.0437 0.0437 0.0873 0.0093 0.0158 0.0158 0.0149 0.0785 0.0320
0.0320 0.0718 0.0586 0.0586 0.0460 0.0460 0.0426 0.0626 0.0511 0.0597
0.0570 0.0546 0.0546
free energy = -0.550899683793E+02 energy without entropy= -0.536589021836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 55) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8279672E-04 (-0.1102369E-03)
number of electron 87.9999926 magnetization
augmentation part 1.9113033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
2.2172 1.5215 1.2509 1.2509 0.7093 0.7093 0.6018 0.6018 0.6196 0.6196
0.4225 0.4225 0.4082 0.4082 0.4117 0.3812 0.3548 0.2718 0.1865 0.1865
0.1086 0.1086 0.1203 0.0866 0.0093 0.0135 0.0160 0.0160 0.0294 0.0334
0.0334 0.0781 0.0702 0.0702 0.0389 0.0446 0.0446 0.0513 0.0605 0.0566
0.0566 0.0579 0.0555 0.0555
free energy = -0.550900511761E+02 energy without entropy= -0.536580890873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 56) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5857776E-04 (-0.9051595E-04)
number of electron 87.9999926 magnetization
augmentation part 1.9109784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
1.7005 1.2763 1.2763 0.9161 0.9161 0.6016 0.4167 0.4167 0.4033 0.4033
0.2120 0.2120 0.3103 0.3103 0.3191 0.2622 0.2622 0.2311 0.1360 0.1265
0.1104 0.0095 0.0140 0.0197 0.0257 0.0257 0.0804 0.0804 0.0393 0.0393
0.0750 0.0416 0.0674 0.0495 0.0519 0.0519 0.0553 0.0587 0.0587 0.0589
free energy = -0.550901097538E+02 energy without entropy= -0.536580865756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 57) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2666751E-04 (-0.6727126E-04)
number of electron 87.9999926 magnetization
augmentation part 1.9111873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
1.8707 1.4032 1.4032 0.9281 0.9281 0.6157 0.6157 0.3161 0.3161 0.5149
0.4048 0.4048 0.3039 0.3039 0.3456 0.3070 0.2485 0.2485 0.1275 0.1152
0.1152 0.0821 0.0821 0.0824 0.0095 0.0144 0.0144 0.0392 0.0392 0.0202
0.0314 0.0409 0.0411 0.0677 0.0641 0.0490 0.0519 0.0589 0.0589 0.0566
0.0542
free energy = -0.550901364213E+02 energy without entropy= -0.536586759384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2590472E-04 (-0.3257729E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9099446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
1.8716 1.6106 1.6106 0.9617 0.9617 0.5282 0.5282 0.6225 0.5855 0.5855
0.3932 0.3932 0.3621 0.3374 0.2951 0.2951 0.2001 0.2001 0.1333 0.1333
0.1264 0.1119 0.0095 0.0110 0.0146 0.0181 0.0258 0.0723 0.0723 0.0834
0.0834 0.0781 0.0327 0.0400 0.0420 0.0637 0.0576 0.0576 0.0570 0.0522
0.0535 0.0547
free energy = -0.550901623260E+02 energy without entropy= -0.536574007059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 59) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6431861E-05 (-0.5115417E-04)
number of electron 87.9999926 magnetization
augmentation part 1.9103301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3314
1.8766 1.5540 1.5540 0.9982 0.8615 0.5546 0.5546 0.6654 0.6654 0.5794
0.4509 0.3967 0.3967 0.3359 0.3359 0.3477 0.3339 0.1731 0.1731 0.2015
0.1304 0.1209 0.0934 0.0347 0.0347 0.0056 0.0092 0.0135 0.0187 0.0244
0.0814 0.0814 0.0788 0.0327 0.0382 0.0425 0.0665 0.0518 0.0518 0.0598
0.0577 0.0577 0.0545
free energy = -0.550901687579E+02 energy without entropy= -0.536573466038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.7461138E-05 (-0.2118658E-04)
number of electron 87.9999926 magnetization
augmentation part 1.9101871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3331
1.9056 1.5471 1.5471 0.9545 0.9545 0.5180 0.5180 0.6825 0.6825 0.2878
0.6018 0.4572 0.4082 0.4082 0.3254 0.3254 0.3547 0.3304 0.2123 0.2123
0.1863 0.1223 0.0921 0.0921 0.0917 0.0368 0.0368 0.0097 0.0111 0.0140
0.0190 0.0822 0.0822 0.0317 0.0317 0.0381 0.0423 0.0688 0.0618 0.0525
0.0525 0.0574 0.0574 0.0545
free energy = -0.550901612968E+02 energy without entropy= -0.536567489831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 61) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2574346E-04 ( 0.8245054E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9098471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3287
1.6216 1.4988 1.4988 1.0335 1.0335 0.5988 0.5988 0.6468 0.6468 0.3966
0.3966 0.3858 0.3273 0.3273 0.2637 0.2637 0.2036 0.2036 0.0904 0.0904
0.1212 0.1044 0.0021 0.0906 0.0045 0.0099 0.0133 0.0780 0.0241 0.0503
0.0503 0.0370 0.0415 0.0415 0.0672 0.0623 0.0572 0.0572 0.0544 0.0537
free energy = -0.550901355533E+02 energy without entropy= -0.536559419325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 62) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2144984E-04 (-0.1269295E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9089707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
1.5755 1.5353 1.5353 0.9960 0.9960 0.5599 0.5599 0.6647 0.5661 0.5277
0.4248 0.4248 0.3673 0.3673 0.3254 0.3254 0.2378 0.1820 0.0908 0.0908
0.1229 0.0018 0.0045 0.0930 0.0930 0.0100 0.0132 0.0221 0.0774 0.0774
0.0359 0.0414 0.0414 0.0471 0.0471 0.0635 0.0600 0.0539 0.0539 0.0573
0.0573
free energy = -0.550901570031E+02 energy without entropy= -0.536539227894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 63) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.9913605E-04 ( 0.1637049E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9089008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3329
1.6659 1.5673 1.5673 1.0083 1.0083 0.4808 0.4808 0.6269 0.6269 0.5222
0.5222 0.5171 0.4266 0.4266 0.3341 0.3341 0.2564 0.1959 0.1166 0.1166
0.1312 0.0060 0.1057 0.0950 0.0950 0.0089 0.0115 0.0129 0.0176 0.0774
0.0492 0.0492 0.0356 0.0356 0.0434 0.0635 0.0601 0.0601 0.0541 0.0541
0.0558 0.0571
free energy = -0.550900578671E+02 energy without entropy= -0.536537463498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 64) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.6597443E-04 ( 0.4330501E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9086442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3369
1.5583 1.5583 1.5796 1.1178 1.1178 0.5544 0.5544 0.6388 0.6388 0.5716
0.5716 0.5091 0.4227 0.4227 0.3252 0.3252 0.2456 0.2456 0.1848 0.1173
0.1173 0.1180 0.0938 0.0938 0.0063 0.0063 0.0093 0.0140 0.0175 0.0781
0.0337 0.0364 0.0514 0.0514 0.0445 0.0445 0.0671 0.0621 0.0540 0.0582
0.0576 0.0557 0.0557
free energy = -0.550899918927E+02 energy without entropy= -0.536532274413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.6945043E-04 ( 0.4334560E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9084451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
1.7613 1.7613 1.3315 1.3315 1.0418 0.6298 0.6298 0.6276 0.6276 0.4882
0.4882 0.5010 0.4231 0.4231 0.3293 0.3293 0.2949 0.2493 0.2493 0.1760
0.0947 0.0947 0.1145 0.1001 0.1001 0.0155 0.0155 0.0095 0.0128 0.0245
0.0245 0.0791 0.0754 0.0334 0.0396 0.0396 0.0439 0.0439 0.0631 0.0613
0.0575 0.0575 0.0541 0.0547
free energy = -0.550899224422E+02 energy without entropy= -0.536529803383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 66) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.4631809E-04 ( 0.2862155E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9084153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.2020 1.2020 1.1611 1.0276 1.0276 0.6710 0.6710 0.7118 0.5358 0.5358
0.3898 0.3527 0.3527 0.2927 0.2745 0.1971 0.1971 0.1562 0.0930 0.0930
0.1231 0.0013 0.0949 0.0098 0.0113 0.0137 0.0789 0.0789 0.0813 0.0234
0.0323 0.0323 0.0393 0.0422 0.0467 0.0601 0.0601 0.0580 0.0539 0.0554
free energy = -0.550898761241E+02 energy without entropy= -0.536527082813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 67) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3124390E-04 ( 0.1805356E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9074081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
1.5311 1.5311 1.1676 0.9669 0.7206 0.7206 0.7343 0.5699 0.5699 0.4761
0.4761 0.3908 0.3724 0.3290 0.3290 0.2815 0.1606 0.1436 0.1436 0.0960
0.0960 0.1193 0.0007 0.0818 0.0818 0.0830 0.0098 0.0111 0.0131 0.0197
0.0292 0.0340 0.0399 0.0399 0.0604 0.0604 0.0474 0.0595 0.0582 0.0553
0.0538
free energy = -0.550899073680E+02 energy without entropy= -0.536516939298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 68) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1459407E-03 ( 0.4650262E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9088747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
1.6475 1.6475 1.1782 0.9398 0.7910 0.7506 0.7506 0.5194 0.5194 0.5688
0.5688 0.4048 0.4048 0.3501 0.3214 0.3214 0.2184 0.1657 0.1303 0.1303
0.0950 0.0950 0.0009 0.0986 0.0098 0.0109 0.0131 0.0171 0.0845 0.0822
0.0292 0.0378 0.0378 0.0398 0.0415 0.0657 0.0580 0.0580 0.0587 0.0587
0.0546 0.0546
free energy = -0.550897614274E+02 energy without entropy= -0.536518166705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 69) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.6067351E-04 ( 0.5480653E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9086052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3355
1.8662 1.8662 1.0465 1.0465 0.7946 0.7493 0.7493 0.5336 0.5336 0.6448
0.6448 0.5578 0.3774 0.3774 0.3634 0.3086 0.3086 0.1845 0.1845 0.0941
0.0941 0.1279 0.0991 0.0003 0.0902 0.0101 0.0101 0.0131 0.0180 0.0797
0.0293 0.0290 0.0714 0.0399 0.0414 0.0604 0.0604 0.0621 0.0570 0.0550
0.0550 0.0545 0.0359
free energy = -0.550897007539E+02 energy without entropy= -0.536519874730E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 70) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.6974536E-04 ( 0.5756494E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9091831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
1.9693 1.9693 1.1602 1.0535 0.7528 0.7528 0.7088 0.7088 0.7821 0.5322
0.5322 0.5458 0.4058 0.3963 0.3963 0.3027 0.3027 0.3034 0.1541 0.1541
0.1093 0.1093 0.1029 0.1029 0.0010 0.0097 0.0126 0.0132 0.0216 0.0216
0.0795 0.0709 0.0709 0.0292 0.0404 0.0404 0.0443 0.0443 0.0620 0.0494
0.0536 0.0579 0.0557 0.0557
free energy = -0.550896310085E+02 energy without entropy= -0.536517922013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 71) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2860795E-04 ( 0.5510283E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9089919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2999
1.3189 1.0652 1.0652 0.9022 0.9022 0.8544 0.8544 0.5960 0.4628 0.4628
0.2771 0.2771 0.3886 0.3316 0.2847 0.2847 0.1995 0.1513 0.1513 0.1655
0.1054 0.1054 0.1055 0.0046 0.0602 0.0602 0.0109 0.0109 0.0131 0.0160
0.0732 0.0306 0.0362 0.0371 0.0419 0.0593 0.0593 0.0580 0.0580 0.0559
free energy = -0.550896024006E+02 energy without entropy= -0.536514666908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 72) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7291945E-04 ( 0.2215073E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9084026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
1.7343 1.3814 1.1173 0.8384 0.8384 0.7801 0.7801 0.6010 0.2748 0.2748
0.4620 0.4620 0.4561 0.3290 0.3050 0.3050 0.2219 0.1473 0.1473 0.1625
0.1076 0.1076 0.1056 0.0043 0.0597 0.0597 0.0109 0.0109 0.0130 0.0154
0.0767 0.0307 0.0355 0.0371 0.0420 0.0623 0.0513 0.0602 0.0581 0.0581
0.0546
free energy = -0.550896753200E+02 energy without entropy= -0.536500464240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 73) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1798091E-03 ( 0.2466315E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9093092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.8367 1.3205 1.1573 0.8653 0.8653 0.7168 0.7168 0.6147 0.4659 0.4273
0.4273 0.3912 0.3912 0.1933 0.1933 0.3140 0.2569 0.2159 0.2159 0.1673
0.1224 0.1224 0.1058 0.0038 0.0108 0.0108 0.0130 0.0151 0.0581 0.0581
0.0783 0.0735 0.0321 0.0321 0.0379 0.0431 0.0520 0.0520 0.0590 0.0581
0.0581 0.0548
free energy = -0.550894955109E+02 energy without entropy= -0.536506337132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 74) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1662350E-04 ( 0.2572739E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9091057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
2.8970 1.3230 1.1610 0.8921 0.8921 0.7832 0.7832 0.6053 0.6053 0.4598
0.4435 0.4435 0.3543 0.3543 0.1823 0.1823 0.3406 0.2699 0.2699 0.1176
0.1176 0.1560 0.1173 0.0039 0.0824 0.0099 0.0150 0.0126 0.0126 0.0761
0.0723 0.0542 0.0542 0.0309 0.0345 0.0385 0.0385 0.0498 0.0591 0.0575
0.0575 0.0534 0.0534
free energy = -0.550894788874E+02 energy without entropy= -0.536510721321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 75) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.2966400E-05 ( 0.2371899E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9092964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
2.8275 1.3856 1.3856 1.2127 0.9472 0.9472 0.7366 0.7366 0.6047 0.3002
0.3002 0.4911 0.4911 0.4459 0.4459 0.3448 0.3448 0.2684 0.2684 0.1582
0.1341 0.1086 0.1086 0.0035 0.0550 0.0550 0.0098 0.0149 0.0122 0.0128
0.0773 0.0773 0.0681 0.0681 0.0309 0.0365 0.0365 0.0405 0.0596 0.0568
0.0568 0.0512 0.0512 0.0544
free energy = -0.550894759210E+02 energy without entropy= -0.536509078227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 76) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.9057761E-05 ( 0.2239640E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9092703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3137
2.3940 1.3515 0.7525 0.7525 0.7536 0.5220 0.5220 0.6170 0.6170 0.5831
0.2314 0.4886 0.4212 0.2679 0.2679 0.3333 0.3041 0.1878 0.1569 0.1204
0.0476 0.0476 0.0965 0.0837 0.0837 0.0773 0.0012 0.0108 0.0130 0.0130
0.0149 0.0284 0.0332 0.0332 0.0460 0.0460 0.0616 0.0587 0.0544 0.0544
free energy = -0.550894668633E+02 energy without entropy= -0.536507493899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 77) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2477860E-04 ( 0.1887767E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9099482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
2.6085 1.3447 0.8106 0.8106 0.8204 0.5563 0.5563 0.5844 0.5275 0.5275
0.5345 0.5345 0.1631 0.2743 0.2743 0.3504 0.2953 0.2953 0.1866 0.1158
0.1158 0.0452 0.0452 0.0012 0.0109 0.0130 0.0130 0.0145 0.0762 0.0762
0.0825 0.0772 0.0282 0.0327 0.0333 0.0460 0.0460 0.0617 0.0586 0.0535
0.0535
free energy = -0.550894916419E+02 energy without entropy= -0.536505477941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 78) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.6207025E-04 ( 0.2043902E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9094074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
2.9397 1.5022 0.8144 0.8144 0.8173 0.5672 0.5672 0.5904 0.5904 0.5738
0.5738 0.2713 0.3136 0.3136 0.3756 0.3756 0.3534 0.3180 0.2289 0.1400
0.1215 0.1215 0.0477 0.0477 0.0840 0.0840 0.0712 0.0712 0.0010 0.0106
0.0135 0.0135 0.0144 0.0291 0.0327 0.0345 0.0472 0.0472 0.0623 0.0589
0.0540 0.0530
free energy = -0.550894295716E+02 energy without entropy= -0.536504506797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 79) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1706013E-04 ( 0.1873870E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9094909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3439
3.0766 1.4464 0.8792 0.7963 0.7963 0.6833 0.6833 0.5897 0.5897 0.3566
0.6014 0.5421 0.3220 0.3220 0.4272 0.3821 0.3309 0.2966 0.2562 0.1653
0.1653 0.1301 0.1041 0.0509 0.0509 0.0013 0.0827 0.0106 0.0135 0.0135
0.0143 0.0678 0.0678 0.0291 0.0346 0.0346 0.0445 0.0445 0.0613 0.0591
0.0546 0.0546 0.0530
free energy = -0.550894125115E+02 energy without entropy= -0.536505213599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 80) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1085400E-04 ( 0.1469560E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9095388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
3.0958 1.4111 0.9558 0.9558 0.8815 0.5723 0.5723 0.7030 0.7030 0.5415
0.5415 0.5603 0.3672 0.3672 0.3510 0.3510 0.3643 0.3268 0.2658 0.2246
0.0621 0.1360 0.0686 0.0686 0.1036 0.0825 0.0029 0.0105 0.0131 0.0131
0.0142 0.0614 0.0614 0.0636 0.0636 0.0274 0.0349 0.0349 0.0371 0.0613
0.0556 0.0556 0.0507 0.0541
free energy = -0.550894016575E+02 energy without entropy= -0.536504268218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 81) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.2471425E-05 ( 0.1329229E-04)
number of electron 87.9999927 magnetization
augmentation part 1.9094737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3447
1.9531 1.9531 0.7612 0.7612 0.8646 0.8646 0.7739 0.7739 0.6920 0.5533
0.4636 0.4636 0.3568 0.3375 0.2757 0.2757 0.2347 0.2347 0.1879 0.1184
0.0594 0.0594 0.0947 0.0894 0.0007 0.0102 0.0132 0.0132 0.0137 0.0299
0.0321 0.0361 0.0498 0.0498 0.0611 0.0611 0.0546 0.0546 0.0576 0.0491
free energy = -0.550893991861E+02 energy without entropy= -0.536502914999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 82) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1227413E-04 ( 0.9260755E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9102273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3419
1.9499 1.9499 0.7411 0.7411 0.8646 0.8646 0.7876 0.7876 0.6531 0.6531
0.4457 0.4457 0.3525 0.3525 0.3014 0.3014 0.2368 0.2368 0.2580 0.1253
0.0584 0.0584 0.1029 0.0943 0.0009 0.0097 0.0127 0.0127 0.0138 0.0777
0.0303 0.0322 0.0357 0.0495 0.0495 0.0458 0.0626 0.0516 0.0565 0.0565
0.0576
free energy = -0.550894114602E+02 energy without entropy= -0.536501773415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 83) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.5302801E-04 ( 0.8547179E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9099595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
2.1723 2.1723 1.0208 1.0208 0.7376 0.7376 0.7577 0.6180 0.6180 0.6799
0.5457 0.5457 0.3715 0.3611 0.3611 0.2918 0.2637 0.2120 0.2120 0.1648
0.0576 0.0576 0.1077 0.1007 0.0016 0.0836 0.0092 0.0123 0.0123 0.0138
0.0303 0.0321 0.0357 0.0483 0.0483 0.0626 0.0626 0.0566 0.0566 0.0536
0.0480 0.0471
free energy = -0.550893584322E+02 energy without entropy= -0.536500208465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 84) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3278492E-04 ( 0.7884349E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9097153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3629
2.1313 2.1313 1.2737 0.9417 0.9417 0.7100 0.7100 0.7116 0.5847 0.5847
0.6349 0.6349 0.4033 0.4033 0.3730 0.3210 0.2947 0.2457 0.2078 0.2078
0.1274 0.0571 0.0571 0.0998 0.0998 0.0832 0.0098 0.0098 0.0090 0.0111
0.0138 0.0298 0.0319 0.0357 0.0653 0.0445 0.0445 0.0607 0.0519 0.0519
0.0534 0.0559 0.0559
free energy = -0.550893256473E+02 energy without entropy= -0.536502513018E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 85) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1148730E-04 ( 0.7991556E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9097800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3647
2.0069 2.0069 1.2043 1.1275 1.1275 0.7619 0.7619 0.5709 0.5709 0.7158
0.6340 0.6340 0.4494 0.4494 0.3891 0.3166 0.2962 0.2541 0.1691 0.1691
0.1905 0.1905 0.0665 0.0665 0.0984 0.0856 0.0856 0.0125 0.0125 0.0113
0.0113 0.0139 0.0289 0.0314 0.0350 0.0679 0.0453 0.0453 0.0585 0.0585
0.0590 0.0522 0.0522 0.0528
free energy = -0.550893371346E+02 energy without entropy= -0.536501920452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 86) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.3264092E-04 ( 0.5846591E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9099211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
1.8572 1.8572 1.1220 1.1220 0.8890 0.8890 0.6410 0.6410 0.7059 0.5358
0.4234 0.3753 0.3753 0.3442 0.3324 0.1941 0.1941 0.0933 0.0933 0.1020
0.0043 0.0043 0.0361 0.0361 0.0109 0.0132 0.0132 0.0327 0.0327 0.0794
0.0689 0.0689 0.0397 0.0691 0.0691 0.0593 0.0523 0.0523 0.0557 0.0535
free energy = -0.550893044937E+02 energy without entropy= -0.536505810880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1224128E-03 (-0.3795406E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9090610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
1.9225 1.9225 1.2868 1.2868 0.7542 0.7542 0.7255 0.7255 0.5565 0.5565
0.4286 0.4286 0.4332 0.3401 0.3401 0.2268 0.2268 0.1880 0.0108 0.0108
0.0980 0.0980 0.0318 0.0318 0.0110 0.0135 0.0135 0.0289 0.0289 0.0806
0.0746 0.0746 0.0675 0.0675 0.0396 0.0636 0.0588 0.0531 0.0531 0.0524
0.0524
free energy = -0.550894269065E+02 energy without entropy= -0.536481359115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 88) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2174186E-03 (-0.7561795E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9101024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3449
1.9095 1.9095 1.6345 1.1749 0.7821 0.7821 0.7493 0.7493 0.4369 0.4369
0.4769 0.3639 0.3639 0.3673 0.3673 0.2757 0.2757 0.2063 0.1107 0.1107
0.0172 0.0172 0.0946 0.0808 0.0808 0.0797 0.0101 0.0131 0.0139 0.0301
0.0301 0.0268 0.0295 0.0402 0.0402 0.0610 0.0610 0.0507 0.0534 0.0567
0.0567 0.0590
free energy = -0.550892094879E+02 energy without entropy= -0.536505351330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 89) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4254341E-04 ( 0.3983451E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9103492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3620
2.0627 2.0627 1.6499 1.1837 0.8336 0.8336 0.7588 0.7588 0.5669 0.5669
0.4606 0.4606 0.3652 0.3652 0.3908 0.3079 0.2598 0.2112 0.2112 0.1290
0.0823 0.0823 0.0086 0.0086 0.0944 0.0944 0.0341 0.0341 0.0120 0.0139
0.0139 0.0803 0.0279 0.0279 0.0709 0.0709 0.0357 0.0616 0.0590 0.0550
0.0550 0.0517 0.0517
free energy = -0.550892520313E+02 energy without entropy= -0.536511268252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1581595E-04 ( 0.4204451E-05)
number of electron 87.9999927 magnetization
augmentation part 1.9103297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3866
2.1871 2.1871 1.6137 1.2378 1.1535 1.1535 0.7756 0.7756 0.6599 0.5446
0.5446 0.3757 0.3757 0.4556 0.3794 0.3086 0.2803 0.2803 0.2142 0.2142
0.1897 0.0335 0.0335 0.0089 0.0185 0.0185 0.0127 0.0138 0.0892 0.0892
0.0799 0.0799 0.0800 0.0280 0.0280 0.0368 0.0597 0.0597 0.0622 0.0553
0.0553 0.0513 0.0525 0.0563
free energy = -0.550892678472E+02 energy without entropy= -0.536513299096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 91) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2417469E-04 (-0.4730732E-06)
number of electron 87.9999926 magnetization
augmentation part 1.9110431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
1.9058 1.9058 1.1940 0.9461 0.7644 0.7644 0.7722 0.7722 0.5520 0.4806
0.3698 0.3698 0.3812 0.2914 0.2256 0.2256 0.1684 0.1299 0.0370 0.0370
0.0899 0.0899 0.0822 0.0822 0.0288 0.0288 0.0143 0.0143 0.0188 0.0571
0.0571 0.0358 0.0396 0.0396 0.0627 0.0494 0.0494 0.0590 0.0572 0.0535
free energy = -0.550892436725E+02 energy without entropy= -0.536524481698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 92) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6235015E-04 (-0.4628306E-04)
number of electron 87.9999926 magnetization
augmentation part 1.9148908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
1.9938 1.9938 1.1896 0.9301 0.7225 0.7225 0.8154 0.7705 0.5344 0.5344
0.4072 0.4072 0.4755 0.3784 0.2688 0.2688 0.1672 0.1488 0.1488 0.0987
0.0225 0.0225 0.0847 0.0437 0.0437 0.0706 0.0706 0.0140 0.0140 0.0188
0.0742 0.0312 0.0312 0.0403 0.0403 0.0545 0.0545 0.0602 0.0518 0.0534
0.0575
free energy = -0.550891813224E+02 energy without entropy= -0.536565520084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 93) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9930352E-04 (-0.6651975E-06)
number of electron 87.9999926 magnetization
augmentation part 1.9140993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3528
2.0868 2.0868 1.1571 0.8192 0.8192 0.9514 0.8749 0.7617 0.5758 0.5758
0.5685 0.5054 0.3820 0.3820 0.2948 0.2784 0.2010 0.2010 0.1479 0.1070
0.0393 0.0393 0.0431 0.0431 0.0138 0.0138 0.0188 0.0188 0.0679 0.0679
0.0810 0.0752 0.0752 0.0338 0.0403 0.0403 0.0527 0.0527 0.0594 0.0524
0.0533 0.0575
free energy = -0.550892806259E+02 energy without entropy= -0.536558704885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 94) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.7976446E-05 ( 0.3174363E-05)
number of electron 87.9999926 magnetization
augmentation part 1.9140993 magnetization
free energy = -0.550892726494E+02 energy without entropy= -0.536559882806E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0314 2 -94.5107 3 -62.7493 4 -62.0573 5 -62.8643
6 -62.0040 7 -61.9819 8 -61.9292 9 -62.0369 10 -60.2386
11 -79.9647 12 -80.0147 13 -79.8282 14 -79.9248 15 -43.3415
16 -41.7675 17 -41.4530 18 -41.4037 19 -42.9722 20 -41.7387
21 -41.5752 22 -43.4371 23 -42.8956 24 -41.7088 25 -43.3086
26 -43.2223 27 -47.0676 28 -41.5976 29 -41.4075 30 -41.7029
31 -41.4602 32 -41.5397 33 -41.4233 34 -41.5296 35 -41.5934
36 -46.2200 37 -46.6886 38 -43.3215
E-fermi : -5.7428 XC(G=0): -2.0907 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6357 2.00000
2 -20.6192 2.00000
3 -20.6061 2.00000
4 -20.5775 2.00000
5 -16.8108 2.00000
6 -16.3630 2.00000
7 -16.3163 2.00000
8 -16.3085 2.00000
9 -16.2876 2.00000
10 -16.2150 2.00000
11 -15.3564 2.00000
12 -14.7308 2.00000
13 -14.2003 2.00000
14 -12.6750 2.00000
15 -11.2354 2.00000
16 -9.3151 2.00000
17 -8.0479 2.00000
18 -8.0189 2.00000
19 -8.0160 2.00000
20 -8.0078 2.00000
21 -8.0065 2.00000
22 -6.1151 2.02436
23 -6.0702 2.04270
24 -6.0600 2.04744
25 -5.9368 2.04352
26 -5.8582 1.81897
27 -5.8518 1.78772
28 -5.8363 1.70359
29 -5.8282 1.65474
30 -5.8248 1.63363
31 -5.8222 1.61728
32 -5.8193 1.59838
33 -5.8166 1.57985
34 -5.8050 1.49910
35 -5.8016 1.47456
36 -5.7963 1.43530
37 -5.7921 1.40334
38 -5.7889 1.37876
39 -5.7841 1.34173
40 -5.7746 1.26573
41 -5.7726 1.24916
42 -5.7595 1.14131
43 -5.7538 1.09331
44 -5.7472 1.03734
45 -5.7366 0.94751
46 -5.7337 0.92294
47 -5.7194 0.80404
48 -5.7158 0.77419
49 -5.7096 0.72365
50 -5.7034 0.67361
51 -5.6969 0.62297
52 -5.6895 0.56639
53 -5.6845 0.52923
54 -5.6785 0.48578
55 -5.6741 0.45500
56 -5.6694 0.42266
57 -5.6645 0.39048
58 -5.6619 0.37376
59 -5.6526 0.31615
60 -5.6525 0.31529
61 -5.6403 0.24627
62 -5.6339 0.21298
63 -5.6280 0.18421
64 -5.6226 0.15941
65 -5.5852 0.02637
66 -5.5616 -0.02471
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.979 27.884 0.000 0.000 0.000 0.000 0.000 0.000
27.884 38.921 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.206 0.000 0.001 15.324 0.001 0.001
0.000 0.000 0.000 8.207 -0.000 0.001 15.325 -0.000
0.000 0.000 0.001 -0.000 8.204 0.001 -0.000 15.321
total augmentation occupancy for first ion, spin component: 1
1.516 0.189 -0.024 0.004 0.011 0.004 0.002 -0.002
0.189 0.025 0.009 -0.008 -0.006 0.001 -0.000 -0.001
-0.024 0.009 0.472 -0.017 -0.029 0.028 -0.001 -0.001
0.004 -0.008 -0.017 0.435 0.009 -0.001 0.027 -0.000
0.011 -0.006 -0.029 0.009 0.523 -0.001 -0.000 0.031
0.004 0.001 0.028 -0.001 -0.001 0.002 -0.000 -0.000
0.002 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -229.12094 -259.38840 -87.55460 -96.44479 -43.69496 -75.95274
Hartree 746.01460 731.94192 800.93966 -60.22697 -20.44901 -61.04279
E(xc) -296.64582 -296.74776 -296.02705 -0.48879 -0.05789 0.07274
Local -1392.86554 -1339.02152 -1592.20806 157.68938 68.07298 130.67941
n-local -20.68467 -15.92748 -21.13661 3.89617 -0.70284 -4.25195
augment 11.54937 11.56257 11.42506 0.01134 0.12390 0.24460
Kinetic 1164.50750 1148.66361 1168.13778 -3.67370 -2.27942 10.20230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3392050 -13.0107513 -10.5175170 0.7626375 1.0127612 -0.0484365
in kB -3.6701853 -4.2112183 -3.4042277 0.2468445 0.3278026 -0.0156775
external PRESSURE = -3.7618771 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.217E+01 -.331E+00 0.815E+01 -.218E+01 0.200E+00 -.826E+01 0.146E-02 0.202E+00 0.171E+00 0.142E-01 -.147E-01 0.410E-02
-.207E+02 -.157E+02 0.758E+02 0.186E+02 0.138E+02 -.706E+02 0.196E+01 0.204E+01 -.453E+01 0.173E-01 -.215E-01 -.473E-01
-.712E+01 0.290E+02 0.829E+00 0.768E+01 -.313E+02 -.618E+00 -.696E+00 0.268E+01 -.234E+00 -.132E-01 0.919E-02 0.160E-02
0.178E+02 -.179E+02 0.115E+02 -.280E+02 0.310E+02 -.174E+02 0.102E+02 -.131E+02 0.589E+01 0.146E-02 -.106E-01 -.275E-01
-.450E+00 -.644E+01 0.935E+01 0.103E+00 0.638E+01 -.994E+01 0.499E+00 0.427E-01 0.903E+00 0.295E-01 0.264E-01 0.181E-01
0.148E+02 0.502E+01 0.154E+02 -.210E+02 -.805E+01 -.311E+02 0.614E+01 0.300E+01 0.156E+02 0.204E-01 0.338E-01 0.349E-02
0.146E+02 -.175E+02 0.187E+02 -.260E+02 0.261E+02 -.286E+02 0.114E+02 -.867E+01 0.990E+01 -.193E-01 0.556E-02 0.476E-02
0.427E+01 0.603E+01 0.279E+02 -.391E+01 -.122E+02 -.443E+02 -.401E+00 0.595E+01 0.161E+02 0.235E-01 0.200E-01 -.266E-01
-.202E+02 0.634E+01 -.132E+01 0.354E+02 -.909E+01 -.754E+01 -.152E+02 0.278E+01 0.887E+01 -.580E-02 -.467E-02 -.771E-02
0.229E+02 0.213E+02 -.549E+02 -.249E+02 -.234E+02 0.603E+02 0.232E+01 0.234E+01 -.583E+01 -.118E-01 -.400E-01 0.230E-01
-.168E+02 -.366E+01 0.940E+01 0.174E+02 0.308E+01 -.934E+01 -.769E+00 0.676E+00 0.353E-02 -.441E-01 -.923E-02 0.333E-01
-.821E+01 0.303E+02 -.140E+02 0.859E+01 -.307E+02 0.140E+02 -.415E+00 0.715E+00 -.371E-01 -.247E-01 0.943E-02 -.287E-02
0.559E+01 -.508E+01 0.701E+00 -.651E+01 0.581E+01 0.257E+00 0.102E+01 -.823E+00 -.112E+01 -.680E-04 -.204E-01 0.700E-02
0.103E+01 -.168E+02 -.168E+02 -.109E+01 0.168E+02 0.164E+02 0.565E-01 0.168E-01 0.517E+00 0.134E-01 -.398E-02 -.743E-02
0.319E+02 -.459E+01 -.214E+02 -.363E+02 0.541E+01 0.240E+02 0.443E+01 -.834E+00 -.261E+01 0.668E-02 -.234E-02 -.570E-02
-.143E+01 -.233E+01 -.762E+00 0.140E+01 0.224E+01 0.785E+00 0.312E-02 0.229E-01 -.344E-02 -.980E-04 0.168E-02 -.408E-03
0.187E+01 0.231E+01 -.572E+00 -.194E+01 -.233E+01 0.578E+00 0.529E-02 0.677E-02 0.241E-01 0.370E-02 -.979E-03 -.149E-02
0.213E+01 -.158E+01 -.312E+01 -.216E+01 0.143E+01 0.296E+01 0.171E-01 -.133E-01 -.373E-01 0.663E-02 -.562E-02 -.330E-02
0.138E+02 -.173E+02 -.291E+01 -.159E+02 0.203E+02 0.387E+01 0.235E+01 -.345E+01 -.105E+01 -.251E-03 -.750E-02 0.366E-03
0.155E+00 -.594E+01 -.372E+01 -.931E-01 0.572E+01 0.359E+01 -.903E-01 0.818E-01 -.710E-01 -.308E-02 -.442E-02 0.785E-03
-.120E+01 -.412E+01 -.244E+01 0.121E+01 0.409E+01 0.245E+01 -.207E-01 0.104E-01 -.146E-01 -.468E-02 -.914E-03 -.199E-03
0.227E+01 -.136E+02 -.352E+02 -.237E+01 0.156E+02 0.406E+02 0.715E-01 -.191E+01 -.518E+01 0.513E-02 0.302E-01 0.600E-01
-.693E+01 0.330E+01 0.706E+01 0.901E+01 -.612E+01 -.799E+01 -.229E+01 0.301E+01 0.103E+01 -.158E-02 -.963E-02 0.146E-02
0.665E+01 0.177E+01 -.131E+01 -.643E+01 -.174E+01 0.130E+01 -.315E-01 -.107E-01 -.202E-01 0.535E-02 -.329E-02 -.716E-03
-.247E+02 0.182E+02 -.217E+02 0.281E+02 -.209E+02 0.248E+02 -.334E+01 0.273E+01 -.307E+01 -.162E-02 -.170E-02 0.535E-02
-.128E+02 -.623E+01 -.372E+02 0.147E+02 0.704E+01 0.419E+02 -.198E+01 -.755E+00 -.489E+01 0.568E-02 0.671E-02 0.562E-02
0.152E+02 0.479E+00 0.101E+02 -.200E+02 -.667E+00 -.108E+02 0.452E+01 0.233E+00 0.883E+00 -.271E-02 -.252E-02 0.248E-02
0.939E+00 -.139E+00 0.217E+01 -.914E+00 0.811E-01 -.213E+01 0.110E-02 -.419E-02 0.788E-02 -.548E-02 0.124E-02 -.123E-02
0.165E+01 -.619E+00 0.199E+01 -.163E+01 0.635E+00 -.198E+01 0.313E-02 0.141E-01 0.135E-01 -.118E-01 0.984E-03 -.134E-02
-.163E+01 -.381E+01 -.203E+01 0.149E+01 0.345E+01 0.188E+01 0.971E-02 -.325E-01 -.606E-01 0.238E-02 -.330E-02 0.769E-02
0.300E+01 0.762E-01 -.824E+00 -.290E+01 -.178E-01 0.802E+00 0.331E-01 0.168E-01 -.151E-01 0.266E-02 0.284E-02 0.584E-02
-.376E+01 -.684E+00 0.314E+01 0.375E+01 0.477E+00 -.291E+01 -.157E-01 -.166E-01 0.242E-01 -.366E-02 0.866E-02 -.336E-03
-.156E+00 0.583E+00 0.300E+01 0.200E+00 -.575E+00 -.299E+01 -.695E-02 0.114E-01 0.235E-01 0.614E-02 -.219E-02 0.103E-02
0.159E+01 -.267E+01 -.102E+01 -.160E+01 0.266E+01 0.102E+01 -.101E-02 -.393E-02 -.872E-02 0.433E-02 0.367E-02 -.373E-02
-.243E+01 -.323E+01 0.157E+01 0.225E+01 0.341E+01 -.175E+01 -.216E-01 0.746E-02 -.598E-01 0.133E-02 -.166E-03 0.175E-02
-.607E+01 -.341E+01 -.185E+02 0.661E+01 0.344E+01 0.212E+02 -.517E+00 -.206E+00 -.251E+01 -.242E-02 -.275E-02 0.205E-02
-.209E+02 -.142E+01 0.165E+02 0.249E+02 0.142E+01 -.185E+02 -.371E+01 0.934E-02 0.178E+01 -.331E-02 -.251E-02 0.288E-02
-.215E+02 0.296E+02 -.122E+02 0.246E+02 -.335E+02 0.140E+02 -.304E+01 0.394E+01 -.182E+01 0.378E-02 -.583E-02 -.601E-02
-----------------------------------------------------------------------------------------------
-.125E+02 -.716E+00 -.286E+02 0.711E-14 -.213E-13 -.639E-13 0.125E+02 0.746E+00 0.286E+02 0.139E-01 -.203E-01 0.488E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.000235 0.056486 0.064896
20.43850 3.04202 6.73616 -0.076707 0.130129 0.609556
8.58188 2.25724 10.77402 -0.147383 0.354772 -0.021964
21.92028 7.82787 1.22947 -0.002269 0.024222 -0.009793
3.09308 15.18056 7.80257 0.181602 0.003432 0.334353
3.31831 11.94575 10.45061 -0.021720 0.002883 -0.020633
15.07088 11.71949 9.25139 -0.044762 -0.018144 -0.058534
0.64915 9.87192 5.69148 -0.021481 -0.161990 -0.303527
11.65058 4.83769 3.10337 0.014483 0.020716 -0.003719
19.86284 2.60281 8.34753 0.243946 0.279186 -0.440500
16.86239 5.04544 12.26978 -0.176250 0.093339 0.096273
14.78876 2.52363 0.42966 -0.059783 0.280970 -0.061802
8.77030 7.96265 13.03585 0.099245 -0.109311 -0.151431
8.18569 10.32413 17.16172 0.016376 0.037656 0.035055
10.68062 5.02021 3.67962 0.001008 -0.018577 -0.037571
10.03170 13.95832 1.06245 -0.031601 -0.061644 0.018403
6.06584 3.79424 2.14494 -0.055384 -0.018645 0.028570
3.77307 2.80530 10.77537 -0.001885 -0.175197 -0.204747
7.81943 4.68559 10.79646 0.303145 -0.517413 -0.091623
14.28794 5.77910 14.64657 -0.031794 -0.144089 -0.195049
16.70848 9.51266 14.69229 -0.018721 -0.026412 -0.008984
0.63517 10.26183 6.74564 -0.025252 0.133268 0.329379
8.25766 4.04332 10.60904 -0.209549 0.186999 0.104393
5.09567 7.64774 13.60550 0.197011 0.014743 -0.034145
15.78899 11.13182 9.91249 0.072953 0.060700 -0.012458
3.74165 12.11177 11.49626 -0.032949 0.057915 -0.083217
11.95784 7.23741 11.84296 -0.319118 0.041662 0.187079
15.08576 15.06775 6.76343 0.020506 -0.060912 0.052901
17.91524 8.91860 6.54497 0.016233 0.031373 0.026431
-0.71341 6.21580 8.84827 -0.127966 -0.392252 -0.206513
0.31511 9.58316 12.00400 0.131942 0.077730 -0.031805
6.72728 13.63396 8.53359 -0.020742 -0.215308 0.253551
2.32508 2.15553 3.49643 0.042088 0.016803 0.031686
2.26430 12.67140 0.63889 -0.004780 -0.009468 -0.009809
8.20779 11.39078 10.51589 -0.197228 0.189683 -0.244603
12.29867 7.30751 12.73521 0.021413 -0.185413 0.240825
12.73710 7.24851 11.56548 0.267162 0.012028 -0.153650
0.57503 6.98030 1.62129 -0.001557 0.008078 -0.027273
-----------------------------------------------------------------------------------
total drift: 0.017522 0.010088 0.009807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.0892726494 eV
energy without entropy= -53.6559882806 energy(sigma->0) = -54.61151119
d Force = 0.2452750E+00[ 0.722E-01, 0.418E+00] d Energy = 0.2422598E+00 0.302E-02
d Force =-0.1060672E+02[-0.958E+01,-0.116E+02] d Ewald =-0.1066639E+02 0.597E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.142E+00 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 79.7761
eigenvalue spectrum of G is777.9277120.8449 79.6208 52.7367 29.3784 21.3369 13.3776 10.8031 5.9634 3.6330
0.7205 0.1058 0.0234 0.3929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5075317E-01 (-0.8155408E+01)
number of electron 87.9999982 magnetization
augmentation part 1.9485880 magnetization
free energy = -0.550385274592E+02 energy without entropy= -0.537240131045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1420312E+02 (-0.2778569E+01)
number of electron 88.0000004 magnetization
augmentation part 0.0329399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0586
0.0586
free energy = -0.692416493414E+02 energy without entropy= -0.687243144378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.6601196E+01 (-0.2515531E+01)
number of electron 87.9999971 magnetization
augmentation part 3.1378523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0901
0.1328 0.0474
free energy = -0.626404533502E+02 energy without entropy= -0.622488140200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4895757E+01 (-0.1231375E+01)
number of electron 87.9999988 magnetization
augmentation part 1.2390908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0697
0.1374 0.0484 0.0232
free energy = -0.577446961894E+02 energy without entropy= -0.571599685999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1915449E+01 (-0.3499263E+00)
number of electron 87.9999988 magnetization
augmentation part 1.8491360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0608
0.1181 0.0710 0.0367 0.0173
free energy = -0.558292466934E+02 energy without entropy= -0.548634661445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6094608E+00 (-0.3528688E+00)
number of electron 87.9999975 magnetization
augmentation part 2.1479018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0655
0.1199 0.1199 0.0456 0.0267 0.0152
free energy = -0.552197859041E+02 energy without entropy= -0.542129363681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3449396E+00 (-0.2063657E+00)
number of electron 87.9999996 magnetization
augmentation part 1.5902629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0860
0.1949 0.1949 0.0581 0.0342 0.0192 0.0149
free energy = -0.555647254679E+02 energy without entropy= -0.544394742926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5931120E-01 (-0.3115970E+00)
number of electron 87.9999969 magnetization
augmentation part 1.9125458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0921
0.2392 0.2392 0.0609 0.0440 0.0292 0.0178 0.0145
free energy = -0.555054142676E+02 energy without entropy= -0.542439852333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1563279E+00 (-0.2839629E+00)
number of electron 88.0000006 magnetization
augmentation part 1.9665698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0912
0.3058 0.2178 0.0695 0.0527 0.0302 0.0201 0.0192 0.0143
free energy = -0.553490864117E+02 energy without entropy= -0.541609099124E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1389657E+00 (-0.1321205E+00)
number of electron 87.9999972 magnetization
augmentation part 1.9379190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1094
0.4643 0.1720 0.1720 0.0528 0.0434 0.0310 0.0186 0.0159 0.0142
free energy = -0.552101206685E+02 energy without entropy= -0.539871574038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9911807E-01 (-0.1081876E+00)
number of electron 87.9999987 magnetization
augmentation part 1.8316942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1249
0.6013 0.1994 0.1994 0.0740 0.0517 0.0448 0.0302 0.0185 0.0142 0.0158
free energy = -0.551110026013E+02 energy without entropy= -0.538041583567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6893099E-01 (-0.1098524E+00)
number of electron 87.9999980 magnetization
augmentation part 1.8728600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.7017 0.2176 0.2176 0.0904 0.0582 0.0429 0.0429 0.0301 0.0185 0.0142
0.0158
free energy = -0.551799335929E+02 energy without entropy= -0.538142104091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1004906E+00 (-0.7567972E-01)
number of electron 87.9999980 magnetization
augmentation part 2.0152356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1367
0.7453 0.2466 0.2466 0.0975 0.0975 0.0464 0.0464 0.0356 0.0301 0.0185
0.0142 0.0158
free energy = -0.550794430121E+02 energy without entropy= -0.538377557645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1349062E-01 (-0.3606584E-01)
number of electron 87.9999981 magnetization
augmentation part 2.0847432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.7658 0.3420 0.2394 0.1670 0.1034 0.0517 0.0517 0.0454 0.0355 0.0300
0.0185 0.0142 0.0158
free energy = -0.550659523939E+02 energy without entropy= -0.537182937024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7616880E-02 (-0.2372344E-01)
number of electron 87.9999981 magnetization
augmentation part 1.9748862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1651
0.7174 0.7174 0.2122 0.2122 0.1080 0.0871 0.0498 0.0498 0.0446 0.0345
0.0300 0.0185 0.0142 0.0158
free energy = -0.550735692737E+02 energy without entropy= -0.537237770175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1548318E-01 (-0.1892852E-01)
number of electron 87.9999982 magnetization
augmentation part 1.9989336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.8394 0.8394 0.2299 0.2299 0.1128 0.0965 0.0531 0.0531 0.0431 0.0365
0.0365 0.0300 0.0185 0.0142 0.0158
free energy = -0.550890524527E+02 energy without entropy= -0.536797474848E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3550527E-01 (-0.1690687E-01)
number of electron 87.9999985 magnetization
augmentation part 1.8754167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
1.0324 1.0324 0.2455 0.2455 0.1436 0.0908 0.0908 0.0142 0.0158 0.0185
0.0506 0.0506 0.0443 0.0300 0.0353 0.0353
free energy = -0.550535471848E+02 energy without entropy= -0.536663902688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1195873E-01 (-0.1413115E-01)
number of electron 87.9999984 magnetization
augmentation part 1.8010574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2037
1.1199 1.1199 0.2505 0.2505 0.1774 0.0960 0.0960 0.0648 0.0142 0.0158
0.0185 0.0488 0.0488 0.0434 0.0300 0.0346 0.0346
free energy = -0.550655059143E+02 energy without entropy= -0.536235832316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6145835E-02 (-0.1383194E-01)
number of electron 87.9999985 magnetization
augmentation part 1.7971963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
1.1906 1.1906 0.2497 0.2497 0.2416 0.1168 0.0894 0.0894 0.0142 0.0158
0.0185 0.0514 0.0514 0.0440 0.0440 0.0300 0.0347 0.0347
free energy = -0.550593600795E+02 energy without entropy= -0.536050117329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4138405E-02 (-0.1043561E-01)
number of electron 87.9999984 magnetization
augmentation part 1.8745508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2074
1.3578 1.0932 0.2729 0.2578 0.2578 0.1334 0.0916 0.0916 0.0142 0.0158
0.0185 0.0573 0.0507 0.0507 0.0437 0.0300 0.0356 0.0344 0.0344
free energy = -0.550552216741E+02 energy without entropy= -0.536277957426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1847354E-02 (-0.4934411E-02)
number of electron 87.9999982 magnetization
augmentation part 1.9391602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2055
1.4288 1.0606 0.2705 0.2705 0.2591 0.1739 0.0970 0.0970 0.0806 0.0142
0.0158 0.0185 0.0521 0.0521 0.0440 0.0440 0.0300 0.0345 0.0345 0.0329
free energy = -0.550533743198E+02 energy without entropy= -0.536492452919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1514880E-02 (-0.2938506E-02)
number of electron 87.9999982 magnetization
augmentation part 1.9361938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2200
1.6051 1.0015 0.3986 0.3986 0.2409 0.2409 0.1166 0.0938 0.0938 0.0625
0.0142 0.0158 0.0185 0.0507 0.0507 0.0435 0.0435 0.0300 0.0346 0.0346
0.0315
free energy = -0.550548892003E+02 energy without entropy= -0.536374175612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1121751E-02 (-0.2052134E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9016045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
1.6903 0.9756 0.4388 0.4388 0.2415 0.2415 0.1187 0.0974 0.0974 0.0734
0.0142 0.0158 0.0185 0.0574 0.0513 0.0513 0.0431 0.0431 0.0300 0.0346
0.0346 0.0315
free energy = -0.550560109514E+02 energy without entropy= -0.536314907993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 24) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2034527E-02 (-0.1327822E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9131834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
1.8242 0.9994 0.5344 0.5344 0.2750 0.2402 0.2402 0.1206 0.0927 0.0927
0.0695 0.0142 0.0158 0.0185 0.0544 0.0507 0.0507 0.0432 0.0432 0.0300
0.0346 0.0346 0.0314
free energy = -0.550539764244E+02 energy without entropy= -0.536281937834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2360481E-02 (-0.1061300E-02)
number of electron 87.9999983 magnetization
augmentation part 1.9109709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
1.9357 1.0438 0.6378 0.6378 0.2928 0.2447 0.2447 0.1235 0.0918 0.0918
0.0836 0.0646 0.0142 0.0158 0.0185 0.0517 0.0517 0.0510 0.0432 0.0432
0.0300 0.0346 0.0346 0.0315
free energy = -0.550563369051E+02 energy without entropy= -0.536313049990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9060420E-03 (-0.5996612E-03)
number of electron 87.9999983 magnetization
augmentation part 1.9186210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2458
1.9654 1.0708 0.6721 0.6721 0.2866 0.2477 0.2477 0.1400 0.1079 0.0944
0.0944 0.0663 0.0142 0.0158 0.0185 0.0595 0.0535 0.0508 0.0508 0.0432
0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550554308631E+02 energy without entropy= -0.536229063526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1027751E-02 (-0.4422964E-03)
number of electron 87.9999983 magnetization
augmentation part 1.9022337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
2.0391 1.0871 0.7336 0.7336 0.2923 0.2923 0.2471 0.2471 0.1203 0.0959
0.0959 0.0861 0.0702 0.0142 0.0158 0.0185 0.0566 0.0513 0.0513 0.0499
0.0432 0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550544031119E+02 energy without entropy= -0.536202818860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 28) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7040068E-03 (-0.3293568E-03)
number of electron 87.9999982 magnetization
augmentation part 1.9099453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2725
2.2753 1.1515 0.8242 0.8242 0.4567 0.3066 0.2453 0.2453 0.1270 0.1044
0.0943 0.0943 0.0729 0.0142 0.0158 0.0185 0.0644 0.0541 0.0513 0.0513
0.0488 0.0432 0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550551071188E+02 energy without entropy= -0.536250524649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5859874E-04 (-0.2955372E-03)
number of electron 87.9999983 magnetization
augmentation part 1.9139389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2713
2.3354 1.2032 0.8132 0.8132 0.4957 0.3037 0.2457 0.2457 0.1309 0.1193
0.0972 0.0972 0.0914 0.0717 0.0142 0.0158 0.0185 0.0629 0.0541 0.0512
0.0512 0.0491 0.0432 0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550551657175E+02 energy without entropy= -0.536288702223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1011337E-03 (-0.1267787E-03)
number of electron 87.9999983 magnetization
augmentation part 1.9178910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2747
2.4049 1.3090 0.7300 0.7300 0.6254 0.2922 0.2922 0.2466 0.2466 0.1277
0.1033 0.0953 0.0953 0.0739 0.0142 0.0158 0.0185 0.0664 0.0578 0.0535
0.0512 0.0512 0.0486 0.0432 0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550552668512E+02 energy without entropy= -0.536307641035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1113104E-03 (-0.7392896E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9101365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2733
2.4234 1.3396 0.6913 0.6913 0.6769 0.3546 0.3364 0.2449 0.2449 0.1268
0.1068 0.1068 0.0949 0.0949 0.0727 0.0142 0.0158 0.0185 0.0657 0.0566
0.0531 0.0512 0.0512 0.0487 0.0432 0.0432 0.0300 0.0346 0.0346 0.0315
free energy = -0.550551555408E+02 energy without entropy= -0.536267949305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 32) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.1074277E-04 (-0.5406922E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9146261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2757
2.4427 1.3488 0.7488 0.7488 0.5615 0.5615 0.3134 0.2454 0.2454 0.1801
0.1287 0.1070 0.0947 0.0947 0.0142 0.0158 0.0185 0.0728 0.0674 0.0300
0.0315 0.0346 0.0346 0.0596 0.0432 0.0432 0.0560 0.0513 0.0513 0.0520
0.0484
free energy = -0.550551447981E+02 energy without entropy= -0.536290121668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 33) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1988414E-03 (-0.7445704E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9184027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
2.4728 1.3793 0.8600 0.7279 0.6401 0.6401 0.3106 0.3106 0.2455 0.2455
0.1269 0.1269 0.0977 0.0958 0.0958 0.0142 0.0158 0.0185 0.0738 0.0662
0.0300 0.0315 0.0346 0.0346 0.0432 0.0432 0.0589 0.0512 0.0512 0.0543
0.0485 0.0511
free energy = -0.550553436394E+02 energy without entropy= -0.536293024082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 34) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) : 0.1360878E-03 (-0.4556627E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9117992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2833
2.4904 1.4158 0.9694 0.6665 0.6665 0.6605 0.3265 0.3265 0.2450 0.2450
0.1322 0.1322 0.1014 0.0954 0.0954 0.0142 0.0158 0.0185 0.0736 0.0674
0.0300 0.0315 0.0346 0.0346 0.0617 0.0432 0.0432 0.0550 0.0550 0.0512
0.0512 0.0485 0.0512
free energy = -0.550552075517E+02 energy without entropy= -0.536275292656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 35) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6377038E-04 (-0.1722995E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9105547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3051
2.5331 1.7928 0.7895 0.7895 0.7547 0.6230 0.6230 0.3280 0.3280 0.2451
0.2451 0.1274 0.1274 0.0978 0.0959 0.0959 0.0142 0.0158 0.0185 0.0739
0.0300 0.0315 0.0346 0.0346 0.0663 0.0432 0.0432 0.0602 0.0512 0.0512
0.0560 0.0539 0.0485 0.0506
free energy = -0.550552713221E+02 energy without entropy= -0.536276934784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 36) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1063668E-03 (-0.1366532E-04)
number of electron 87.9999983 magnetization
augmentation part 1.9130000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3199
2.5798 1.9314 0.9517 0.9517 0.8048 0.6093 0.6093 0.3171 0.3171 0.3124
0.2453 0.2453 0.1274 0.1274 0.0979 0.0958 0.0958 0.0142 0.0158 0.0185
0.0738 0.0663 0.0300 0.0315 0.0346 0.0346 0.0432 0.0432 0.0603 0.0512
0.0512 0.0557 0.0540 0.0485 0.0506
free energy = -0.550553776888E+02 energy without entropy= -0.536281960540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 37) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4148728E-04 (-0.7069036E-05)
number of electron 87.9999983 magnetization
augmentation part 1.9126195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
2.6824 2.0366 1.0912 1.0912 0.8366 0.6126 0.6126 0.3600 0.3311 0.3311
0.2453 0.2453 0.1273 0.1273 0.0979 0.0958 0.0958 0.0142 0.0158 0.0185
0.0739 0.0300 0.0315 0.0346 0.0346 0.0663 0.0432 0.0432 0.0605 0.0512
0.0512 0.0579 0.0557 0.0540 0.0485 0.0506
free energy = -0.550554191761E+02 energy without entropy= -0.536281317738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 38) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1947767E-04 (-0.5802990E-05)
number of electron 87.9999983 magnetization
augmentation part 1.9142164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
2.6622 1.9917 1.1376 1.1376 0.8181 0.5938 0.5938 0.4224 0.4224 0.3259
0.3259 0.2453 0.2453 0.1274 0.1274 0.0979 0.0958 0.0958 0.0142 0.0158
0.0185 0.0738 0.0300 0.0315 0.0346 0.0346 0.0663 0.0432 0.0432 0.0603
0.0512 0.0512 0.0485 0.0506 0.0540 0.0557 0.0570
free energy = -0.550554386537E+02 energy without entropy= -0.536286188454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 39) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2683045E-04 (-0.3906081E-05)
number of electron 87.9999983 magnetization
augmentation part 1.9104663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3560
2.7620 2.1336 1.0761 1.0761 0.7914 0.7914 0.6799 0.6799 0.6730 0.3502
0.3237 0.3237 0.2453 0.2453 0.1274 0.1274 0.0979 0.0958 0.0958 0.0142
0.0158 0.0185 0.0738 0.0300 0.0315 0.0346 0.0346 0.0663 0.0432 0.0432
0.0603 0.0512 0.0512 0.0485 0.0506 0.0540 0.0557 0.0568
free energy = -0.550554654842E+02 energy without entropy= -0.536273677931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 40) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6506887E-04 (-0.1324942E-05)
number of electron 87.9999983 magnetization
augmentation part 1.9113113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
3.2504 2.3626 1.3576 1.3576 0.9593 0.9593 0.7091 0.6480 0.6480 0.3768
0.3768 0.3209 0.3209 0.2453 0.2453 0.1274 0.1274 0.0979 0.0958 0.0958
0.0142 0.0158 0.0185 0.0738 0.0300 0.0315 0.0346 0.0346 0.0663 0.0432
0.0432 0.0603 0.0512 0.0512 0.0485 0.0506 0.0540 0.0557 0.0568
free energy = -0.550555305531E+02 energy without entropy= -0.536278372242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 41) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4768737E-04 (-0.1067904E-05)
number of electron 87.9999983 magnetization
augmentation part 1.9124769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
3.8794 2.5410 1.7006 1.0959 1.0959 1.0274 0.6320 0.6320 0.5815 0.5815
0.4063 0.3351 0.3204 0.3204 0.2453 0.2453 0.1274 0.1274 0.0979 0.0958
0.0958 0.0142 0.0158 0.0185 0.0738 0.0300 0.0315 0.0346 0.0346 0.0663
0.0432 0.0432 0.0603 0.0512 0.0512 0.0485 0.0506 0.0540 0.0557 0.0568
free energy = -0.550555782404E+02 energy without entropy= -0.536282266406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 42) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2135900E-04 (-0.8441466E-06)
number of electron 87.9999983 magnetization
augmentation part 1.9116292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
4.3971 2.6192 1.8099 1.1427 1.1427 1.0704 0.6824 0.6824 0.6610 0.6610
0.4906 0.3706 0.3237 0.3237 0.3275 0.2453 0.2453 0.1274 0.1274 0.0979
0.0958 0.0958 0.0142 0.0158 0.0185 0.0738 0.0300 0.0315 0.0346 0.0346
0.0663 0.0432 0.0432 0.0603 0.0512 0.0512 0.0485 0.0506 0.0540 0.0557
0.0568
free energy = -0.550555995994E+02 energy without entropy= -0.536277261488E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 43) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1497350E-04 (-0.5347774E-06)
number of electron 87.9999983 magnetization
augmentation part 1.9117615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4743
4.9758 2.6035 1.5947 1.3072 1.3072 1.1469 0.7980 0.7980 0.6434 0.6434
0.4769 0.4368 0.3533 0.3229 0.3229 0.3221 0.2453 0.2453 0.1274 0.1274
0.0979 0.0958 0.0958 0.0142 0.0158 0.0185 0.0738 0.0300 0.0315 0.0346
0.0346 0.0663 0.0432 0.0432 0.0603 0.0512 0.0512 0.0485 0.0506 0.0540
0.0557 0.0568
free energy = -0.550556145729E+02 energy without entropy= -0.536276981572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 44) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6242631E-05 (-0.3380304E-06)
number of electron 87.9999983 magnetization
augmentation part 1.9117615 magnetization
free energy = -0.550556208156E+02 energy without entropy= -0.536276933176E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0106 2 -94.5057 3 -62.7456 4 -62.0408 5 -62.8517
6 -61.9925 7 -61.9520 8 -61.9697 9 -62.0250 10 -60.2350
11 -79.9488 12 -79.9991 13 -79.8145 14 -79.9106 15 -43.3023
16 -41.7503 17 -41.4394 18 -41.3907 19 -43.1290 20 -41.7073
21 -41.5484 22 -43.1327 23 -43.0552 24 -41.6977 25 -43.3414
26 -43.2057 27 -47.3229 28 -41.5820 29 -41.3944 30 -41.6971
31 -41.4476 32 -41.5109 33 -41.4095 34 -41.5137 35 -41.5547
36 -46.6037 37 -46.9573 38 -43.3252
E-fermi : -5.7303 XC(G=0): -2.0892 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6224 2.00000
2 -20.6061 2.00000
3 -20.5933 2.00000
4 -20.5644 2.00000
5 -17.1011 2.00000
6 -16.3064 2.00000
7 -16.3027 2.00000
8 -16.2856 2.00000
9 -16.2000 2.00000
10 -16.1598 2.00000
11 -15.3425 2.00000
12 -14.7542 2.00000
13 -14.1889 2.00000
14 -12.6596 2.00000
15 -11.3426 2.00000
16 -9.3100 2.00000
17 -8.0400 2.00000
18 -8.0065 2.00000
19 -8.0032 2.00000
20 -7.9955 2.00000
21 -7.9951 2.00000
22 -6.1186 2.01924
23 -6.0474 2.04748
24 -6.0413 2.05028
25 -5.9341 2.05396
26 -5.8460 1.82033
27 -5.8375 1.77838
28 -5.8236 1.70207
29 -5.8153 1.65254
30 -5.8122 1.63312
31 -5.8106 1.62253
32 -5.8071 1.60018
33 -5.8033 1.57433
34 -5.7931 1.50358
35 -5.7889 1.47316
36 -5.7838 1.43559
37 -5.7803 1.40876
38 -5.7771 1.38460
39 -5.7713 1.33931
40 -5.7646 1.28572
41 -5.7596 1.24524
42 -5.7469 1.14019
43 -5.7419 1.09782
44 -5.7344 1.03433
45 -5.7252 0.95681
46 -5.7222 0.93176
47 -5.7087 0.81846
48 -5.7022 0.76483
49 -5.6977 0.72794
50 -5.6928 0.68867
51 -5.6828 0.60997
52 -5.6745 0.54741
53 -5.6702 0.51566
54 -5.6664 0.48834
55 -5.6613 0.45255
56 -5.6568 0.42239
57 -5.6518 0.38901
58 -5.6494 0.37332
59 -5.6401 0.31577
60 -5.6385 0.30631
61 -5.6273 0.24334
62 -5.6182 0.19689
63 -5.6144 0.17860
64 -5.6039 0.13227
65 -5.5762 0.03576
66 -5.5625 0.00122
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.976 27.880 0.000 0.000 0.000 0.001 0.000 0.000
27.880 38.917 0.000 0.000 0.000 0.001 0.000 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.001 0.001 8.205 0.001 0.001 15.322 0.001 0.002
0.000 0.000 0.001 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.320
total augmentation occupancy for first ion, spin component: 1
1.522 0.187 -0.025 0.005 0.013 0.004 0.001 -0.002
0.187 0.024 0.009 -0.008 -0.006 0.001 -0.000 -0.001
-0.025 0.009 0.473 -0.018 -0.030 0.028 -0.001 -0.001
0.005 -0.008 -0.018 0.437 0.012 -0.001 0.027 -0.000
0.013 -0.006 -0.030 0.012 0.527 -0.001 -0.000 0.031
0.004 0.001 0.028 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -228.30018 -259.19924 -91.51960 -92.22486 -41.08934 -78.41412
Hartree 742.75714 731.62131 802.29916 -57.27337 -19.03874 -62.77950
E(xc) -296.46483 -296.62668 -295.95352 -0.46307 -0.04058 0.06297
Local -1389.97823 -1338.60196 -1590.38821 150.39240 63.69248 135.08878
n-local -20.40913 -15.68019 -20.62870 3.70324 -0.77611 -4.52151
augment 11.55209 11.60457 11.45215 0.01287 0.12738 0.25110
Kinetic 1162.93306 1148.20204 1167.51959 -3.55383 -2.26409 10.56278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0037780 -12.7738486 -11.3128329 0.5933647 0.6109988 0.2504987
in kB -3.8852891 -4.1345395 -3.6616494 0.1920556 0.1977633 0.0810795
external PRESSURE = -3.8938260 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.220E+01 -.360E+00 0.793E+01 -.220E+01 0.203E+00 -.802E+01 -.480E-02 0.221E+00 0.148E+00 0.308E-03 -.884E-03 0.642E-03
-.227E+02 -.148E+02 0.749E+02 0.205E+02 0.129E+02 -.699E+02 0.204E+01 0.206E+01 -.440E+01 0.133E-02 -.464E-03 -.355E-05
-.719E+01 0.294E+02 0.816E+00 0.775E+01 -.318E+02 -.605E+00 -.736E+00 0.280E+01 -.230E+00 -.443E-03 0.542E-03 -.635E-03
0.179E+02 -.180E+02 0.118E+02 -.281E+02 0.311E+02 -.177E+02 0.102E+02 -.131E+02 0.588E+01 0.118E-02 -.607E-04 -.111E-02
-.108E+00 -.667E+01 0.964E+01 -.250E+00 0.671E+01 -.102E+02 0.564E+00 -.813E-01 0.854E+00 0.120E-02 0.104E-02 -.211E-03
0.151E+02 0.475E+01 0.153E+02 -.214E+02 -.756E+01 -.309E+02 0.629E+01 0.282E+01 0.156E+02 0.661E-03 0.120E-02 -.217E-03
0.147E+02 -.178E+02 0.189E+02 -.261E+02 0.266E+02 -.289E+02 0.113E+02 -.872E+01 0.993E+01 -.122E-02 0.505E-04 -.275E-03
0.454E+01 0.675E+01 0.253E+02 -.444E+01 -.136E+02 -.405E+02 -.124E+00 0.703E+01 0.157E+02 0.709E-03 -.253E-04 -.663E-03
-.201E+02 0.633E+01 -.123E+01 0.352E+02 -.910E+01 -.761E+01 -.151E+02 0.280E+01 0.888E+01 -.104E-02 -.192E-04 0.125E-03
0.238E+02 0.212E+02 -.542E+02 -.260E+02 -.233E+02 0.596E+02 0.249E+01 0.236E+01 -.584E+01 0.122E-02 -.376E-03 -.140E-03
-.162E+02 -.340E+01 0.864E+01 0.169E+02 0.278E+01 -.857E+01 -.867E+00 0.718E+00 0.328E-01 -.147E-02 0.694E-03 -.184E-03
-.848E+01 0.298E+02 -.134E+02 0.883E+01 -.303E+02 0.134E+02 -.411E+00 0.694E+00 -.473E-01 -.279E-02 0.682E-03 0.215E-03
0.529E+01 -.496E+01 0.897E+00 -.630E+01 0.572E+01 0.108E+00 0.114E+01 -.880E+00 -.116E+01 -.457E-03 -.631E-03 -.533E-03
0.845E+00 -.169E+02 -.167E+02 -.896E+00 0.170E+02 0.162E+02 0.660E-01 0.181E-02 0.523E+00 -.125E-03 -.353E-03 -.118E-02
0.318E+02 -.463E+01 -.214E+02 -.361E+02 0.543E+01 0.239E+02 0.439E+01 -.837E+00 -.259E+01 -.275E-04 -.903E-04 -.631E-05
-.138E+01 -.231E+01 -.708E+00 0.135E+01 0.223E+01 0.731E+00 0.328E-02 0.227E-01 -.409E-02 -.847E-04 0.906E-04 -.770E-04
0.189E+01 0.233E+01 -.577E+00 -.196E+01 -.235E+01 0.582E+00 0.550E-02 0.673E-02 0.241E-01 -.374E-04 -.429E-04 0.102E-03
0.245E+01 -.140E+01 -.306E+01 -.245E+01 0.126E+01 0.291E+01 0.180E-01 -.894E-02 -.357E-01 0.847E-04 -.335E-04 -.241E-03
0.159E+02 -.167E+02 -.295E+01 -.186E+02 0.198E+02 0.402E+01 0.285E+01 -.330E+01 -.107E+01 -.150E-04 0.898E-04 -.278E-04
0.218E+00 -.584E+01 -.373E+01 -.111E+00 0.559E+01 0.363E+01 -.890E-01 0.814E-01 -.719E-01 -.597E-03 0.216E-03 0.106E-03
-.120E+01 -.412E+01 -.246E+01 0.120E+01 0.409E+01 0.246E+01 -.231E-01 0.977E-02 -.159E-01 -.136E-03 0.507E-04 0.220E-04
0.162E+01 -.155E+02 -.329E+02 -.162E+01 0.174E+02 0.371E+02 -.197E-01 -.207E+01 -.461E+01 0.201E-03 0.131E-02 0.268E-02
-.911E+01 0.218E+01 0.709E+01 0.119E+02 -.512E+01 -.812E+01 -.280E+01 0.284E+01 0.106E+01 -.943E-04 0.368E-04 -.410E-04
0.673E+01 0.172E+01 -.129E+01 -.650E+01 -.170E+01 0.127E+01 -.312E-01 -.109E-01 -.202E-01 0.278E-03 -.571E-04 -.116E-03
-.247E+02 0.183E+02 -.219E+02 0.282E+02 -.211E+02 0.250E+02 -.337E+01 0.278E+01 -.312E+01 0.462E-03 -.616E-03 0.631E-03
-.130E+02 -.572E+01 -.371E+02 0.149E+02 0.646E+01 0.419E+02 -.201E+01 -.686E+00 -.487E+01 0.437E-03 0.260E-03 0.918E-03
0.147E+02 0.289E+01 0.128E+02 -.183E+02 -.345E+01 -.141E+02 0.411E+01 0.709E+00 0.151E+01 -.561E-03 -.217E-04 0.712E-04
0.920E+00 -.456E-01 0.209E+01 -.901E+00 -.553E-02 -.205E+01 0.388E-03 -.333E-02 0.788E-02 -.201E-03 0.132E-03 -.645E-05
0.169E+01 -.698E+00 0.202E+01 -.167E+01 0.714E+00 -.201E+01 0.250E-02 0.140E-01 0.138E-01 -.204E-03 -.446E-04 0.871E-05
-.156E+01 -.395E+01 -.199E+01 0.143E+01 0.357E+01 0.184E+01 0.105E-01 -.385E-01 -.622E-01 0.298E-03 -.222E-03 0.138E-03
0.291E+01 0.364E-01 -.810E+00 -.282E+01 0.218E-01 0.796E+00 0.327E-01 0.166E-01 -.148E-01 0.236E-03 -.771E-04 0.246E-03
-.392E+01 -.586E+00 0.304E+01 0.388E+01 0.415E+00 -.284E+01 -.199E-01 -.138E-01 0.217E-01 -.279E-03 0.425E-03 -.162E-03
-.887E-01 0.608E+00 0.297E+01 0.139E+00 -.602E+00 -.297E+01 -.660E-02 0.112E-01 0.236E-01 0.259E-03 -.714E-04 0.181E-03
0.158E+01 -.266E+01 -.984E+00 -.158E+01 0.265E+01 0.984E+00 -.133E-02 -.423E-02 -.778E-02 0.904E-04 0.614E-04 -.440E-04
-.242E+01 -.325E+01 0.155E+01 0.225E+01 0.342E+01 -.172E+01 -.184E-01 0.433E-02 -.581E-01 0.147E-04 -.141E-03 0.332E-04
-.445E+01 -.378E+01 -.186E+02 0.463E+01 0.390E+01 0.212E+02 -.302E+00 -.305E+00 -.267E+01 -.530E-03 -.181E-04 0.445E-04
-.214E+02 -.349E+01 0.138E+02 0.246E+02 0.378E+01 -.151E+02 -.358E+01 -.346E+00 0.128E+01 -.487E-03 -.633E-05 0.831E-04
-.216E+02 0.296E+02 -.122E+02 0.247E+02 -.336E+02 0.140E+02 -.306E+01 0.396E+01 -.183E+01 0.170E-03 0.858E-04 -.322E-03
-----------------------------------------------------------------------------------------------
-.129E+02 -.158E+01 -.287E+02 0.107E-13 0.000E+00 -.888E-14 0.129E+02 0.159E+01 0.287E+02 -.165E-02 0.271E-02 0.495E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.002693 0.062519 0.056817
20.43862 3.06409 6.76299 -0.096395 0.152476 0.614606
8.58296 2.28226 10.77696 -0.176210 0.384320 -0.019048
21.92078 7.82628 1.23161 -0.030138 0.062293 -0.026922
3.14518 15.17498 7.77534 0.206683 -0.039287 0.319959
3.30170 11.96031 10.42249 -0.011667 0.006483 -0.014553
15.07572 11.71027 9.25724 -0.125581 0.048460 -0.134086
0.63659 9.80268 5.68206 -0.024853 0.148946 0.444112
11.65068 4.83616 3.10406 -0.054493 0.034715 0.036071
19.82071 2.63571 8.36405 0.253629 0.278325 -0.439591
16.87197 5.06325 12.25520 -0.197913 0.106547 0.105869
14.78296 2.48969 0.45566 -0.061327 0.272519 -0.060076
8.73093 7.96709 13.06637 0.133903 -0.116520 -0.159978
8.21520 10.31290 17.19974 0.014779 0.033794 0.036228
10.67890 5.02121 3.68227 0.067847 -0.032148 -0.075610
10.03239 13.95676 1.06411 -0.030614 -0.060659 0.018971
6.06890 3.79500 2.14329 -0.055126 -0.018404 0.028710
3.88569 2.76336 10.85987 0.015671 -0.146223 -0.182515
7.78903 4.65006 10.79388 0.121970 -0.264924 -0.001454
14.32117 5.77234 14.63960 0.016261 -0.171856 -0.173976
16.70892 9.51379 14.69281 -0.020593 -0.028080 -0.009543
0.64187 10.27766 6.73709 -0.022378 -0.179370 -0.424804
8.29110 4.07318 10.61272 -0.018918 -0.096831 0.018917
5.07856 7.64304 13.60931 0.202466 0.014869 -0.033780
15.78721 11.12298 9.91731 0.154938 -0.009717 0.065716
3.73203 12.11201 11.46814 -0.034410 0.061960 -0.095402
11.95963 7.18844 11.79379 0.460145 0.141283 0.253325
15.08350 15.08907 6.74639 0.019061 -0.054466 0.048369
17.91450 8.91658 6.54408 0.019833 0.029719 0.028645
-0.82975 6.27169 8.78084 -0.123341 -0.418931 -0.213443
0.30551 9.57061 12.00221 0.125741 0.074591 -0.029107
6.70856 13.64217 8.50615 -0.062452 -0.183972 0.230549
2.32501 2.15648 3.49078 0.043769 0.016247 0.031538
2.26109 12.67340 0.64740 -0.004836 -0.009140 -0.008509
8.21674 11.39238 10.51979 -0.184352 0.165062 -0.228525
12.26127 7.31212 12.70508 -0.125827 -0.179360 -0.022441
12.80673 7.29061 11.62884 -0.418980 -0.056530 0.025150
0.57461 6.98007 1.62245 0.026398 -0.028710 -0.010190
-----------------------------------------------------------------------------------
total drift: 0.016371 0.004308 0.000034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.0556208156 eV
energy without entropy= -53.6276933176 energy(sigma->0) = -54.57964498
d Force =-0.3867762E-01[-0.689E-01,-0.850E-02] d Energy =-0.3365183E-01-0.503E-02
d Force = 0.2937499E+01[ 0.341E+01, 0.246E+01] d Ewald = 0.2955102E+01-0.176E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.148E+00 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 99.2583
eigenvalue spectrum of G is997.4411152.4104 80.0799 80.0799 26.5705 20.5402 13.0409 6.1061 6.1061 5.0259
0.8822 0.6732 0.3301 0.3301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8253963E-01 (-0.4839159E+01)
number of electron 88.0000000 magnetization
augmentation part 1.9436961 magnetization
free energy = -0.549730749402E+02 energy without entropy= -0.535924641898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7249424E+01 (-0.1371717E+01)
number of electron 88.0000023 magnetization
augmentation part 0.1501341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0335
0.0335
free energy = -0.622224986387E+02 energy without entropy= -0.618126450630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4424109E+01 (-0.5427387E+00)
number of electron 88.0000000 magnetization
augmentation part 3.0916991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0611
0.0968 0.0253
free energy = -0.577983895727E+02 energy without entropy= -0.574566920585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1884113E+01 (-0.6198881E+00)
number of electron 87.9999984 magnetization
augmentation part 1.0211854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
0.1321 0.0384 0.0229
free energy = -0.559142770060E+02 energy without entropy= -0.546568966421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6804737E+00 (-0.3410744E+00)
number of electron 88.0000029 magnetization
augmentation part 1.7125085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0573
0.1357 0.0523 0.0219 0.0191
free energy = -0.552338032569E+02 energy without entropy= -0.541497547552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9426319E-01 (-0.3090160E+00)
number of electron 87.9999993 magnetization
augmentation part 1.9304301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0614
0.1195 0.1195 0.0301 0.0241 0.0139
free energy = -0.551395400662E+02 energy without entropy= -0.539597134395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3622520E-01 (-0.1874532E+00)
number of electron 88.0000002 magnetization
augmentation part 1.8695013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0670
0.1483 0.1483 0.0439 0.0240 0.0240 0.0135
free energy = -0.551033148645E+02 energy without entropy= -0.538245286878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6444060E-01 (-0.1790299E+00)
number of electron 88.0000001 magnetization
augmentation part 1.9781532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0708
0.1687 0.1687 0.0692 0.0332 0.0221 0.0201 0.0133
free energy = -0.550388742658E+02 energy without entropy= -0.537811756928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6002443E-01 (-0.1391215E+00)
number of electron 88.0000014 magnetization
augmentation part 1.7586001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0710
0.1886 0.1886 0.0844 0.0357 0.0213 0.0213 0.0136 0.0146
free energy = -0.550988986942E+02 energy without entropy= -0.538344475719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4838874E-01 (-0.8330906E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7203295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0761
0.2191 0.2191 0.1107 0.0372 0.0240 0.0240 0.0228 0.0131 0.0146
free energy = -0.550505099561E+02 energy without entropy= -0.537666435920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5840537E-01 (-0.1007242E+00)
number of electron 88.0000003 magnetization
augmentation part 1.8576756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.2940 0.2940 0.1411 0.0524 0.0524 0.0311 0.0222 0.0211 0.0131 0.0137
free energy = -0.549921045812E+02 energy without entropy= -0.536048584106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1053935E+00 (-0.1036799E+00)
number of electron 87.9999998 magnetization
augmentation part 1.8391247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1173
0.3701 0.3701 0.2637 0.1029 0.0454 0.0391 0.0285 0.0227 0.0208 0.0131
0.0138
free energy = -0.550974981141E+02 energy without entropy= -0.537983609591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9837626E-02 (-0.6704368E-01)
number of electron 88.0000007 magnetization
augmentation part 1.7446998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.5559 0.2871 0.2871 0.1127 0.0551 0.0402 0.0402 0.0285 0.0227 0.0208
0.0131 0.0138
free energy = -0.551073357397E+02 energy without entropy= -0.538753850916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1487472E+00 (-0.6850414E-01)
number of electron 88.0000000 magnetization
augmentation part 1.9712172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1173
0.5261 0.2920 0.2920 0.1211 0.0703 0.0436 0.0436 0.0375 0.0283 0.0227
0.0208 0.0131 0.0138
free energy = -0.549585885745E+02 energy without entropy= -0.535631602120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1162317E-01 (-0.1541968E-01)
number of electron 88.0000000 magnetization
augmentation part 1.9362484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.4652 0.2771 0.2771 0.2726 0.1138 0.0566 0.0409 0.0398 0.0398 0.0283
0.0227 0.0208 0.0131 0.0138
free energy = -0.549702117436E+02 energy without entropy= -0.535621558103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2157658E-01 (-0.1307367E-01)
number of electron 87.9999998 magnetization
augmentation part 1.9347327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1293
0.4135 0.4135 0.3283 0.3283 0.1224 0.0654 0.0555 0.0405 0.0405 0.0327
0.0282 0.0227 0.0208 0.0131 0.0138
free energy = -0.549917883215E+02 energy without entropy= -0.536086362459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7700345E-02 (-0.1196206E-01)
number of electron 87.9999999 magnetization
augmentation part 1.9646765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1433
0.5605 0.5605 0.3023 0.3023 0.1539 0.0983 0.0603 0.0419 0.0419 0.0395
0.0131 0.0138 0.0208 0.0227 0.0283 0.0329
free energy = -0.549840879766E+02 energy without entropy= -0.535450461135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2322796E-02 (-0.9848926E-02)
number of electron 88.0000000 magnetization
augmentation part 1.9660259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1549
0.6817 0.6817 0.3003 0.3003 0.1851 0.1103 0.0631 0.0577 0.0413 0.0413
0.0397 0.0131 0.0138 0.0208 0.0227 0.0283 0.0321
free energy = -0.549817651808E+02 energy without entropy= -0.536038455908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2014784E-03 (-0.7629443E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9644698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1632
0.7603 0.7603 0.3198 0.3198 0.1809 0.1288 0.0966 0.0682 0.0524 0.0131
0.0138 0.0208 0.0227 0.0407 0.0407 0.0384 0.0283 0.0319
free energy = -0.549819666592E+02 energy without entropy= -0.535821227148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1818105E-02 (-0.2999655E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9543484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1780
0.8667 0.8667 0.3359 0.3359 0.2065 0.2065 0.1236 0.0747 0.0643 0.0509
0.0131 0.0138 0.0208 0.0227 0.0408 0.0408 0.0389 0.0283 0.0319
free energy = -0.549801485541E+02 energy without entropy= -0.535690055968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5119853E-02 (-0.3795477E-02)
number of electron 88.0000000 magnetization
augmentation part 1.9401728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
1.1224 1.1224 0.3594 0.3594 0.2673 0.2673 0.1281 0.0816 0.0654 0.0131
0.0138 0.0208 0.0227 0.0513 0.0481 0.0408 0.0408 0.0387 0.0283 0.0319
free energy = -0.549852684072E+02 energy without entropy= -0.535586427423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4534479E-02 (-0.1044971E-01)
number of electron 88.0000001 magnetization
augmentation part 1.9371002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2231
1.5055 1.1895 0.3717 0.3717 0.2874 0.2749 0.1304 0.0882 0.0644 0.0644
0.0510 0.0131 0.0138 0.0208 0.0227 0.0408 0.0408 0.0283 0.0388 0.0319
0.0352
free energy = -0.549898028863E+02 energy without entropy= -0.535590471281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1139324E-01 (-0.5347663E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9182040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
1.8326 1.0624 0.3876 0.3876 0.2727 0.2727 0.1302 0.1141 0.0740 0.0708
0.0569 0.0511 0.0131 0.0138 0.0208 0.0227 0.0408 0.0408 0.0388 0.0283
0.0319 0.0338
free energy = -0.549784096433E+02 energy without entropy= -0.535657207360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 24) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1607537E-02 (-0.1451980E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9143626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
1.8694 1.0596 0.4011 0.4011 0.2670 0.2670 0.1338 0.1338 0.0844 0.0844
0.0655 0.0569 0.0510 0.0131 0.0138 0.0208 0.0227 0.0408 0.0408 0.0388
0.0283 0.0319 0.0338
free energy = -0.549800171803E+02 energy without entropy= -0.535547367926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7522888E-03 (-0.5476518E-03)
number of electron 88.0000000 magnetization
augmentation part 1.9063915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
1.9149 1.0875 0.4990 0.4990 0.3080 0.3080 0.2217 0.1344 0.1204 0.0804
0.0669 0.0643 0.0131 0.0138 0.0550 0.0509 0.0208 0.0227 0.0408 0.0408
0.0388 0.0283 0.0319 0.0338
free energy = -0.549807694691E+02 energy without entropy= -0.535516961279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9508104E-04 (-0.4571545E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9018723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.9238 1.0911 0.5308 0.5308 0.3113 0.3113 0.2214 0.1405 0.1237 0.0832
0.0832 0.0691 0.0610 0.0131 0.0138 0.0541 0.0511 0.0208 0.0227 0.0408
0.0408 0.0388 0.0283 0.0319 0.0338
free energy = -0.549806743881E+02 energy without entropy= -0.535514995867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1024713E-03 (-0.2561965E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9019762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2477
1.9268 1.0499 0.6709 0.6709 0.3247 0.3247 0.3046 0.2519 0.1303 0.1214
0.0803 0.0708 0.0643 0.0591 0.0131 0.0138 0.0537 0.0510 0.0208 0.0227
0.0408 0.0408 0.0283 0.0388 0.0319 0.0338
free energy = -0.549805719168E+02 energy without entropy= -0.535509380699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1875781E-03 (-0.1394356E-03)
number of electron 88.0000001 magnetization
augmentation part 1.9099171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2461
1.9315 1.0205 0.7298 0.7298 0.3303 0.3303 0.3053 0.2598 0.1279 0.1230
0.0909 0.0846 0.0666 0.0666 0.0131 0.0138 0.0575 0.0537 0.0510 0.0208
0.0227 0.0408 0.0408 0.0283 0.0388 0.0319 0.0338
free energy = -0.549807594949E+02 energy without entropy= -0.535572043813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5139920E-04 (-0.5037117E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9097669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2614
1.9884 0.9314 0.9314 0.8990 0.3713 0.3713 0.3093 0.3093 0.2263 0.1315
0.1214 0.0813 0.0683 0.0683 0.0629 0.0131 0.0138 0.0208 0.0227 0.0574
0.0536 0.0510 0.0408 0.0408 0.0283 0.0388 0.0319 0.0338
free energy = -0.549807080957E+02 energy without entropy= -0.535583157387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2122834E-03 (-0.7252102E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9106948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2699
2.0753 1.1453 1.1453 0.7184 0.4125 0.4125 0.3185 0.3185 0.2330 0.1309
0.1220 0.0813 0.0754 0.0673 0.0673 0.0131 0.0138 0.0208 0.0227 0.0588
0.0551 0.0537 0.0510 0.0283 0.0408 0.0408 0.0388 0.0319 0.0338
free energy = -0.549809203791E+02 energy without entropy= -0.535581019416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6433943E-04 (-0.4594556E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9097431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2742
2.1216 1.1908 1.1908 0.6981 0.4361 0.4361 0.3212 0.3212 0.2461 0.2167
0.1305 0.1219 0.0823 0.0756 0.0698 0.0131 0.0138 0.0651 0.0208 0.0227
0.0584 0.0548 0.0510 0.0532 0.0408 0.0408 0.0283 0.0388 0.0319 0.0338
free energy = -0.549808560397E+02 energy without entropy= -0.535565083993E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 32) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1308887E-03 (-0.3831986E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9100709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
2.2269 1.6345 0.9174 0.6159 0.6159 0.3819 0.3819 0.3216 0.3216 0.2313
0.1304 0.1221 0.0834 0.0771 0.0131 0.0138 0.0703 0.0208 0.0227 0.0283
0.0408 0.0408 0.0319 0.0388 0.0338 0.0645 0.0613 0.0576 0.0509 0.0536
0.0525
free energy = -0.549809869284E+02 energy without entropy= -0.535564025346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 33) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1367147E-05 (-0.2714987E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9090720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2950
2.3356 1.7192 0.8301 0.6886 0.6886 0.4788 0.3645 0.3645 0.3173 0.3173
0.2316 0.1307 0.1221 0.0821 0.0763 0.0131 0.0138 0.0208 0.0227 0.0692
0.0658 0.0283 0.0408 0.0408 0.0388 0.0319 0.0338 0.0594 0.0575 0.0510
0.0538 0.0523
free energy = -0.549809882955E+02 energy without entropy= -0.535566357977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 34) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9270477E-04 (-0.1459871E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9076789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3078
2.5141 1.8085 0.8550 0.8550 0.8004 0.5078 0.3852 0.3852 0.3190 0.3190
0.2317 0.1306 0.1220 0.0819 0.0131 0.0138 0.0208 0.0227 0.0757 0.0706
0.0706 0.0652 0.0283 0.0408 0.0408 0.0388 0.0319 0.0338 0.0594 0.0574
0.0510 0.0538 0.0522
free energy = -0.549810810003E+02 energy without entropy= -0.535540450727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 35) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4510766E-04 (-0.2381509E-04)
number of electron 88.0000001 magnetization
augmentation part 1.9093795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
2.5404 1.8014 0.8853 0.8853 0.8034 0.4966 0.3908 0.3908 0.3188 0.3188
0.2320 0.1307 0.1220 0.1065 0.0825 0.0766 0.0131 0.0138 0.0696 0.0208
0.0227 0.0654 0.0283 0.0408 0.0408 0.0319 0.0388 0.0338 0.0597 0.0574
0.0537 0.0510 0.0525 0.0484
free energy = -0.549811261080E+02 energy without entropy= -0.535570526258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 36) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1575838E-04 (-0.8380190E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9083513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3131
2.5101 1.7287 0.9805 0.9805 0.8657 0.5329 0.5329 0.3617 0.3617 0.3214
0.3214 0.2310 0.1306 0.1221 0.0824 0.0131 0.0138 0.0769 0.0748 0.0208
0.0227 0.0693 0.0657 0.0283 0.0408 0.0408 0.0388 0.0319 0.0338 0.0596
0.0575 0.0537 0.0509 0.0525 0.0497
free energy = -0.549811418664E+02 energy without entropy= -0.535558814253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 37) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6569070E-04 (-0.7304985E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9086023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
2.4831 1.6775 1.0381 1.0381 0.9108 0.5766 0.5766 0.3643 0.3643 0.3212
0.3212 0.2311 0.1306 0.1221 0.0831 0.0131 0.0138 0.0788 0.0753 0.0208
0.0227 0.0283 0.0319 0.0408 0.0408 0.0338 0.0388 0.0681 0.0671 0.0604
0.0604 0.0570 0.0510 0.0539 0.0524 0.0483
free energy = -0.549812075571E+02 energy without entropy= -0.535558365577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 38) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1511278E-04 (-0.5855520E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9087314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3355
2.3910 2.0097 1.1094 1.1094 1.0713 0.7360 0.5451 0.5451 0.3666 0.3666
0.3212 0.3212 0.2312 0.1306 0.1221 0.0820 0.0793 0.0764 0.0131 0.0138
0.0695 0.0208 0.0227 0.0656 0.0283 0.0408 0.0408 0.0319 0.0388 0.0338
0.0597 0.0575 0.0561 0.0537 0.0510 0.0524 0.0486
free energy = -0.549812226698E+02 energy without entropy= -0.535556265791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 39) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.8880523E-04 (-0.5307337E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9084647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
3.0376 2.2878 1.2202 1.2202 0.9043 0.9043 0.5402 0.5402 0.3724 0.3724
0.3626 0.3205 0.3205 0.2312 0.1306 0.1221 0.0821 0.0790 0.0764 0.0131
0.0138 0.0694 0.0208 0.0227 0.0656 0.0283 0.0408 0.0408 0.0319 0.0338
0.0388 0.0597 0.0575 0.0558 0.0538 0.0510 0.0524 0.0486
free energy = -0.549813114751E+02 energy without entropy= -0.535553455923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 40) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4673529E-04 (-0.2114678E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9088614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
3.2113 2.3665 1.2450 1.2450 0.9416 0.9416 0.5587 0.5587 0.5285 0.3717
0.3717 0.3207 0.3207 0.3530 0.2312 0.1306 0.1221 0.0821 0.0790 0.0764
0.0131 0.0138 0.0208 0.0227 0.0695 0.0656 0.0283 0.0319 0.0408 0.0408
0.0338 0.0388 0.0597 0.0575 0.0558 0.0538 0.0510 0.0524 0.0486
free energy = -0.549813582104E+02 energy without entropy= -0.535555074773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 41) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3056572E-04 (-0.1531856E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9093265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4108
3.4907 2.4746 1.2016 1.2016 1.1762 1.1762 0.7132 0.7132 0.5260 0.5260
0.3697 0.3697 0.3209 0.3209 0.3294 0.2312 0.1306 0.1221 0.0821 0.0790
0.0764 0.0131 0.0138 0.0208 0.0227 0.0695 0.0656 0.0283 0.0319 0.0408
0.0408 0.0338 0.0388 0.0597 0.0575 0.0558 0.0538 0.0510 0.0524 0.0486
free energy = -0.549813887761E+02 energy without entropy= -0.535558581934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 42) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4053506E-04 (-0.1434743E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9091264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4299
3.7068 2.5082 1.5677 1.2486 1.1552 1.1552 0.7892 0.7892 0.5411 0.5411
0.3972 0.3695 0.3695 0.3208 0.3208 0.3273 0.2312 0.1306 0.1221 0.0821
0.0790 0.0764 0.0131 0.0138 0.0208 0.0227 0.0695 0.0656 0.0283 0.0319
0.0408 0.0408 0.0338 0.0388 0.0597 0.0575 0.0558 0.0538 0.0510 0.0524
0.0486
free energy = -0.549814293111E+02 energy without entropy= -0.535558021319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1883441E-04 (-0.1170883E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9089878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4589
4.1298 2.7052 1.8245 1.1727 1.1727 1.1696 0.8401 0.8401 0.6448 0.5853
0.5853 0.3703 0.3703 0.3208 0.3208 0.3787 0.3214 0.2312 0.1306 0.1221
0.0821 0.0790 0.0764 0.0131 0.0138 0.0208 0.0227 0.0695 0.0656 0.0283
0.0319 0.0408 0.0408 0.0338 0.0388 0.0597 0.0575 0.0558 0.0538 0.0510
0.0524 0.0486
free energy = -0.549814481455E+02 energy without entropy= -0.535557355198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 44) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1652099E-04 (-0.1108273E-05)
number of electron 88.0000001 magnetization
augmentation part 1.9091956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4811
4.7208 2.7398 1.8390 1.2420 1.2420 1.0229 1.0229 0.8314 0.8314 0.5606
0.5606 0.4928 0.3698 0.3698 0.3208 0.3208 0.3594 0.3211 0.2312 0.1306
0.1221 0.0821 0.0790 0.0764 0.0131 0.0138 0.0208 0.0227 0.0695 0.0656
0.0283 0.0319 0.0408 0.0408 0.0338 0.0388 0.0597 0.0575 0.0558 0.0538
0.0510 0.0524 0.0486
free energy = -0.549814646665E+02 energy without entropy= -0.535558887485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 45) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7294313E-05 (-0.9343729E-06)
number of electron 88.0000001 magnetization
augmentation part 1.9091956 magnetization
free energy = -0.549814719609E+02 energy without entropy= -0.535558017291E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -96.9890 2 -94.5205 3 -62.7434 4 -62.0267 5 -62.8330
6 -61.9843 7 -61.9291 8 -61.9613 9 -62.0058 10 -60.2540
11 -79.9251 12 -79.9823 13 -79.7980 14 -79.8957 15 -43.2847
16 -41.7321 17 -41.4228 18 -41.3725 19 -43.0113 20 -41.6260
21 -41.5186 22 -43.0864 23 -42.9324 24 -41.6879 25 -43.3182
26 -43.1642 27 -47.7984 28 -41.5625 29 -41.3770 30 -41.6979
31 -41.4300 32 -41.4871 33 -41.3938 34 -41.4975 35 -41.5236
36 -47.1807 37 -47.4073 38 -43.3057
E-fermi : -5.7158 XC(G=0): -2.0912 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6075 2.00000
2 -20.5884 2.00000
3 -20.5787 2.00000
4 -20.5490 2.00000
5 -17.6059 2.00000
6 -16.2886 2.00000
7 -16.2808 2.00000
8 -16.2681 2.00000
9 -16.1685 2.00000
10 -16.1230 2.00000
11 -15.3156 2.00000
12 -14.6816 2.00000
13 -14.1758 2.00000
14 -12.6428 2.00000
15 -11.2752 2.00000
16 -9.3273 2.00000
17 -8.0269 2.00000
18 -7.9924 2.00000
19 -7.9891 2.00000
20 -7.9828 2.00000
21 -7.9804 2.00000
22 -6.1369 2.01121
23 -6.0261 2.05065
24 -6.0103 2.05776
25 -5.9258 2.05908
26 -5.8312 1.81847
27 -5.8216 1.77091
28 -5.8104 1.70975
29 -5.8012 1.65428
30 -5.7984 1.63727
31 -5.7966 1.62538
32 -5.7918 1.59452
33 -5.7874 1.56474
34 -5.7791 1.50676
35 -5.7741 1.47030
36 -5.7694 1.43594
37 -5.7663 1.41205
38 -5.7636 1.39135
39 -5.7564 1.33536
40 -5.7521 1.30091
41 -5.7455 1.24815
42 -5.7328 1.14250
43 -5.7293 1.11398
44 -5.7201 1.03582
45 -5.7112 0.96043
46 -5.7080 0.93363
47 -5.6937 0.81413
48 -5.6855 0.74627
49 -5.6821 0.71889
50 -5.6784 0.68885
51 -5.6679 0.60715
52 -5.6588 0.53832
53 -5.6542 0.50467
54 -5.6526 0.49326
55 -5.6475 0.45735
56 -5.6424 0.42258
57 -5.6373 0.38841
58 -5.6345 0.37080
59 -5.6257 0.31606
60 -5.6228 0.29942
61 -5.6136 0.24735
62 -5.6023 0.18990
63 -5.5981 0.17039
64 -5.5842 0.11121
65 -5.5664 0.04953
66 -5.5575 0.02426
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.974 27.877 0.000 0.000 -0.000 0.001 0.000 -0.000
27.877 38.912 0.000 0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 4.396 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
-0.000 -0.000 0.000 -0.000 4.395 0.001 -0.000 8.203
0.001 0.001 8.205 0.001 0.001 15.321 0.001 0.002
0.000 0.000 0.001 8.206 -0.000 0.001 15.323 -0.001
-0.000 -0.000 0.001 -0.000 8.203 0.002 -0.001 15.318
total augmentation occupancy for first ion, spin component: 1
1.527 0.185 -0.025 0.006 0.014 0.004 0.001 -0.002
0.185 0.024 0.008 -0.008 -0.007 0.001 -0.000 -0.001
-0.025 0.008 0.473 -0.018 -0.030 0.028 -0.001 -0.001
0.006 -0.008 -0.018 0.437 0.014 -0.001 0.027 -0.000
0.014 -0.007 -0.030 0.014 0.532 -0.001 -0.000 0.031
0.004 0.001 0.028 -0.001 -0.001 0.002 -0.000 -0.000
0.001 -0.000 -0.001 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -226.47022 -258.17702 -97.83204 -87.87989 -41.16143 -79.94830
Hartree 740.41926 732.27835 800.77851 -55.56623 -18.36922 -64.29052
E(xc) -296.26513 -296.49838 -295.86290 -0.43057 -0.04290 0.06132
Local -1389.60083 -1340.45712 -1582.26988 144.73572 63.13244 138.54388
n-local -20.22233 -15.25604 -20.37811 3.60810 -0.89871 -4.59986
augment 11.54379 11.61931 11.44460 -0.00122 0.14510 0.25445
Kinetic 1161.83856 1147.42958 1166.51469 -3.80220 -2.27797 10.35935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8506033 -13.1550048 -11.6988328 0.6637135 0.5273262 0.3803185
in kB -4.1593829 -4.2579092 -3.7865868 0.2148256 0.1706808 0.1230985
external PRESSURE = -4.0679596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.209E+01 -.363E+00 0.796E+01 -.208E+01 0.200E+00 -.805E+01 -.123E-01 0.229E+00 0.144E+00 -.507E-03 -.465E-03 -.103E-02
-.240E+02 -.161E+02 0.727E+02 0.218E+02 0.140E+02 -.681E+02 0.202E+01 0.224E+01 -.391E+01 0.185E-02 0.355E-03 -.186E-02
-.696E+01 0.286E+02 0.875E+00 0.747E+01 -.309E+02 -.675E+00 -.698E+00 0.274E+01 -.223E+00 0.375E-03 -.504E-03 -.501E-03
0.180E+02 -.180E+02 0.118E+02 -.282E+02 0.311E+02 -.176E+02 0.102E+02 -.131E+02 0.584E+01 -.198E-03 0.489E-04 -.435E-03
0.361E-01 -.669E+01 0.977E+01 -.411E+00 0.678E+01 -.102E+02 0.592E+00 -.157E+00 0.768E+00 -.131E-02 0.433E-04 -.625E-03
0.153E+02 0.411E+01 0.152E+02 -.216E+02 -.662E+01 -.307E+02 0.640E+01 0.251E+01 0.156E+02 -.238E-02 0.154E-02 -.134E-02
0.149E+02 -.177E+02 0.188E+02 -.264E+02 0.264E+02 -.288E+02 0.114E+02 -.863E+01 0.988E+01 0.481E-03 -.226E-03 -.576E-04
0.478E+01 0.771E+01 0.244E+02 -.487E+01 -.153E+02 -.392E+02 0.796E-01 0.784E+01 0.153E+02 -.204E-03 0.536E-03 0.101E-03
-.201E+02 0.615E+01 -.116E+01 0.352E+02 -.889E+01 -.766E+01 -.151E+02 0.278E+01 0.886E+01 0.135E-02 -.883E-03 0.539E-04
0.245E+02 0.228E+02 -.522E+02 -.269E+02 -.252E+02 0.576E+02 0.274E+01 0.265E+01 -.601E+01 0.141E-03 0.425E-04 0.168E-02
-.153E+02 -.311E+01 0.770E+01 0.160E+02 0.249E+01 -.759E+01 -.888E+00 0.730E+00 -.920E-02 0.374E-03 -.379E-03 -.131E-03
-.882E+01 0.293E+02 -.129E+02 0.917E+01 -.297E+02 0.129E+02 -.419E+00 0.679E+00 -.545E-01 0.893E-03 0.100E-03 -.159E-02
0.456E+01 -.446E+01 0.125E+01 -.563E+01 0.527E+01 -.203E+00 0.121E+01 -.929E+00 -.122E+01 -.959E-04 -.507E-03 0.441E-03
0.714E+00 -.169E+02 -.170E+02 -.778E+00 0.170E+02 0.165E+02 0.840E-01 0.145E-01 0.517E+00 -.455E-03 0.189E-02 0.248E-02
0.318E+02 -.460E+01 -.213E+02 -.361E+02 0.539E+01 0.238E+02 0.439E+01 -.827E+00 -.259E+01 0.810E-04 -.135E-03 0.212E-03
-.144E+01 -.236E+01 -.709E+00 0.140E+01 0.228E+01 0.733E+00 0.389E-02 0.225E-01 -.451E-02 0.268E-03 0.160E-03 0.133E-03
0.188E+01 0.233E+01 -.587E+00 -.194E+01 -.235E+01 0.591E+00 0.589E-02 0.685E-02 0.241E-01 -.308E-03 -.194E-03 0.197E-03
0.267E+01 -.123E+01 -.297E+01 -.265E+01 0.111E+01 0.285E+01 0.192E-01 -.544E-02 -.340E-01 -.454E-03 -.291E-03 -.355E-03
0.174E+02 -.150E+02 -.292E+01 -.200E+02 0.172E+02 0.384E+01 0.311E+01 -.281E+01 -.103E+01 -.223E-03 -.645E-03 -.361E-03
0.290E-01 -.567E+01 -.363E+01 0.815E-01 0.541E+01 0.355E+01 -.925E-01 0.841E-01 -.785E-01 0.702E-03 -.590E-03 -.309E-03
-.118E+01 -.410E+01 -.248E+01 0.118E+01 0.406E+01 0.248E+01 -.255E-01 0.913E-02 -.174E-01 0.197E-03 -.144E-03 -.157E-03
0.115E+01 -.173E+02 -.319E+02 -.110E+01 0.193E+02 0.359E+02 -.813E-01 -.228E+01 -.444E+01 -.166E-04 0.246E-03 0.107E-03
-.112E+02 0.104E+01 0.697E+01 0.139E+02 -.327E+01 -.784E+01 -.308E+01 0.238E+01 0.100E+01 0.218E-04 -.536E-03 -.288E-03
0.682E+01 0.178E+01 -.128E+01 -.658E+01 -.176E+01 0.127E+01 -.311E-01 -.111E-01 -.203E-01 -.118E-02 -.129E-03 0.148E-03
-.249E+02 0.181E+02 -.218E+02 0.285E+02 -.208E+02 0.249E+02 -.339E+01 0.274E+01 -.309E+01 0.632E-04 -.672E-04 -.589E-04
-.130E+02 -.504E+01 -.370E+02 0.150E+02 0.568E+01 0.416E+02 -.201E+01 -.584E+00 -.483E+01 -.669E-03 0.266E-03 -.242E-03
0.139E+02 0.437E+01 0.152E+02 -.167E+02 -.505E+01 -.169E+02 0.369E+01 0.976E+00 0.208E+01 0.130E-02 -.384E-03 -.370E-03
0.906E+00 -.446E-03 0.206E+01 -.887E+00 -.492E-01 -.202E+01 -.266E-03 -.320E-02 0.828E-02 -.494E-05 -.254E-06 0.356E-04
0.174E+01 -.764E+00 0.206E+01 -.171E+01 0.778E+00 -.205E+01 0.183E-02 0.138E-01 0.143E-01 0.760E-04 0.487E-04 0.149E-03
-.152E+01 -.420E+01 -.201E+01 0.139E+01 0.379E+01 0.184E+01 0.103E-01 -.490E-01 -.665E-01 0.809E-05 0.186E-03 0.235E-03
0.288E+01 0.160E-01 -.791E+00 -.279E+01 0.414E-01 0.780E+00 0.325E-01 0.163E-01 -.147E-01 -.151E-03 -.400E-04 0.266E-04
-.401E+01 -.529E+00 0.301E+01 0.394E+01 0.380E+00 -.282E+01 -.225E-01 -.115E-01 0.196E-01 -.778E-03 0.444E-03 -.383E-03
-.464E-01 0.603E+00 0.299E+01 0.977E-01 -.599E+00 -.298E+01 -.633E-02 0.110E-01 0.240E-01 -.807E-04 -.229E-03 0.287E-03
0.162E+01 -.267E+01 -.976E+00 -.162E+01 0.266E+01 0.975E+00 -.158E-02 -.443E-02 -.737E-02 -.324E-03 0.562E-04 0.112E-03
-.244E+01 -.332E+01 0.165E+01 0.228E+01 0.346E+01 -.180E+01 -.154E-01 0.194E-02 -.570E-01 0.179E-04 0.409E-03 -.312E-03
-.283E+01 -.351E+01 -.191E+02 0.275E+01 0.366E+01 0.219E+02 -.881E-01 -.328E+00 -.302E+01 0.130E-02 -.350E-03 -.239E-03
-.215E+02 -.519E+01 0.118E+02 0.241E+02 0.559E+01 -.128E+02 -.343E+01 -.585E+00 0.983E+00 0.973E-03 -.307E-03 -.196E-03
-.215E+02 0.297E+02 -.121E+02 0.246E+02 -.337E+02 0.139E+02 -.305E+01 0.396E+01 -.181E+01 -.237E-03 0.191E-03 -.168E-03
-----------------------------------------------------------------------------------------------
-.135E+02 -.232E+01 -.285E+02 0.533E-13 -.213E-13 -.622E-13 0.135E+02 0.233E+01 0.285E+02 0.893E-03 -.445E-03 -.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.004988 0.064789 0.055582
20.45903 3.11161 6.79133 -0.155319 0.147751 0.737159
8.57713 2.27077 10.77678 -0.193196 0.431556 -0.023274
21.92072 7.82701 1.23346 -0.021731 0.052168 -0.022908
3.16114 15.16212 7.74083 0.215445 -0.066481 0.291941
3.30626 11.96728 10.42260 0.023252 0.010115 0.060064
15.07179 11.70248 9.26171 -0.108346 0.031842 -0.116152
0.63005 9.76708 5.69005 -0.018511 0.210771 0.514710
11.65154 4.83645 3.10464 -0.059984 0.035841 0.040003
19.80013 2.63694 8.37412 0.310828 0.330585 -0.550007
16.89286 5.07543 12.21534 -0.197297 0.108296 0.096915
14.77487 2.47195 0.47387 -0.067651 0.268754 -0.055320
8.69342 7.98359 13.07711 0.145387 -0.120806 -0.172097
8.19997 10.32666 17.17996 0.019505 0.038533 0.035952
10.67868 5.01986 3.68226 0.074758 -0.033551 -0.080057
10.02820 13.94956 1.06548 -0.032160 -0.063421 0.019628
6.07006 3.79518 2.14294 -0.054221 -0.018248 0.028638
3.96670 2.73832 10.92530 0.034355 -0.120087 -0.157696
7.75105 4.63021 10.79459 0.462947 -0.555438 -0.107718
14.30399 5.78585 14.65723 0.018425 -0.175706 -0.153787
16.70875 9.51337 14.69281 -0.023175 -0.030346 -0.010389
0.64975 10.29849 6.72222 -0.030366 -0.243812 -0.497737
8.33342 4.11092 10.61108 -0.358285 0.143800 0.130188
5.06707 7.63835 13.61144 0.211265 0.016275 -0.035302
15.79152 11.12106 9.91973 0.140569 0.004522 0.050254
3.74304 12.09862 11.47194 -0.063522 0.055749 -0.171503
11.97672 7.14772 11.75947 0.897659 0.294471 0.410071
15.08303 15.09893 6.73844 0.018330 -0.053051 0.047196
17.91359 8.91597 6.54440 0.022442 0.027984 0.030346
-0.91850 6.29016 8.72084 -0.122015 -0.466111 -0.233982
0.30397 9.56166 12.00026 0.123336 0.073428 -0.026176
6.69624 13.65273 8.49436 -0.090671 -0.160476 0.211428
2.32484 2.15391 3.49436 0.044630 0.014747 0.033629
2.25814 12.67455 0.65222 -0.004669 -0.009201 -0.008207
8.22384 11.38185 10.52695 -0.172422 0.141752 -0.211856
12.24412 7.29061 12.66734 -0.170327 -0.181241 -0.153411
12.86684 7.32748 11.69897 -0.832812 -0.186898 0.008543
0.57491 6.97928 1.62185 0.018537 -0.018856 -0.014669
-----------------------------------------------------------------------------------
total drift: 0.010163 0.009243 -0.003053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.9814719609 eV
energy without entropy= -53.5558017291 energy(sigma->0) = -54.50624855
d Force =-0.7684538E-01[-0.965E-01,-0.572E-01] d Energy =-0.7414885E-01-0.270E-02
d Force = 0.3449117E+01[ 0.384E+01, 0.305E+01] d Ewald = 0.3460260E+01-0.111E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.271E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 95.7091
eigenvalue spectrum of G is996.9831158.3834 91.1088 91.1088 27.5125 27.5125 12.5797 12.5797 6.5547 4.7724
4.7724 0.5475 0.5575 0.3318 0.3318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.9439885E+00 (-0.3634615E+02)
number of electron 87.9999990 magnetization
augmentation part 1.8493618 magnetization
free energy = -0.540374761684E+02 energy without entropy= -0.526858863672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1474648E+02 (-0.4585664E+01)
number of electron 87.9999980 magnetization
augmentation part 2.5616645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0702
0.0702
free energy = -0.687839605845E+02 energy without entropy= -0.687584864759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1146119E+02 (-0.9185702E+00)
number of electron 88.0000048 magnetization
augmentation part 1.2014764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0598
0.0804 0.0392
free energy = -0.573227714594E+02 energy without entropy= -0.569962530125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8863398E+00 (-0.1295092E+01)
number of electron 87.9999966 magnetization
augmentation part 2.5499179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0947
0.1953 0.0576 0.0312
free energy = -0.564364316668E+02 energy without entropy= -0.557811582592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2724530E+00 (-0.1200342E+01)
number of electron 87.9999994 magnetization
augmentation part 1.3728035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1018
0.2846 0.0578 0.0367 0.0281
free energy = -0.567088846314E+02 energy without entropy= -0.557440715619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1173479E+01 (-0.3356759E+00)
number of electron 88.0000042 magnetization
augmentation part 1.2140113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1105
0.3755 0.0608 0.0608 0.0277 0.0277
free energy = -0.555354059901E+02 energy without entropy= -0.546942390924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3540749E+00 (-0.4425775E+00)
number of electron 87.9999936 magnetization
augmentation part 1.4624630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1014
0.3942 0.0683 0.0683 0.0291 0.0291 0.0192
free energy = -0.551813311056E+02 energy without entropy= -0.541199107456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5568160E+00 (-0.3623659E+00)
number of electron 87.9999967 magnetization
augmentation part 2.1720213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0882
0.3803 0.0686 0.0686 0.0311 0.0311 0.0189 0.0189
free energy = -0.546245151055E+02 energy without entropy= -0.536786489662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2896539E+00 (-0.1033023E+00)
number of electron 87.9999990 magnetization
augmentation part 1.5482314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0815
0.3715 0.0636 0.0636 0.0410 0.0410 0.0262 0.0262 0.0185
free energy = -0.543348611578E+02 energy without entropy= -0.529828862596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2144218E-01 (-0.7050934E-01)
number of electron 87.9999978 magnetization
augmentation part 1.9206460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0836
0.3642 0.0853 0.0853 0.0612 0.0612 0.0281 0.0281 0.0195 0.0195
free energy = -0.543563033399E+02 energy without entropy= -0.531147172705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2121627E-02 (-0.3001624E-01)
number of electron 87.9999980 magnetization
augmentation part 1.7894532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0947
0.3725 0.1613 0.1613 0.0635 0.0635 0.0290 0.0290 0.0238 0.0238 0.0192
free energy = -0.543584249665E+02 energy without entropy= -0.530149282263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1807914E+00 (-0.6928809E-01)
number of electron 87.9999999 magnetization
augmentation part 2.0636125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1171
0.3928 0.2857 0.2857 0.0862 0.0565 0.0565 0.0275 0.0275 0.0277 0.0227
0.0190
free energy = -0.545392163562E+02 energy without entropy= -0.532649640890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6887632E+00 (-0.5402883E+00)
number of electron 88.0000005 magnetization
augmentation part 1.8278811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.4157 0.2762 0.2762 0.2326 0.0626 0.0626 0.0424 0.0283 0.0283 0.0239
0.0239 0.0190
free energy = -0.552279795369E+02 energy without entropy= -0.541273024546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6644660E-01 (-0.6219515E+00)
number of electron 87.9999997 magnetization
augmentation part 2.1327659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1348
0.4551 0.4551 0.2404 0.2404 0.0814 0.0596 0.0596 0.0379 0.0284 0.0284
0.0237 0.0237 0.0190
free energy = -0.552944261412E+02 energy without entropy= -0.541352174927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 15) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5541704E-01 (-0.2908879E+00)
number of electron 87.9999988 magnetization
augmentation part 1.6673716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1331
0.4909 0.4909 0.2380 0.2380 0.0886 0.0608 0.0608 0.0410 0.0288 0.0288
0.0302 0.0240 0.0240 0.0190
free energy = -0.552390090977E+02 energy without entropy= -0.541790073540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2550338E+00 (-0.2289464E+00)
number of electron 87.9999997 magnetization
augmentation part 2.3000055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1363
0.5488 0.5488 0.2315 0.2315 0.1109 0.0638 0.0638 0.0535 0.0383 0.0284
0.0284 0.0190 0.0237 0.0237 0.0302
free energy = -0.549839752886E+02 energy without entropy= -0.538727355220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7752938E-01 (-0.1150289E+00)
number of electron 88.0000001 magnetization
augmentation part 2.0783801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1568
0.6984 0.6984 0.2384 0.2384 0.1889 0.0894 0.0604 0.0604 0.0472 0.0389
0.0285 0.0285 0.0190 0.0240 0.0240 0.0258
free energy = -0.549064459079E+02 energy without entropy= -0.537105638815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1295618E+00 (-0.9208360E-01)
number of electron 88.0000005 magnetization
augmentation part 1.9682985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1687
0.8183 0.8183 0.2478 0.2478 0.2219 0.0983 0.0629 0.0629 0.0609 0.0396
0.0396 0.0285 0.0285 0.0190 0.0239 0.0239 0.0263
free energy = -0.550360077292E+02 energy without entropy= -0.536649913541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6427093E-01 (-0.4782662E-01)
number of electron 88.0000014 magnetization
augmentation part 1.7623654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1741
0.8931 0.8931 0.2538 0.2538 0.2335 0.1139 0.0875 0.0618 0.0618 0.0508
0.0401 0.0401 0.0285 0.0285 0.0190 0.0239 0.0239 0.0259
free energy = -0.549717368040E+02 energy without entropy= -0.536377268546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3940457E-01 (-0.8560809E-01)
number of electron 88.0000019 magnetization
augmentation part 1.8347966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1824
0.9648 0.9648 0.2583 0.2583 0.2674 0.1966 0.0996 0.0652 0.0607 0.0607
0.0444 0.0379 0.0379 0.0285 0.0285 0.0190 0.0239 0.0239 0.0261
free energy = -0.549323322353E+02 energy without entropy= -0.535373277456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3036560E-01 (-0.5692154E-01)
number of electron 88.0000018 magnetization
augmentation part 1.8078803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
1.0410 1.0410 0.3552 0.2563 0.2563 0.2204 0.1034 0.0726 0.0612 0.0612
0.0570 0.0416 0.0381 0.0381 0.0285 0.0285 0.0190 0.0239 0.0239 0.0260
free energy = -0.549019666338E+02 energy without entropy= -0.535445511770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5997237E-01 (-0.2643513E-01)
number of electron 88.0000018 magnetization
augmentation part 1.8882864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1959
1.1033 1.1033 0.4006 0.2527 0.2527 0.1961 0.1961 0.0992 0.0625 0.0625
0.0596 0.0596 0.0405 0.0381 0.0381 0.0285 0.0285 0.0190 0.0239 0.0239
0.0260
free energy = -0.548419942673E+02 energy without entropy= -0.534379383861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1654607E-03 (-0.1178630E-01)
number of electron 88.0000012 magnetization
augmentation part 1.9943568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
1.1466 1.1466 0.3868 0.2508 0.2508 0.2304 0.2304 0.0989 0.0718 0.0718
0.0595 0.0595 0.0542 0.0410 0.0380 0.0380 0.0285 0.0285 0.0190 0.0239
0.0239 0.0260
free energy = -0.548418288066E+02 energy without entropy= -0.534733240243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5172175E-02 (-0.1020302E-01)
number of electron 88.0000010 magnetization
augmentation part 2.0049894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
1.2094 1.2094 0.3993 0.2495 0.2495 0.2768 0.2768 0.1134 0.1134 0.0696
0.0606 0.0606 0.0569 0.0476 0.0398 0.0383 0.0383 0.0285 0.0285 0.0190
0.0239 0.0239 0.0260
free energy = -0.548470009812E+02 energy without entropy= -0.534647665267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4732065E-02 (-0.1034232E-01)
number of electron 88.0000007 magnetization
augmentation part 2.0486500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2162
1.3011 1.3011 0.4391 0.4391 0.3057 0.2505 0.2505 0.1729 0.1057 0.0764
0.0612 0.0612 0.0614 0.0580 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260
0.0416 0.0380 0.0380 0.0376
free energy = -0.548517330461E+02 energy without entropy= -0.534947692242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2694711E-02 (-0.8942904E-02)
number of electron 88.0000005 magnetization
augmentation part 2.0535532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2225
1.3323 1.3323 0.5276 0.5276 0.3210 0.2512 0.2512 0.1954 0.1147 0.0970
0.0657 0.0657 0.0603 0.0603 0.0547 0.0190 0.0285 0.0285 0.0239 0.0239
0.0260 0.0418 0.0381 0.0381 0.0374
free energy = -0.548544277569E+02 energy without entropy= -0.534907634593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7321671E-02 (-0.8370480E-02)
number of electron 88.0000003 magnetization
augmentation part 2.0343571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.5873 1.0886 0.5879 0.5879 0.3351 0.2515 0.2515 0.2049 0.1402 0.0984
0.0712 0.0712 0.0606 0.0606 0.0586 0.0541 0.0190 0.0285 0.0285 0.0239
0.0239 0.0260 0.0416 0.0380 0.0380 0.0373
free energy = -0.548617494281E+02 energy without entropy= -0.534973240428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9844378E-03 (-0.4985315E-02)
number of electron 88.0000002 magnetization
augmentation part 2.0042177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2266
1.6502 1.0347 0.6318 0.6318 0.3546 0.2515 0.2515 0.2081 0.2081 0.1094
0.1094 0.0711 0.0674 0.0606 0.0606 0.0586 0.0529 0.0190 0.0285 0.0285
0.0239 0.0239 0.0260 0.0417 0.0380 0.0380 0.0374
free energy = -0.548627338659E+02 energy without entropy= -0.534773085357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9541842E-02 (-0.2634603E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9890525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.6388 1.0530 0.6536 0.6536 0.3618 0.2514 0.2514 0.2211 0.2211 0.1153
0.1153 0.0807 0.0667 0.0667 0.0603 0.0603 0.0547 0.0534 0.0190 0.0285
0.0285 0.0239 0.0239 0.0260 0.0416 0.0380 0.0380 0.0374
free energy = -0.548722757079E+02 energy without entropy= -0.534720581516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1907375E-02 (-0.1177569E-02)
number of electron 88.0000001 magnetization
augmentation part 1.9775956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2415
1.7003 1.0234 0.7320 0.7320 0.4457 0.3517 0.3517 0.2510 0.2510 0.1967
0.1221 0.1026 0.0762 0.0665 0.0665 0.0605 0.0605 0.0562 0.0530 0.0190
0.0285 0.0285 0.0239 0.0239 0.0260 0.0416 0.0380 0.0380 0.0374
free energy = -0.548741830828E+02 energy without entropy= -0.534716913106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8672121E-02 (-0.4671796E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9540344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.8790 0.9205 0.9205 0.7964 0.7964 0.3343 0.3343 0.2511 0.2511 0.2003
0.1232 0.1029 0.0783 0.0675 0.0675 0.0604 0.0604 0.0190 0.0285 0.0285
0.0239 0.0239 0.0260 0.0551 0.0551 0.0515 0.0416 0.0380 0.0380 0.0374
free energy = -0.548828552042E+02 energy without entropy= -0.534887372642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8557583E-02 (-0.5346839E-02)
number of electron 87.9999990 magnetization
augmentation part 1.9289785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
1.9103 0.9875 0.9875 0.8454 0.8454 0.3622 0.3179 0.2512 0.2512 0.2115
0.1702 0.1198 0.1028 0.0766 0.0671 0.0671 0.0605 0.0605 0.0572 0.0531
0.0525 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0416 0.0380 0.0380
0.0374
free energy = -0.548742976213E+02 energy without entropy= -0.534822171822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1729268E-01 (-0.2311397E-02)
number of electron 87.9999986 magnetization
augmentation part 1.9096883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2609
1.9158 1.0213 1.0213 0.8589 0.8589 0.3854 0.2960 0.2512 0.2512 0.2297
0.1823 0.1199 0.1025 0.0762 0.0698 0.0606 0.0606 0.0623 0.0623 0.0190
0.0285 0.0285 0.0239 0.0239 0.0260 0.0536 0.0536 0.0416 0.0380 0.0380
0.0374 0.0490
free energy = -0.548570049444E+02 energy without entropy= -0.534639423379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1023401E-01 (-0.1212727E-02)
number of electron 87.9999986 magnetization
augmentation part 1.8973236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.9951 1.1003 1.1003 0.8357 0.8357 0.3295 0.3295 0.2512 0.2512 0.2633
0.2633 0.2035 0.1220 0.1033 0.0772 0.0673 0.0673 0.0605 0.0605 0.0190
0.0285 0.0285 0.0239 0.0239 0.0260 0.0380 0.0380 0.0374 0.0416 0.0561
0.0561 0.0525 0.0514
free energy = -0.548467709375E+02 energy without entropy= -0.534473287755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5239188E-02 (-0.1014643E-02)
number of electron 87.9999988 magnetization
augmentation part 1.8956150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2676
2.0302 1.0972 1.0972 0.8487 0.8487 0.3242 0.3242 0.3063 0.3063 0.2512
0.2512 0.2066 0.1325 0.1188 0.1026 0.0772 0.0671 0.0671 0.0605 0.0605
0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0380 0.0380 0.0416 0.0374
0.0573 0.0545 0.0532 0.0507
free energy = -0.548415317499E+02 energy without entropy= -0.534304424931E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 36) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1241115E-01 (-0.5821736E-03)
number of electron 87.9999989 magnetization
augmentation part 1.8909440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
2.1079 1.1680 1.1680 1.0013 0.6901 0.5756 0.5756 0.3759 0.2512 0.2512
0.2751 0.2751 0.1957 0.1215 0.1031 0.0772 0.0672 0.0672 0.0605 0.0605
0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0380 0.0380 0.0374 0.0416
0.0581 0.0551 0.0551 0.0526 0.0508
free energy = -0.548539428977E+02 energy without entropy= -0.534369355685E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3573226E-02 (-0.9293977E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8792386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
2.1906 1.4062 1.4062 0.8988 0.8988 0.5846 0.5846 0.3564 0.3564 0.2512
0.2512 0.2664 0.2664 0.1977 0.1215 0.1031 0.0772 0.0672 0.0672 0.0605
0.0605 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0380 0.0380 0.0374
0.0416 0.0571 0.0565 0.0542 0.0529 0.0507
free energy = -0.548575161237E+02 energy without entropy= -0.534274659894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1325464E-01 (-0.3542405E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8998945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3088
2.2431 1.4700 1.4700 0.9191 0.9191 0.5964 0.5964 0.3792 0.3792 0.2512
0.2512 0.2703 0.2703 0.1976 0.1215 0.1031 0.0802 0.0772 0.0672 0.0672
0.0605 0.0605 0.0285 0.0285 0.0190 0.0239 0.0239 0.0260 0.0380 0.0380
0.0374 0.0416 0.0574 0.0562 0.0543 0.0528 0.0507
free energy = -0.548707707609E+02 energy without entropy= -0.534463342736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7782447E-02 (-0.1526191E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9064302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
2.3109 1.4777 1.4777 0.9395 0.9395 0.6679 0.6679 0.4094 0.4094 0.2512
0.2512 0.2793 0.2793 0.2109 0.1943 0.1215 0.1031 0.0772 0.0190 0.0285
0.0285 0.0239 0.0239 0.0260 0.0672 0.0672 0.0605 0.0605 0.0380 0.0380
0.0374 0.0416 0.0614 0.0572 0.0564 0.0543 0.0529 0.0507
free energy = -0.548785532084E+02 energy without entropy= -0.534551985926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2650385E-02 (-0.1035887E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9049523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
2.3584 1.4335 1.4335 0.9665 0.9665 0.7116 0.7116 0.4209 0.4209 0.3568
0.2512 0.2512 0.2572 0.2572 0.1962 0.1216 0.1242 0.1031 0.0772 0.0190
0.0239 0.0239 0.0285 0.0285 0.0260 0.0672 0.0672 0.0605 0.0605 0.0380
0.0380 0.0374 0.0416 0.0608 0.0573 0.0563 0.0543 0.0529 0.0507
free energy = -0.548812035935E+02 energy without entropy= -0.534560263306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1719402E-02 (-0.6498966E-04)
number of electron 87.9999994 magnetization
augmentation part 1.8955239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.4300 1.4625 1.4625 1.0950 1.0950 0.7277 0.7277 0.5006 0.5006 0.3505
0.3505 0.2512 0.2512 0.2658 0.2658 0.1971 0.1215 0.1164 0.1031 0.0772
0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0672 0.0672 0.0605 0.0605
0.0380 0.0380 0.0374 0.0416 0.0606 0.0573 0.0563 0.0543 0.0529 0.0507
free energy = -0.548829229960E+02 energy without entropy= -0.534545436782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 42) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1393338E-02 (-0.2383385E-04)
number of electron 87.9999994 magnetization
augmentation part 1.8959564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
2.4937 1.6237 1.6237 1.1258 1.1258 0.7952 0.7952 0.5295 0.5295 0.3969
0.3969 0.2512 0.2512 0.3246 0.2642 0.2642 0.1969 0.1215 0.1166 0.1031
0.0772 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0672 0.0672 0.0605
0.0605 0.0380 0.0380 0.0374 0.0416 0.0606 0.0573 0.0563 0.0543 0.0529
0.0507
free energy = -0.548843163343E+02 energy without entropy= -0.534550148777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1224165E-02 (-0.4662682E-04)
number of electron 87.9999995 magnetization
augmentation part 1.9046085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3632
2.4967 1.6928 1.6928 1.0837 1.0837 0.9412 0.9412 0.6457 0.5340 0.5340
0.3703 0.3703 0.2512 0.2512 0.3283 0.2643 0.2643 0.1970 0.1215 0.1166
0.1031 0.0772 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0672 0.0672
0.0605 0.0605 0.0380 0.0380 0.0374 0.0416 0.0606 0.0573 0.0563 0.0543
0.0529 0.0507
free energy = -0.548855404997E+02 energy without entropy= -0.534586426807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 44) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1087339E-02 (-0.2265177E-04)
number of electron 87.9999995 magnetization
augmentation part 1.9069428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
2.5834 1.7035 1.7035 1.3378 1.3378 0.9000 0.8581 0.8581 0.5478 0.5478
0.4020 0.4020 0.3792 0.2512 0.2512 0.3184 0.2644 0.2644 0.1970 0.1215
0.1166 0.1031 0.0772 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260 0.0672
0.0672 0.0605 0.0605 0.0380 0.0380 0.0374 0.0416 0.0606 0.0573 0.0563
0.0543 0.0529 0.0507
free energy = -0.548866278385E+02 energy without entropy= -0.534601260432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 45) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1095300E-03 (-0.1447311E-04)
number of electron 87.9999996 magnetization
augmentation part 1.9047336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
2.7265 1.6992 1.6992 1.4908 1.4908 0.9429 0.9429 0.6131 0.6131 0.5924
0.4633 0.4633 0.4681 0.2512 0.2512 0.3415 0.3415 0.2640 0.2640 0.1970
0.1215 0.1166 0.1031 0.0772 0.0190 0.0285 0.0285 0.0239 0.0239 0.0260
0.0672 0.0672 0.0605 0.0605 0.0380 0.0380 0.0374 0.0416 0.0606 0.0573
0.0563 0.0543 0.0529 0.0507
free energy = -0.548867373686E+02 energy without entropy= -0.534594113329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 46) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1567837E-03 (-0.7135374E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9063676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.9314 2.0487 1.2795 1.2795 0.7359 0.5961 0.5961 0.4438 0.4438 0.5996
0.4339 0.4339 0.3645 0.2939 0.2496 0.2138 0.1326 0.1326 0.1199 0.0999
0.0118 0.0166 0.0197 0.0197 0.0773 0.0224 0.0716 0.0306 0.0665 0.0358
0.0398 0.0398 0.0449 0.0608 0.0573 0.0558 0.0558 0.0494 0.0512 0.0527
free energy = -0.548868941523E+02 energy without entropy= -0.534604567374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 47) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2326967E-03 (-0.3703712E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9079825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3736
3.3168 2.1247 1.2517 1.2517 0.7479 0.7479 0.7158 0.4201 0.4201 0.5043
0.5043 0.4322 0.3661 0.3146 0.3146 0.2921 0.2456 0.1320 0.1229 0.1229
0.1011 0.0107 0.0164 0.0199 0.0199 0.0242 0.0734 0.0307 0.0690 0.0354
0.0397 0.0397 0.0421 0.0613 0.0613 0.0561 0.0561 0.0573 0.0524 0.0521
0.0506
free energy = -0.548871268490E+02 energy without entropy= -0.534618699637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 48) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1090989E-03 (-0.1702698E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9072444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
3.6428 2.2328 1.2371 1.2371 0.9141 0.9141 0.7704 0.4299 0.4299 0.5514
0.5514 0.5657 0.4099 0.4099 0.3241 0.3241 0.2500 0.1882 0.1252 0.1252
0.1231 0.0937 0.0122 0.0195 0.0195 0.0162 0.0187 0.0733 0.0307 0.0685
0.0357 0.0398 0.0398 0.0455 0.0455 0.0621 0.0507 0.0528 0.0590 0.0543
0.0574 0.0574
free energy = -0.548872359479E+02 energy without entropy= -0.534613418413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 49) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9271665E-04 (-0.2432589E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9062884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
4.6821 2.3615 1.5130 1.2634 1.2634 0.8523 0.6067 0.6067 0.6132 0.6132
0.4365 0.4365 0.4412 0.4412 0.3720 0.3479 0.3178 0.2516 0.2045 0.1219
0.1219 0.1234 0.0840 0.0119 0.0162 0.0201 0.0201 0.0204 0.0711 0.0306
0.0664 0.0361 0.0403 0.0403 0.0395 0.0457 0.0601 0.0506 0.0574 0.0569
0.0569 0.0543 0.0525
free energy = -0.548873286645E+02 energy without entropy= -0.534615351371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 50) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.7254161E-04 (-0.1693910E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9060124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
5.1568 2.5147 1.6227 1.2055 1.2055 0.7211 0.7211 0.6296 0.6296 0.6417
0.4425 0.4425 0.5326 0.4142 0.4142 0.3734 0.3327 0.3173 0.2517 0.2064
0.1283 0.1199 0.1199 0.0828 0.0134 0.0154 0.0198 0.0198 0.0202 0.0705
0.0667 0.0307 0.0356 0.0407 0.0407 0.0382 0.0453 0.0506 0.0608 0.0528
0.0539 0.0562 0.0562 0.0572
free energy = -0.548874012061E+02 energy without entropy= -0.534611435265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 51) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2164972E-04 (-0.1105889E-05)
number of electron 87.9999995 magnetization
augmentation part 1.9057146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4139
5.3486 2.4354 0.8490 0.8490 0.9001 0.8312 0.6498 0.6498 0.4804 0.3644
0.3644 0.3225 0.2756 0.2513 0.2513 0.2028 0.2028 0.1223 0.1187 0.0943
0.0943 0.0902 0.0145 0.0147 0.0186 0.0245 0.0726 0.0696 0.0532 0.0532
0.0352 0.0389 0.0389 0.0423 0.0496 0.0609 0.0523 0.0569 0.0569 0.0546
free energy = -0.548874228558E+02 energy without entropy= -0.534610985149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 52) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1141906E-04 (-0.7866896E-06)
number of electron 87.9999995 magnetization
augmentation part 1.9058483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4265
5.4530 2.4388 1.1843 0.8469 0.8469 0.8064 0.8064 0.6285 0.4568 0.4568
0.3615 0.3615 0.3192 0.2724 0.2261 0.2261 0.2364 0.2364 0.1308 0.1220
0.1112 0.0907 0.0129 0.0151 0.0191 0.0253 0.0593 0.0593 0.0734 0.0334
0.0394 0.0394 0.0480 0.0480 0.0656 0.0481 0.0600 0.0570 0.0570 0.0524
0.0545
free energy = -0.548874342749E+02 energy without entropy= -0.534611060959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8133242E-05 (-0.7262706E-06)
number of electron 87.9999995 magnetization
augmentation part 1.9058483 magnetization
free energy = -0.548874424081E+02 energy without entropy= -0.534610327777E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0439 2 -94.5231 3 -62.7323 4 -62.0616 5 -62.8702
6 -62.0045 7 -61.9910 8 -62.0047 9 -62.0334 10 -60.2446
11 -79.9748 12 -80.0192 13 -79.8394 14 -79.9268 15 -43.3558
16 -41.7699 17 -41.4545 18 -41.4191 19 -42.5161 20 -41.8256
21 -41.5759 22 -43.0378 23 -42.4462 24 -41.7198 25 -43.2834
26 -43.2426 27 -46.4976 28 -41.6014 29 -41.4077 30 -41.6827
31 -41.4635 32 -41.4947 33 -41.4240 34 -41.5310 35 -41.5763
36 -45.9543 37 -46.1473 38 -43.2992
E-fermi : -5.7448 XC(G=0): -2.0936 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6390 2.00000
2 -20.6248 2.00000
3 -20.6082 2.00000
4 -20.5825 2.00000
5 -16.3256 2.00000
6 -16.2943 2.00000
7 -16.2722 2.00000
8 -16.2309 2.00000
9 -16.1852 2.00000
10 -16.1004 2.00000
11 -15.3386 2.00000
12 -14.6023 2.00000
13 -14.2075 2.00000
14 -12.6801 2.00000
15 -10.9208 2.00000
16 -9.3310 2.00000
17 -8.0515 2.00000
18 -8.0210 2.00000
19 -8.0183 2.00000
20 -8.0104 2.00000
21 -8.0096 2.00000
22 -6.0905 2.03464
23 -6.0845 2.03723
24 -6.0238 2.06391
25 -5.9436 2.04902
26 -5.8613 1.82401
27 -5.8494 1.76486
28 -5.8384 1.70404
29 -5.8316 1.66387
30 -5.8278 1.63979
31 -5.8268 1.63347
32 -5.8247 1.62024
33 -5.8208 1.59452
34 -5.8068 1.49774
35 -5.8038 1.47652
36 -5.7983 1.43561
37 -5.7941 1.40379
38 -5.7899 1.37107
39 -5.7870 1.34876
40 -5.7764 1.26412
41 -5.7742 1.24591
42 -5.7605 1.13273
43 -5.7557 1.09204
44 -5.7484 1.03029
45 -5.7379 0.94161
46 -5.7346 0.91395
47 -5.7176 0.77232
48 -5.7124 0.73001
49 -5.7113 0.72134
50 -5.7079 0.69359
51 -5.6995 0.62727
52 -5.6930 0.57731
53 -5.6870 0.53294
54 -5.6788 0.47370
55 -5.6751 0.44820
56 -5.6712 0.42127
57 -5.6661 0.38798
58 -5.6639 0.37346
59 -5.6535 0.30933
60 -5.6510 0.29519
61 -5.6404 0.23628
62 -5.6340 0.20363
63 -5.6297 0.18262
64 -5.6261 0.16598
65 -5.5898 0.03323
66 -5.5888 0.03062
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.885 0.000 0.000 0.000 0.000 0.000 0.000
27.885 38.923 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.205
0.000 0.001 8.206 0.000 0.001 15.324 0.001 0.001
0.000 0.001 0.000 8.207 -0.000 0.001 15.326 -0.000
0.000 0.000 0.001 -0.000 8.205 0.001 -0.000 15.321
total augmentation occupancy for first ion, spin component: 1
1.508 0.192 -0.023 0.002 0.011 0.004 0.002 -0.002
0.192 0.026 0.008 -0.009 -0.006 0.001 -0.000 -0.001
-0.023 0.008 0.469 -0.011 -0.029 0.029 -0.000 -0.001
0.002 -0.009 -0.011 0.431 0.009 -0.000 0.027 -0.000
0.011 -0.006 -0.029 0.009 0.523 -0.001 -0.000 0.032
0.004 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.002 -0.000 -0.000 0.027 -0.000 -0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -233.28250 -260.45725 -89.80468 -98.56593 -46.05156 -73.87421
Hartree 743.84272 731.01634 798.75030 -62.67888 -22.12870 -59.78548
E(xc) -296.25219 -296.29684 -295.58827 -0.49276 -0.05484 0.07080
Local -1387.47726 -1336.84973 -1588.10646 164.43964 71.73745 128.37666
n-local -19.31592 -15.45892 -20.08304 4.31627 -0.29891 -4.32027
augment 11.54321 11.54273 11.41205 -0.01494 0.11480 0.25478
Kinetic 1162.67358 1147.01411 1165.26147 -6.08121 -2.88551 9.61767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.3620580 -13.5832674 -12.2523235 0.9221882 0.4327262 0.3399534
in kB -4.0012544 -4.3965259 -3.9657363 0.2984867 0.1400614 0.1100335
external PRESSURE = -4.1211722 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.220E+01 -.272E+00 0.820E+01 -.221E+01 0.133E+00 -.834E+01 0.919E-02 0.193E+00 0.220E+00 0.248E-02 -.558E-03 -.266E-03
-.204E+02 -.146E+02 0.753E+02 0.184E+02 0.129E+02 -.702E+02 0.192E+01 0.180E+01 -.437E+01 -.237E-02 0.200E-03 -.667E-04
-.754E+01 0.272E+02 0.121E+01 0.810E+01 -.291E+02 -.104E+01 -.703E+00 0.224E+01 -.192E+00 0.189E-02 0.525E-03 0.526E-03
0.178E+02 -.177E+02 0.115E+02 -.279E+02 0.307E+02 -.174E+02 0.102E+02 -.131E+02 0.592E+01 -.251E-02 -.124E-02 -.171E-02
-.988E+00 -.589E+01 0.891E+01 0.682E+00 0.584E+01 -.940E+01 0.474E+00 0.566E-01 0.785E+00 0.134E-02 0.733E-03 0.630E-03
0.145E+02 0.442E+01 0.159E+02 -.205E+02 -.715E+01 -.316E+02 0.604E+01 0.271E+01 0.157E+02 0.184E-02 0.417E-03 0.351E-03
0.141E+02 -.176E+02 0.186E+02 -.253E+02 0.264E+02 -.285E+02 0.112E+02 -.891E+01 0.990E+01 -.688E-03 0.225E-04 0.807E-03
0.408E+01 0.413E+01 0.259E+02 -.352E+01 -.901E+01 -.415E+02 -.601E+00 0.507E+01 0.164E+02 -.129E-03 -.232E-03 0.261E-03
-.202E+02 0.635E+01 -.111E+01 0.354E+02 -.909E+01 -.782E+01 -.151E+02 0.276E+01 0.892E+01 0.457E-03 0.205E-03 -.554E-03
0.236E+02 0.195E+02 -.550E+02 -.257E+02 -.214E+02 0.604E+02 0.240E+01 0.220E+01 -.592E+01 -.315E-02 0.200E-03 0.212E-02
-.178E+02 -.393E+01 0.107E+02 0.185E+02 0.330E+01 -.106E+02 -.930E+00 0.743E+00 0.135E+00 -.374E-02 -.124E-02 0.240E-02
-.790E+01 0.307E+02 -.144E+02 0.826E+01 -.312E+02 0.144E+02 -.418E+00 0.788E+00 -.394E-01 0.742E-03 0.409E-02 -.273E-02
0.543E+01 -.473E+01 0.595E+00 -.637E+01 0.541E+01 0.388E+00 0.104E+01 -.778E+00 -.115E+01 0.286E-02 -.129E-02 0.197E-03
0.997E+00 -.167E+02 -.171E+02 -.104E+01 0.167E+02 0.166E+02 0.573E-01 0.107E-01 0.521E+00 0.342E-02 -.102E-02 0.691E-03
0.319E+02 -.460E+01 -.215E+02 -.364E+02 0.543E+01 0.241E+02 0.444E+01 -.837E+00 -.264E+01 0.230E-02 -.297E-03 -.137E-02
-.142E+01 -.233E+01 -.789E+00 0.138E+01 0.225E+01 0.811E+00 0.308E-02 0.230E-01 -.325E-02 0.201E-03 0.860E-04 -.338E-04
0.186E+01 0.230E+01 -.544E+00 -.192E+01 -.232E+01 0.548E+00 0.556E-02 0.692E-02 0.241E-01 0.895E-03 0.939E-04 -.113E-03
0.195E+01 -.148E+01 -.306E+01 -.198E+01 0.133E+01 0.291E+01 0.160E-01 -.135E-01 -.351E-01 0.551E-03 -.569E-04 0.981E-05
0.966E+01 -.178E+02 -.165E+01 -.106E+02 0.202E+02 0.217E+01 0.140E+01 -.357E+01 -.751E+00 0.899E-03 -.934E-03 -.865E-04
0.624E+00 -.629E+01 -.400E+01 -.477E+00 0.600E+01 0.387E+01 -.802E-01 0.739E-01 -.616E-01 0.803E-03 -.742E-03 -.650E-03
-.122E+01 -.416E+01 -.244E+01 0.122E+01 0.412E+01 0.245E+01 -.211E-01 0.101E-01 -.141E-01 -.614E-03 -.592E-03 -.317E-03
0.272E+01 -.109E+02 -.341E+02 -.285E+01 0.122E+02 0.380E+02 0.124E+00 -.144E+01 -.465E+01 -.170E-03 0.955E-03 0.332E-02
-.227E+01 0.569E+01 0.533E+01 0.316E+01 -.797E+01 -.580E+01 -.130E+01 0.323E+01 0.698E+00 0.961E-03 -.156E-02 0.147E-03
0.668E+01 0.184E+01 -.134E+01 -.645E+01 -.181E+01 0.132E+01 -.321E-01 -.995E-02 -.192E-01 0.740E-03 -.133E-03 -.195E-04
-.242E+02 0.187E+02 -.216E+02 0.275E+02 -.214E+02 0.246E+02 -.325E+01 0.278E+01 -.304E+01 -.756E-03 0.349E-03 -.234E-03
-.125E+02 -.578E+01 -.373E+02 0.145E+02 0.652E+01 0.422E+02 -.195E+01 -.683E+00 -.494E+01 0.720E-03 0.192E-03 0.385E-03
0.142E+02 -.664E-02 0.969E+01 -.170E+02 -.137E-01 -.103E+02 0.386E+01 0.848E-01 0.885E+00 0.426E-04 -.416E-03 -.994E-04
0.933E+00 -.195E+00 0.219E+01 -.913E+00 0.138E+00 -.214E+01 0.129E-02 -.398E-02 0.751E-02 -.291E-03 0.957E-04 0.731E-04
0.160E+01 -.540E+00 0.194E+01 -.159E+01 0.558E+00 -.193E+01 0.304E-02 0.140E-01 0.129E-01 -.100E-02 -.216E-03 0.200E-03
-.156E+01 -.362E+01 -.202E+01 0.142E+01 0.328E+01 0.188E+01 0.982E-02 -.281E-01 -.574E-01 -.689E-03 -.317E-03 0.489E-03
0.302E+01 0.817E-01 -.777E+00 -.292E+01 -.228E-01 0.761E+00 0.334E-01 0.169E-01 -.148E-01 -.472E-03 -.507E-04 -.166E-03
-.367E+01 -.527E+00 0.308E+01 0.363E+01 0.390E+00 -.289E+01 -.190E-01 -.960E-02 0.204E-01 0.810E-03 0.231E-03 0.174E-03
-.230E+00 0.521E+00 0.313E+01 0.275E+00 -.518E+00 -.311E+01 -.788E-02 0.112E-01 0.245E-01 0.170E-03 0.122E-03 -.672E-04
0.159E+01 -.267E+01 -.101E+01 -.159E+01 0.267E+01 0.101E+01 -.909E-03 -.393E-02 -.930E-02 0.349E-03 0.260E-03 -.299E-03
-.219E+01 -.370E+01 0.191E+01 0.206E+01 0.381E+01 -.203E+01 -.173E-01 0.212E-02 -.575E-01 0.456E-03 0.780E-04 0.175E-04
-.729E+01 -.404E+01 -.175E+02 0.769E+01 0.411E+01 0.195E+02 -.714E+00 -.259E+00 -.234E+01 0.533E-03 -.457E-03 0.387E-03
-.186E+02 -.113E+00 0.160E+02 0.207E+02 -.519E-01 -.173E+02 -.291E+01 0.198E+00 0.151E+01 0.737E-03 -.524E-03 -.677E-04
-.215E+02 0.295E+02 -.123E+02 0.244E+02 -.333E+02 0.140E+02 -.302E+01 0.390E+01 -.181E+01 0.102E-02 -.214E-02 0.478E-03
-----------------------------------------------------------------------------------------------
-.121E+02 0.684E+00 -.296E+02 -.284E-13 -.284E-13 -.959E-13 0.121E+02 -.671E+00 0.296E+02 0.106E-01 -.517E-02 0.482E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.002943 0.053454 0.081543
20.47014 2.98779 6.71103 -0.104651 0.091567 0.675271
8.62055 2.19312 10.75551 -0.134161 0.299578 -0.026555
21.91944 7.82813 1.22789 0.037838 -0.026838 0.015556
3.02415 15.20069 7.76652 0.168691 0.009318 0.291007
3.32423 11.94761 10.46024 -0.039745 -0.015059 -0.056810
15.07213 11.73201 9.25086 -0.001786 -0.059626 -0.014592
0.65741 9.90071 5.66277 -0.041210 0.191565 0.741986
11.64756 4.83782 3.10424 0.037220 0.016555 -0.018798
19.88173 2.58084 8.33213 0.282294 0.281888 -0.524604
16.80896 5.06113 12.31278 -0.229079 0.112222 0.148722
14.79478 2.51520 0.42412 -0.056156 0.306739 -0.064446
8.75981 7.99316 13.02122 0.104811 -0.092765 -0.163982
8.18760 10.32241 17.15892 0.015845 0.036336 0.035434
10.68038 5.01999 3.68238 -0.025035 -0.015312 -0.018737
10.03197 13.96217 1.05950 -0.031210 -0.060950 0.018491
6.06980 3.79563 2.14355 -0.052505 -0.017451 0.028123
3.69711 2.88959 10.76748 -0.007975 -0.159340 -0.184512
7.86974 4.76623 10.77854 0.486872 -1.225334 -0.226355
14.36184 5.74154 14.65363 0.066694 -0.218478 -0.194420
16.70953 9.51334 14.69201 -0.018147 -0.026521 -0.008780
0.62849 10.24738 6.78029 0.000879 -0.215475 -0.728366
8.16668 4.00143 10.63123 -0.403592 0.949674 0.227801
5.09888 7.65359 13.60386 0.199073 0.016626 -0.034881
15.77914 11.12714 9.91384 0.027509 0.100970 -0.056409
3.73863 12.09736 11.50987 -0.011408 0.063347 -0.033049
11.89723 7.25768 11.84604 1.054289 0.063842 0.297958
15.08471 15.06023 6.76878 0.021351 -0.061190 0.053516
17.91420 8.91729 6.54343 0.013922 0.031762 0.025273
-0.63061 6.18924 8.89430 -0.126734 -0.368730 -0.193647
0.31175 9.58663 12.01156 0.131828 0.075550 -0.031301
6.72085 13.69329 8.50606 -0.065320 -0.146802 0.204452
2.31937 2.14962 3.50541 0.036732 0.013704 0.041234
2.26873 12.67015 0.63097 -0.004712 -0.009633 -0.010030
8.24266 11.31574 10.57676 -0.152008 0.107148 -0.180218
12.32355 7.34850 12.73061 -0.314606 -0.193976 -0.301993
12.74358 7.22022 11.51776 -0.827785 0.032322 0.238071
0.57599 6.97938 1.62215 -0.040967 0.059311 -0.051951
-----------------------------------------------------------------------------------
total drift: 0.015024 0.007833 -0.003661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.8874424081 eV
energy without entropy= -53.4610327777 energy(sigma->0) = -54.41197253
d Force =-0.1280059E+00[-0.263E+00, 0.685E-02] d Energy =-0.9402955E-01-0.340E-01
d Force = 0.8619038E+00[ 0.459E+01,-0.287E+01] d Ewald = 0.1065132E+01-0.203E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.397E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 83.5499
eigenvalue spectrum of G is721.2753184.8371184.8371 83.0572 13.5531 17.6053 14.0041 14.0041 6.4745 5.8293
5.8293 0.6422 0.6422 0.3287 0.3287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3486328E+00 (-0.1398162E+02)
number of electron 88.0000046 magnetization
augmentation part 1.8674907 magnetization
free energy = -0.545388015000E+02 energy without entropy= -0.531190532152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8578002E+01 (-0.1153118E+01)
number of electron 88.0000008 magnetization
augmentation part 1.0595134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0549
0.0549
free energy = -0.631168030914E+02 energy without entropy= -0.623748612914E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3483916E+01 (-0.1118341E+01)
number of electron 88.0000066 magnetization
augmentation part 3.1965721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0675
0.0875 0.0475
free energy = -0.596328873778E+02 energy without entropy= -0.592602634746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2790612E+01 (-0.6011554E+00)
number of electron 88.0000067 magnetization
augmentation part 1.7351552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0571
0.0990 0.0461 0.0261
free energy = -0.568422757901E+02 energy without entropy= -0.561561366378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1598036E+01 (-0.4068732E+00)
number of electron 88.0000049 magnetization
augmentation part 2.0479893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0600
0.1103 0.0630 0.0422 0.0246
free energy = -0.552442402883E+02 energy without entropy= -0.542696371976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5233008E-01 (-0.2688981E+00)
number of electron 88.0000018 magnetization
augmentation part 1.3511816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0812
0.2496 0.0563 0.0563 0.0218 0.0218
free energy = -0.552965703719E+02 energy without entropy= -0.541215813737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.2044068E+00 (-0.2377118E+00)
number of electron 88.0000071 magnetization
augmentation part 2.1762701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1181
0.4856 0.0849 0.0489 0.0489 0.0202 0.0202
free energy = -0.550921635769E+02 energy without entropy= -0.540149565144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1995536E+00 (-0.4546825E+00)
number of electron 88.0000021 magnetization
augmentation part 2.3050740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1105
0.5207 0.0948 0.0483 0.0483 0.0243 0.0186 0.0186
free energy = -0.552917171926E+02 energy without entropy= -0.544020233406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3298816E+00 (-0.1355036E+00)
number of electron 88.0000071 magnetization
augmentation part 2.2650580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1170
0.5576 0.1611 0.0549 0.0549 0.0499 0.0206 0.0206 0.0166
free energy = -0.549618355869E+02 energy without entropy= -0.538567123682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6329821E-01 (-0.1193419E+00)
number of electron 88.0000050 magnetization
augmentation part 2.0843722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.5204 0.2935 0.0798 0.0536 0.0536 0.0391 0.0204 0.0204 0.0168
free energy = -0.548985373777E+02 energy without entropy= -0.538021862898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1165044E+00 (-0.8724743E-01)
number of electron 88.0000051 magnetization
augmentation part 1.9815407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1330
0.5122 0.4078 0.1506 0.0539 0.0539 0.0553 0.0388 0.0204 0.0204 0.0167
free energy = -0.547820330220E+02 energy without entropy= -0.534418111038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6200703E-01 (-0.7058096E-01)
number of electron 88.0000047 magnetization
augmentation part 2.0939625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.5466 0.5466 0.1888 0.0566 0.0566 0.0516 0.0516 0.0369 0.0204 0.0204
0.0168
free energy = -0.548440400566E+02 energy without entropy= -0.535007848819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7292327E-01 (-0.6259456E-01)
number of electron 88.0000050 magnetization
augmentation part 1.9565413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.5595 0.5595 0.2099 0.0838 0.0539 0.0539 0.0574 0.0448 0.0367 0.0204
0.0204 0.0168
free energy = -0.547711167909E+02 energy without entropy= -0.534787344434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5871147E-02 (-0.4094833E-01)
number of electron 88.0000050 magnetization
augmentation part 1.9652462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1476
0.5646 0.5646 0.2670 0.1685 0.0586 0.0586 0.0522 0.0522 0.0387 0.0360
0.0204 0.0204 0.0168
free energy = -0.547652456440E+02 energy without entropy= -0.533901073399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1247835E-01 (-0.2052058E-01)
number of electron 88.0000051 magnetization
augmentation part 2.0683047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1714
0.6996 0.6996 0.3805 0.2065 0.0739 0.0574 0.0574 0.0488 0.0488 0.0204
0.0204 0.0168 0.0371 0.0326
free energy = -0.547777239906E+02 energy without entropy= -0.534721272702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5347182E-02 (-0.2773271E-01)
number of electron 88.0000045 magnetization
augmentation part 1.8172212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1994
0.9295 0.9295 0.4197 0.2207 0.0944 0.0670 0.0557 0.0557 0.0462 0.0462
0.0204 0.0204 0.0168 0.0363 0.0321
free energy = -0.547830711722E+02 energy without entropy= -0.534102836392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9339928E-02 (-0.2700239E-01)
number of electron 88.0000045 magnetization
augmentation part 1.9233113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
1.0778 0.9897 0.4390 0.2291 0.1328 0.0625 0.0625 0.0545 0.0545 0.0168
0.0204 0.0204 0.0444 0.0410 0.0364 0.0314
free energy = -0.547924111003E+02 energy without entropy= -0.533832878341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 18) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1649361E-01 (-0.1931294E-01)
number of electron 88.0000044 magnetization
augmentation part 1.8483891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
1.3327 0.8095 0.4875 0.2305 0.1704 0.0690 0.0690 0.0542 0.0542 0.0168
0.0204 0.0204 0.0456 0.0456 0.0368 0.0365 0.0316
free energy = -0.547759174857E+02 energy without entropy= -0.533504156146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 19) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1395322E-01 (-0.1163816E-01)
number of electron 88.0000045 magnetization
augmentation part 1.8975801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
1.6713 0.6292 0.6292 0.3292 0.2035 0.1086 0.0659 0.0659 0.0546 0.0546
0.0168 0.0204 0.0204 0.0451 0.0451 0.0363 0.0342 0.0307
free energy = -0.547619642618E+02 energy without entropy= -0.533828564932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1405043E-01 (-0.1247435E-01)
number of electron 88.0000047 magnetization
augmentation part 1.9042967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2304
1.8287 0.6459 0.6459 0.3785 0.2034 0.1253 0.0710 0.0710 0.0552 0.0552
0.0168 0.0204 0.0204 0.0486 0.0486 0.0426 0.0358 0.0337 0.0308
free energy = -0.547760146961E+02 energy without entropy= -0.533776519845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6137961E-02 (-0.9805140E-02)
number of electron 88.0000049 magnetization
augmentation part 1.9645056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2255
1.8509 0.6309 0.6309 0.4112 0.1783 0.1783 0.1024 0.0654 0.0654 0.0545
0.0545 0.0168 0.0204 0.0204 0.0449 0.0449 0.0376 0.0376 0.0333 0.0307
free energy = -0.547698767346E+02 energy without entropy= -0.534023890925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 22) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2770664E-02 (-0.5372624E-02)
number of electron 88.0000047 magnetization
augmentation part 1.9313713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2233
1.8852 0.6224 0.4941 0.4941 0.2405 0.2405 0.1172 0.0698 0.0698 0.0546
0.0546 0.0596 0.0168 0.0204 0.0204 0.0450 0.0450 0.0373 0.0373 0.0332
0.0307
free energy = -0.547671060706E+02 energy without entropy= -0.533693759975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1120074E-02 (-0.1765511E-02)
number of electron 88.0000047 magnetization
augmentation part 1.8981666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.8889 0.6122 0.4710 0.4710 0.2397 0.2397 0.1202 0.1202 0.0686 0.0686
0.0548 0.0548 0.0568 0.0168 0.0204 0.0204 0.0449 0.0449 0.0369 0.0369
0.0332 0.0307
free energy = -0.547659859964E+02 energy without entropy= -0.533600418679E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7068629E-03 (-0.7186086E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8958988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2146
1.8897 0.4983 0.4983 0.4585 0.3143 0.3143 0.1968 0.1195 0.0681 0.0681
0.0617 0.0547 0.0547 0.0168 0.0204 0.0204 0.0533 0.0451 0.0451 0.0372
0.0372 0.0332 0.0307
free energy = -0.547666928593E+02 energy without entropy= -0.533592791255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9545428E-04 (-0.4149759E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9025167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2217
1.8942 0.5494 0.5494 0.4287 0.4287 0.3896 0.2009 0.1295 0.1025 0.0688
0.0688 0.0634 0.0547 0.0547 0.0168 0.0204 0.0204 0.0523 0.0450 0.0450
0.0370 0.0370 0.0332 0.0307
free energy = -0.547667883136E+02 energy without entropy= -0.533669096645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3927088E-03 (-0.3956317E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9108240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2330
1.8983 0.5978 0.5978 0.5608 0.5608 0.4029 0.1902 0.1902 0.1157 0.0698
0.0698 0.0675 0.0547 0.0547 0.0597 0.0168 0.0204 0.0204 0.0491 0.0451
0.0451 0.0371 0.0371 0.0332 0.0307
free energy = -0.547671810224E+02 energy without entropy= -0.533670286421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1873966E-03 (-0.4470933E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9210139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.9340 0.9616 0.9616 0.6932 0.4889 0.4889 0.2322 0.2322 0.1314 0.1108
0.0699 0.0699 0.0547 0.0547 0.0168 0.0204 0.0204 0.0598 0.0598 0.0493
0.0451 0.0451 0.0371 0.0371 0.0332 0.0307
free energy = -0.547673684190E+02 energy without entropy= -0.533737577966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2541769E-02 (-0.1038896E-02)
number of electron 88.0000047 magnetization
augmentation part 1.8950921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2759
1.9995 1.0941 1.0941 0.7748 0.4912 0.4912 0.2508 0.2293 0.1372 0.1135
0.0720 0.0720 0.0168 0.0204 0.0204 0.0666 0.0547 0.0547 0.0614 0.0583
0.0485 0.0451 0.0451 0.0371 0.0371 0.0332 0.0307
free energy = -0.547699101882E+02 energy without entropy= -0.533588726179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1577658E-02 (-0.1459056E-02)
number of electron 88.0000046 magnetization
augmentation part 1.8882058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2785
2.1145 1.0804 1.0804 0.8139 0.4868 0.4868 0.2844 0.2347 0.2022 0.1396
0.1119 0.0708 0.0708 0.0168 0.0204 0.0204 0.0547 0.0547 0.0612 0.0612
0.0535 0.0490 0.0451 0.0451 0.0371 0.0371 0.0307 0.0332
free energy = -0.547683325302E+02 energy without entropy= -0.533599478455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7277539E-03 (-0.8947508E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8732419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
2.2484 1.0069 1.0069 0.7574 0.5055 0.5055 0.4585 0.2367 0.2281 0.1439
0.1129 0.0729 0.0729 0.0168 0.0204 0.0204 0.0647 0.0647 0.0547 0.0547
0.0577 0.0536 0.0451 0.0451 0.0483 0.0371 0.0371 0.0307 0.0332
free energy = -0.547690602840E+02 energy without entropy= -0.533454526977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9051785E-03 (-0.6154074E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8874209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2741
2.3111 0.9767 0.9767 0.5839 0.5839 0.5462 0.5462 0.2505 0.2198 0.1713
0.1215 0.1105 0.0168 0.0204 0.0204 0.0717 0.0691 0.0691 0.0547 0.0547
0.0593 0.0593 0.0307 0.0332 0.0371 0.0371 0.0451 0.0451 0.0490 0.0504
free energy = -0.547681551056E+02 energy without entropy= -0.533565137665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1905262E-03 (-0.2651628E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8931035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
2.3477 1.0034 1.0034 0.6604 0.6604 0.5254 0.5254 0.2937 0.2239 0.2239
0.1337 0.1123 0.0168 0.0204 0.0204 0.0789 0.0709 0.0709 0.0547 0.0547
0.0614 0.0614 0.0307 0.0332 0.0371 0.0371 0.0451 0.0451 0.0552 0.0520
0.0484
free energy = -0.547683456317E+02 energy without entropy= -0.533569233053E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1898575E-03 (-0.2316957E-03)
number of electron 88.0000046 magnetization
augmentation part 1.9124887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
2.3641 0.9925 0.9925 0.7032 0.7032 0.5365 0.5365 0.3285 0.2198 0.2198
0.1463 0.1463 0.1118 0.0168 0.0204 0.0204 0.0759 0.0702 0.0702 0.0547
0.0547 0.0610 0.0610 0.0307 0.0332 0.0371 0.0371 0.0451 0.0451 0.0563
0.0485 0.0505
free energy = -0.547681557743E+02 energy without entropy= -0.533670792164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 34) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3587080E-03 (-0.1567079E-03)
number of electron 88.0000047 magnetization
augmentation part 1.9119413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
2.3647 0.9349 0.9349 0.8155 0.8155 0.5955 0.4623 0.4623 0.2348 0.2348
0.2151 0.1393 0.1122 0.0168 0.0204 0.0204 0.0785 0.0705 0.0705 0.0547
0.0547 0.0609 0.0609 0.0608 0.0307 0.0332 0.0371 0.0371 0.0451 0.0451
0.0540 0.0484 0.0509
free energy = -0.547685144822E+02 energy without entropy= -0.533665329578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1270909E-04 (-0.1779276E-03)
number of electron 88.0000046 magnetization
augmentation part 1.9096067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
2.3567 0.8756 0.8756 0.8497 0.8497 0.8281 0.4352 0.4352 0.2450 0.2450
0.2132 0.1491 0.1379 0.1126 0.0168 0.0204 0.0204 0.0790 0.0706 0.0706
0.0547 0.0547 0.0612 0.0605 0.0605 0.0307 0.0332 0.0371 0.0371 0.0451
0.0451 0.0539 0.0485 0.0505
free energy = -0.547685017731E+02 energy without entropy= -0.533636530041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1580937E-03 (-0.1107928E-03)
number of electron 88.0000046 magnetization
augmentation part 1.9022296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
2.3477 1.0403 0.9448 0.9448 0.7836 0.7836 0.4185 0.4185 0.2907 0.2907
0.2102 0.2102 0.1392 0.1124 0.0168 0.0204 0.0204 0.0795 0.0707 0.0707
0.0547 0.0547 0.0633 0.0606 0.0606 0.0307 0.0332 0.0371 0.0371 0.0451
0.0451 0.0564 0.0485 0.0505 0.0523
free energy = -0.547686598669E+02 energy without entropy= -0.533611002014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 37) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3098444E-03 (-0.2468565E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8966784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2786
2.3488 1.0212 0.9461 0.9461 0.7850 0.7850 0.4181 0.4181 0.2878 0.2878
0.2094 0.1971 0.1403 0.1163 0.1081 0.0168 0.0204 0.0204 0.0789 0.0706
0.0706 0.0547 0.0547 0.0635 0.0635 0.0593 0.0593 0.0307 0.0332 0.0371
0.0371 0.0451 0.0451 0.0531 0.0485 0.0506
free energy = -0.547689697113E+02 energy without entropy= -0.533555311963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 38) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8672617E-03 (-0.7064110E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8976062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2787
2.3532 1.0251 0.9681 0.9681 0.7842 0.7842 0.3855 0.3855 0.3340 0.3340
0.2148 0.2100 0.2100 0.0951 0.1385 0.1123 0.0168 0.0204 0.0204 0.0789
0.0707 0.0707 0.0547 0.0547 0.0307 0.0332 0.0371 0.0371 0.0451 0.0451
0.0620 0.0620 0.0593 0.0593 0.0530 0.0485 0.0506
free energy = -0.547698369730E+02 energy without entropy= -0.533512154444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 39) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.3824644E-03 (-0.3857618E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8961061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2748
2.3496 0.9701 0.9701 0.8716 0.8716 0.7714 0.3989 0.3989 0.3604 0.3604
0.2223 0.2223 0.2152 0.1502 0.1388 0.1123 0.0793 0.0168 0.0204 0.0204
0.0708 0.0708 0.0547 0.0547 0.0629 0.0629 0.0590 0.0590 0.0307 0.0332
0.0371 0.0371 0.0451 0.0451 0.0527 0.0509 0.0484 0.0477
free energy = -0.547702194373E+02 energy without entropy= -0.533488726072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 40) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3824929E-03 (-0.4454881E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8984093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2824
2.3656 1.0861 1.0267 1.0267 0.8663 0.5668 0.5167 0.4171 0.4171 0.3392
0.2326 0.2276 0.2276 0.1893 0.1893 0.1387 0.1123 0.0168 0.0204 0.0204
0.0792 0.0708 0.0708 0.0547 0.0547 0.0307 0.0332 0.0371 0.0371 0.0451
0.0451 0.0634 0.0634 0.0595 0.0595 0.0485 0.0555 0.0533 0.0505
free energy = -0.547706019303E+02 energy without entropy= -0.533490245616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 41) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3273994E-03 (-0.3485932E-03)
number of electron 88.0000046 magnetization
augmentation part 1.9007797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
2.3643 1.0397 1.0397 0.9741 0.9164 0.6641 0.4458 0.4077 0.4077 0.3747
0.2751 0.2751 0.2325 0.2325 0.2174 0.1390 0.1178 0.1126 0.0168 0.0204
0.0204 0.0791 0.0707 0.0707 0.0547 0.0547 0.0307 0.0332 0.0371 0.0371
0.0451 0.0451 0.0621 0.0621 0.0598 0.0598 0.0558 0.0485 0.0532 0.0505
free energy = -0.547709293297E+02 energy without entropy= -0.533494840528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 42) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2376146E-03 (-0.3351973E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8990644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
2.3616 1.0372 1.0372 0.9472 0.9472 0.6773 0.4298 0.4298 0.4091 0.4091
0.3909 0.3909 0.2569 0.2198 0.2198 0.2125 0.2125 0.1387 0.1123 0.0168
0.0204 0.0204 0.0792 0.0707 0.0707 0.0547 0.0547 0.0307 0.0332 0.0371
0.0371 0.0451 0.0451 0.0628 0.0628 0.0595 0.0595 0.0485 0.0557 0.0532
0.0505
free energy = -0.547711669442E+02 energy without entropy= -0.533476105377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3230771E-03 (-0.3772228E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8984127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3241
2.3909 1.3430 1.0777 1.0777 0.9637 0.7523 0.7523 0.5262 0.5262 0.4427
0.4427 0.3566 0.3566 0.2988 0.2772 0.2772 0.2154 0.2154 0.1387 0.1123
0.0168 0.0204 0.0204 0.0792 0.0707 0.0707 0.0547 0.0547 0.0307 0.0332
0.0371 0.0371 0.0451 0.0451 0.0627 0.0627 0.0595 0.0595 0.0557 0.0485
0.0532 0.0505
free energy = -0.547714900213E+02 energy without entropy= -0.533462613771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 44) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5840800E-03 (-0.5841574E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8961207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3400
2.4150 1.6950 1.1624 1.0810 1.0810 0.9435 0.5121 0.5121 0.5160 0.5160
0.4519 0.3536 0.3536 0.3767 0.3767 0.2633 0.2633 0.2143 0.2143 0.1387
0.1123 0.0168 0.0204 0.0204 0.0792 0.0707 0.0707 0.0547 0.0547 0.0307
0.0332 0.0371 0.0371 0.0451 0.0451 0.0627 0.0627 0.0595 0.0595 0.0557
0.0485 0.0532 0.0505
free energy = -0.547720741013E+02 energy without entropy= -0.533440754656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 45) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2987025E-03 (-0.4455968E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8964185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
2.4186 1.1507 1.0518 1.0518 0.9309 0.9309 0.8865 0.8865 0.5124 0.5124
0.4589 0.4589 0.3408 0.3408 0.3782 0.3266 0.2700 0.2700 0.2147 0.2147
0.1387 0.1123 0.0168 0.0204 0.0204 0.0792 0.0707 0.0707 0.0547 0.0547
0.0307 0.0332 0.0371 0.0371 0.0451 0.0451 0.0627 0.0627 0.0595 0.0595
0.0557 0.0485 0.0532 0.0505
free energy = -0.547723728038E+02 energy without entropy= -0.533440954934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 46) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5706956E-03 (-0.7258610E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8941629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.4382 1.4880 1.4880 0.9039 0.9039 0.8192 0.8192 0.5111 0.5111 0.4959
0.4959 0.3119 0.3119 0.2650 0.2182 0.1756 0.1385 0.0311 0.0311 0.1132
0.0860 0.0119 0.0153 0.0186 0.0219 0.0310 0.0337 0.0387 0.0431 0.0431
0.0712 0.0678 0.0646 0.0641 0.0600 0.0486 0.0574 0.0507 0.0529 0.0552
free energy = -0.547729434994E+02 energy without entropy= -0.533405928878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 47) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5237578E-03 (-0.7167930E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8920988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3528
2.4266 1.6505 1.6505 1.3814 0.9193 0.9193 0.5991 0.5364 0.5364 0.4318
0.4318 0.4321 0.3235 0.2765 0.2765 0.2230 0.1994 0.1340 0.1132 0.0383
0.0383 0.0874 0.0125 0.0125 0.0158 0.0209 0.0305 0.0336 0.0384 0.0422
0.0422 0.0691 0.0691 0.0656 0.0634 0.0485 0.0500 0.0579 0.0549 0.0528
0.0597
free energy = -0.547734672573E+02 energy without entropy= -0.533395320588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6123651E-03 (-0.5449579E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8959121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3574
2.4362 1.7337 1.7337 1.3291 0.9617 0.9617 0.7490 0.5342 0.4577 0.4577
0.4821 0.4821 0.3476 0.2938 0.2938 0.2175 0.1790 0.0733 0.0733 0.1336
0.1135 0.0117 0.0142 0.0155 0.0214 0.0781 0.0781 0.0292 0.0324 0.0352
0.0381 0.0427 0.0670 0.0619 0.0619 0.0626 0.0493 0.0493 0.0519 0.0564
0.0544 0.0558
free energy = -0.547740796223E+02 energy without entropy= -0.533390767184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 49) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3202828E-04 (-0.2135231E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8964574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
2.4490 1.7986 1.7986 1.3520 1.0505 1.0505 0.7194 0.5383 0.5383 0.5407
0.5407 0.2532 0.4179 0.4179 0.3741 0.2959 0.2959 0.2181 0.1782 0.0304
0.1335 0.1125 0.0112 0.0141 0.0154 0.0224 0.0778 0.0778 0.0275 0.0323
0.0352 0.0382 0.0429 0.0671 0.0636 0.0636 0.0621 0.0491 0.0491 0.0519
0.0556 0.0556 0.0541
free energy = -0.547741116506E+02 energy without entropy= -0.533394493998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 50) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2340610E-03 (-0.3035202E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8968984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
2.4750 1.8270 1.8270 1.3736 1.1349 1.1349 0.6233 0.6233 0.7168 0.5622
0.5622 0.4417 0.4417 0.4760 0.3672 0.3355 0.3355 0.2889 0.2128 0.1882
0.1349 0.1117 0.0824 0.0118 0.0130 0.0144 0.0171 0.0290 0.0290 0.0305
0.0719 0.0339 0.0681 0.0415 0.0415 0.0428 0.0648 0.0634 0.0610 0.0481
0.0515 0.0532 0.0557 0.0557
free energy = -0.547743457116E+02 energy without entropy= -0.533404064436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 51) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4840293E-04 (-0.1650006E-03)
number of electron 88.0000046 magnetization
augmentation part 1.8989106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
1.9107 1.6786 1.6786 0.8202 0.8202 0.7032 0.7032 0.5928 0.5928 0.5667
0.3686 0.3686 0.2854 0.2854 0.2200 0.1695 0.1695 0.1510 0.1136 0.0410
0.0410 0.0113 0.0143 0.0167 0.0790 0.0790 0.0335 0.0335 0.0319 0.0384
0.0495 0.0495 0.0670 0.0607 0.0607 0.0562 0.0562 0.0490 0.0507 0.0530
free energy = -0.547743941145E+02 energy without entropy= -0.533428872374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 52) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1958607E-03 (-0.7659907E-04)
number of electron 88.0000046 magnetization
augmentation part 1.8984706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
1.9840 1.6692 1.6692 1.1436 1.1436 0.7636 0.7636 0.6758 0.6198 0.6198
0.3933 0.3933 0.3476 0.3476 0.2631 0.2631 0.2212 0.1504 0.1117 0.0896
0.0112 0.0166 0.0166 0.0140 0.0270 0.0270 0.0732 0.0732 0.0511 0.0511
0.0311 0.0343 0.0382 0.0670 0.0607 0.0607 0.0562 0.0562 0.0487 0.0516
0.0526
free energy = -0.547745899753E+02 energy without entropy= -0.533442688454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 53) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1029357E-03 (-0.4764865E-04)
number of electron 88.0000046 magnetization
augmentation part 1.8994415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
2.2792 1.6687 1.6687 1.1650 1.1650 0.7605 0.7605 0.6999 0.6366 0.6366
0.4070 0.4070 0.3858 0.3858 0.3293 0.3293 0.2385 0.2112 0.1467 0.1110
0.0892 0.0584 0.0584 0.0111 0.0122 0.0139 0.0285 0.0285 0.0201 0.0697
0.0697 0.0308 0.0346 0.0362 0.0656 0.0454 0.0487 0.0593 0.0586 0.0565
0.0528 0.0533
free energy = -0.547746929110E+02 energy without entropy= -0.533452054028E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7595049E-04 (-0.2674617E-04)
number of electron 88.0000046 magnetization
augmentation part 1.8998810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3785
2.2761 1.8051 1.8051 1.1332 1.1332 0.7592 0.7592 0.7063 0.5599 0.5599
0.5252 0.5252 0.4955 0.3677 0.3677 0.3622 0.3622 0.3255 0.2223 0.1509
0.1126 0.0130 0.0130 0.0126 0.0126 0.0231 0.0282 0.0282 0.0788 0.0788
0.0325 0.0346 0.0396 0.0521 0.0521 0.0657 0.0657 0.0618 0.0486 0.0581
0.0564 0.0529 0.0537
free energy = -0.547747688615E+02 energy without entropy= -0.533460938657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 55) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.8696186E-04 (-0.3212074E-04)
number of electron 88.0000046 magnetization
augmentation part 1.9023845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
2.2647 1.7948 1.7948 1.0846 1.0846 0.7827 0.7827 0.6916 0.6175 0.6175
0.5550 0.5550 0.4983 0.4153 0.4153 0.3593 0.3593 0.3061 0.2368 0.2024
0.1494 0.1127 0.0795 0.0535 0.0535 0.0107 0.0126 0.0137 0.0170 0.0233
0.0233 0.0308 0.0308 0.0729 0.0700 0.0359 0.0439 0.0624 0.0614 0.0570
0.0570 0.0485 0.0523 0.0514
free energy = -0.547748558233E+02 energy without entropy= -0.533487328906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 56) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9882903E-04 (-0.1095172E-04)
number of electron 88.0000046 magnetization
augmentation part 1.9029045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
1.8937 1.7286 1.7286 1.0578 1.0578 1.0648 0.6890 0.6890 0.5388 0.3997
0.3997 0.2985 0.2985 0.2851 0.2851 0.2003 0.2003 0.2100 0.1475 0.0563
0.0563 0.1096 0.0811 0.0106 0.0131 0.0165 0.0165 0.0247 0.0378 0.0378
0.0349 0.0708 0.0480 0.0651 0.0614 0.0614 0.0522 0.0522 0.0577 0.0564
free energy = -0.547749546524E+02 energy without entropy= -0.533489120761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 57) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3864333E-04 (-0.1392889E-04)
number of electron 88.0000046 magnetization
augmentation part 1.9034765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3554
1.8885 1.5637 1.5637 1.2409 1.0508 1.0508 0.6718 0.6718 0.5561 0.3649
0.3649 0.4229 0.4229 0.3810 0.3348 0.3348 0.2843 0.2087 0.0481 0.0481
0.1153 0.1153 0.0106 0.0131 0.0163 0.0176 0.0242 0.0810 0.0432 0.0432
0.0362 0.0709 0.0709 0.0412 0.0503 0.0523 0.0523 0.0575 0.0596 0.0629
0.0623
free energy = -0.547749932957E+02 energy without entropy= -0.533507610649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 58) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4378034E-04 (-0.8811096E-05)
number of electron 88.0000046 magnetization
augmentation part 1.9039011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3650
2.0932 1.6514 1.3002 1.3002 1.0869 1.0869 0.7789 0.7789 0.5985 0.3926
0.3926 0.4389 0.4389 0.3798 0.3518 0.3000 0.3000 0.2705 0.2090 0.0525
0.0525 0.1274 0.1124 0.0819 0.0104 0.0127 0.0165 0.0175 0.0245 0.0330
0.0385 0.0385 0.0708 0.0405 0.0636 0.0486 0.0526 0.0526 0.0570 0.0570
0.0602 0.0596
free energy = -0.547750370760E+02 energy without entropy= -0.533511007614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 59) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3675368E-04 (-0.9527456E-05)
number of electron 88.0000046 magnetization
augmentation part 1.9051860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
2.8202 1.7318 1.2499 1.2499 1.0549 1.0549 1.0633 0.6807 0.6807 0.4029
0.4029 0.4503 0.4503 0.4262 0.3193 0.3193 0.3570 0.3005 0.3005 0.2128
0.0524 0.0524 0.1097 0.1020 0.0789 0.0122 0.0111 0.0165 0.0175 0.0223
0.0385 0.0385 0.0353 0.0353 0.0713 0.0638 0.0614 0.0614 0.0490 0.0525
0.0525 0.0575 0.0588
free energy = -0.547750738297E+02 energy without entropy= -0.533522283195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 60) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2232002E-05 (-0.6975047E-05)
number of electron 88.0000046 magnetization
augmentation part 1.9051860 magnetization
free energy = -0.547750760617E+02 energy without entropy= -0.533523091831E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0602 2 -94.5312 3 -62.7429 4 -62.0676 5 -62.8733
6 -62.0125 7 -62.0016 8 -62.0066 9 -62.0393 10 -60.2535
11 -79.9817 12 -80.0309 13 -79.8510 14 -79.9365 15 -43.3740
16 -41.7797 17 -41.4613 18 -41.4286 19 -42.0907 20 -41.8478
21 -41.5889 22 -43.0582 23 -42.0152 24 -41.7364 25 -43.2904
26 -43.2552 27 -46.1939 28 -41.6113 29 -41.4122 30 -41.6925
31 -41.4690 32 -41.4897 33 -41.4319 34 -41.5403 35 -41.5972
36 -45.7353 37 -45.8314 38 -43.3038
E-fermi : -5.7514 XC(G=0): -2.0948 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6479 2.00000
2 -20.6314 2.00000
3 -20.6156 2.00000
4 -20.5911 2.00000
5 -16.3400 2.00000
6 -16.2994 2.00000
7 -16.2792 2.00000
8 -16.2424 2.00000
9 -16.1168 2.00000
10 -15.8532 2.00000
11 -15.3510 2.00000
12 -14.4846 2.00000
13 -14.2140 2.00000
14 -12.6902 2.00000
15 -10.5379 2.00000
16 -9.3367 2.00000
17 -8.0556 2.00000
18 -8.0275 2.00000
19 -8.0235 2.00000
20 -8.0178 2.00000
21 -8.0162 2.00000
22 -6.1065 2.03078
23 -6.1015 2.03281
24 -6.0218 2.06676
25 -5.9465 2.04481
26 -5.8724 1.84466
27 -5.8553 1.76133
28 -5.8461 1.71061
29 -5.8402 1.67580
30 -5.8362 1.65121
31 -5.8335 1.63422
32 -5.8329 1.63003
33 -5.8291 1.60546
34 -5.8138 1.50028
35 -5.8111 1.48122
36 -5.8051 1.43700
37 -5.8006 1.40282
38 -5.7969 1.37399
39 -5.7939 1.35062
40 -5.7829 1.26274
41 -5.7796 1.23598
42 -5.7671 1.13237
43 -5.7626 1.09492
44 -5.7550 1.03039
45 -5.7437 0.93495
46 -5.7394 0.89851
47 -5.7252 0.77997
48 -5.7185 0.72587
49 -5.7152 0.69906
50 -5.7139 0.68848
51 -5.7021 0.59672
52 -5.6991 0.57370
53 -5.6941 0.53648
54 -5.6850 0.47078
55 -5.6819 0.44950
56 -5.6770 0.41626
57 -5.6730 0.38971
58 -5.6703 0.37200
59 -5.6592 0.30402
60 -5.6571 0.29162
61 -5.6490 0.24653
62 -5.6408 0.20453
63 -5.6369 0.18561
64 -5.6305 0.15580
65 -5.6064 0.06347
66 -5.5936 0.02564
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.888 0.000 0.000 0.000 0.000 0.000 0.000
27.888 38.927 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.208 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.205
0.000 0.001 8.206 0.000 0.001 15.325 0.000 0.001
0.000 0.001 0.000 8.208 -0.000 0.000 15.327 -0.000
0.000 0.000 0.001 -0.000 8.205 0.001 -0.000 15.322
total augmentation occupancy for first ion, spin component: 1
1.502 0.194 -0.021 -0.000 0.011 0.003 0.003 -0.001
0.194 0.026 0.007 -0.008 -0.006 0.001 0.000 -0.001
-0.021 0.007 0.467 -0.007 -0.028 0.029 -0.000 -0.001
-0.000 -0.008 -0.007 0.428 0.007 -0.000 0.027 -0.000
0.011 -0.006 -0.028 0.007 0.524 -0.001 -0.000 0.032
0.003 0.001 0.029 -0.000 -0.001 0.002 -0.000 -0.000
0.003 0.000 -0.000 0.027 -0.000 -0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -231.96302 -259.87586 -92.80800 -100.27573 -51.22088 -72.01072
Hartree 746.83298 732.50816 795.08177 -66.14050 -24.40093 -58.77729
E(xc) -296.11051 -296.11834 -295.39339 -0.48410 -0.06808 0.08071
Local -1392.32554 -1339.40393 -1580.43499 171.08087 79.12544 126.11570
n-local -18.87734 -15.10620 -19.80252 4.59435 -0.20944 -4.25739
augment 11.57978 11.54610 11.42676 -0.02851 0.13096 0.25391
Kinetic 1162.94537 1146.02180 1163.92146 -7.70941 -3.02005 8.91391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0119678 -14.5219675 -12.1026285 1.0369691 0.3370144 0.3188326
in kB -3.8879399 -4.7003570 -3.9172843 0.3356381 0.1090822 0.1031973
external PRESSURE = -4.1685270 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.211E+01 -.202E+00 0.857E+01 -.210E+01 0.667E-01 -.874E+01 0.147E-01 0.182E+00 0.255E+00 -.192E-01 0.369E-02 0.930E-03
-.200E+02 -.169E+02 0.749E+02 0.179E+02 0.150E+02 -.699E+02 0.199E+01 0.194E+01 -.433E+01 0.175E-01 0.373E-02 0.302E-01
-.731E+01 0.247E+02 0.141E+01 0.788E+01 -.263E+02 -.125E+01 -.689E+00 0.191E+01 -.191E+00 -.224E-01 -.129E-01 -.952E-02
0.179E+02 -.176E+02 0.113E+02 -.281E+02 0.306E+02 -.172E+02 0.102E+02 -.131E+02 0.590E+01 -.299E-02 0.126E-02 0.725E-02
-.151E+01 -.533E+01 0.845E+01 0.128E+01 0.521E+01 -.894E+01 0.394E+00 0.157E+00 0.746E+00 -.144E-01 0.588E-02 0.156E-01
0.142E+02 0.438E+01 0.163E+02 -.201E+02 -.722E+01 -.322E+02 0.583E+01 0.279E+01 0.158E+02 -.195E-01 0.257E-01 -.273E-01
0.141E+02 -.174E+02 0.185E+02 -.255E+02 0.262E+02 -.284E+02 0.113E+02 -.883E+01 0.982E+01 0.257E-01 -.486E-02 -.101E-02
0.393E+01 0.306E+01 0.265E+02 -.313E+01 -.702E+01 -.424E+02 -.838E+00 0.409E+01 0.167E+02 -.100E-01 0.356E-02 0.262E-01
-.202E+02 0.617E+01 -.123E+01 0.354E+02 -.885E+01 -.771E+01 -.151E+02 0.269E+01 0.891E+01 0.858E-02 0.190E-02 0.812E-02
0.244E+02 0.206E+02 -.548E+02 -.266E+02 -.227E+02 0.602E+02 0.246E+01 0.238E+01 -.588E+01 0.341E-01 0.158E-01 -.646E-02
-.184E+02 -.421E+01 0.116E+02 0.191E+02 0.358E+01 -.115E+02 -.893E+00 0.731E+00 0.109E+00 0.341E-01 0.820E-02 -.282E-01
-.776E+01 0.312E+02 -.150E+02 0.812E+01 -.317E+02 0.149E+02 -.438E+00 0.860E+00 -.342E-01 0.195E-01 -.144E-01 0.641E-02
0.507E+01 -.434E+01 0.600E+00 -.593E+01 0.497E+01 0.389E+00 0.934E+00 -.718E+00 -.114E+01 -.703E-02 0.623E-02 -.115E-01
0.114E+01 -.165E+02 -.178E+02 -.116E+01 0.165E+02 0.173E+02 0.686E-01 0.316E-01 0.510E+00 -.115E-01 0.836E-02 0.171E-01
0.320E+02 -.450E+01 -.216E+02 -.365E+02 0.530E+01 0.242E+02 0.446E+01 -.817E+00 -.264E+01 -.936E-02 0.174E-02 0.810E-02
-.153E+01 -.239E+01 -.890E+00 0.150E+01 0.230E+01 0.910E+00 0.329E-02 0.232E-01 -.268E-02 0.577E-03 0.368E-03 0.505E-03
0.182E+01 0.227E+01 -.537E+00 -.188E+01 -.229E+01 0.540E+00 0.558E-02 0.715E-02 0.241E-01 -.519E-02 -.186E-02 0.114E-02
0.163E+01 -.156E+01 -.307E+01 -.165E+01 0.141E+01 0.293E+01 0.144E-01 -.155E-01 -.348E-01 -.819E-02 -.523E-02 -.712E-02
0.649E+01 -.167E+02 -.104E+01 -.671E+01 0.177E+02 0.127E+01 0.725E+00 -.325E+01 -.600E+00 -.848E-02 0.117E-02 -.173E-02
0.631E+00 -.650E+01 -.405E+01 -.498E+00 0.620E+01 0.391E+01 -.794E-01 0.719E-01 -.605E-01 0.489E-03 0.494E-02 0.149E-02
-.123E+01 -.417E+01 -.244E+01 0.123E+01 0.413E+01 0.244E+01 -.201E-01 0.104E-01 -.134E-01 0.248E-02 0.325E-02 -.150E-02
0.330E+01 -.874E+01 -.347E+02 -.348E+01 0.975E+01 0.388E+02 0.196E+00 -.117E+01 -.475E+01 -.182E-02 -.209E-02 -.713E-02
0.734E+00 0.687E+01 0.456E+01 -.514E+00 -.791E+01 -.471E+01 -.616E+00 0.298E+01 0.527E+00 -.103E-01 0.690E-02 -.247E-02
0.673E+01 0.200E+01 -.138E+01 -.648E+01 -.197E+01 0.136E+01 -.323E-01 -.957E-02 -.191E-01 -.786E-02 -.145E-02 -.267E-02
-.244E+02 0.186E+02 -.214E+02 0.278E+02 -.213E+02 0.244E+02 -.328E+01 0.278E+01 -.303E+01 -.247E-01 0.253E-01 -.305E-01
-.121E+02 -.620E+01 -.373E+02 0.140E+02 0.699E+01 0.423E+02 -.190E+01 -.732E+00 -.496E+01 -.633E-02 0.425E-02 -.110E-01
0.136E+02 -.215E+01 0.823E+01 -.161E+02 0.237E+01 -.877E+01 0.369E+01 -.310E+00 0.715E+00 0.442E-02 0.315E-02 -.402E-02
0.920E+00 -.324E+00 0.229E+01 -.902E+00 0.265E+00 -.225E+01 0.171E-02 -.490E-02 0.773E-02 0.449E-02 -.714E-02 0.521E-02
0.156E+01 -.468E+00 0.191E+01 -.156E+01 0.484E+00 -.191E+01 0.339E-02 0.139E-01 0.127E-01 0.295E-02 0.283E-02 0.477E-02
-.160E+01 -.375E+01 -.212E+01 0.146E+01 0.340E+01 0.197E+01 0.722E-02 -.308E-01 -.593E-01 0.174E-02 -.113E-02 -.265E-02
0.315E+01 0.140E+00 -.747E+00 -.304E+01 -.751E-01 0.738E+00 0.340E-01 0.169E-01 -.149E-01 -.133E-02 -.429E-03 -.752E-02
-.346E+01 -.529E+00 0.319E+01 0.345E+01 0.398E+00 -.300E+01 -.167E-01 -.769E-02 0.211E-01 -.111E-01 0.183E-02 -.174E-02
-.308E+00 0.476E+00 0.322E+01 0.352E+00 -.471E+00 -.320E+01 -.843E-02 0.113E-01 0.248E-01 -.274E-02 -.234E-02 0.696E-02
0.166E+01 -.271E+01 -.106E+01 -.166E+01 0.270E+01 0.106E+01 -.629E-03 -.374E-02 -.103E-01 -.263E-02 0.204E-02 -.258E-03
-.214E+01 -.392E+01 0.216E+01 0.202E+01 0.400E+01 -.225E+01 -.176E-01 0.265E-02 -.580E-01 -.254E-02 0.432E-02 -.386E-02
-.879E+01 -.344E+01 -.171E+02 0.941E+01 0.340E+01 0.191E+02 -.975E+00 -.136E+00 -.231E+01 0.527E-02 0.307E-02 -.119E-02
-.167E+02 0.153E+01 0.172E+02 0.183E+02 -.183E+01 -.184E+02 -.247E+01 0.444E+00 0.160E+01 0.537E-02 0.434E-02 -.494E-02
-.214E+02 0.295E+02 -.123E+02 0.244E+02 -.333E+02 0.140E+02 -.301E+01 0.390E+01 -.180E+01 0.517E-02 -.858E-02 0.612E-02
-----------------------------------------------------------------------------------------------
-.119E+02 0.968E+00 -.297E+02 0.355E-14 -.142E-13 0.675E-13 0.119E+02 -.106E+01 0.297E+02 -.371E-01 0.914E-01 -.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.005290 0.050170 0.093174
20.51790 2.98555 6.70334 -0.074723 0.087174 0.656720
8.63576 2.10780 10.74640 -0.145161 0.308907 -0.038337
21.91930 7.83007 1.22583 0.044555 -0.036013 0.021240
2.94143 15.20296 7.77203 0.143691 0.044368 0.274567
3.35485 11.92818 10.50475 -0.056658 -0.028249 -0.068153
15.06509 11.74340 9.24630 -0.027014 -0.038648 -0.037996
0.67070 9.97053 5.66718 -0.047100 0.136281 0.702214
11.64818 4.84029 3.10342 0.058419 0.013597 -0.029388
19.92784 2.53621 8.31196 0.280938 0.286937 -0.486999
16.77874 5.05984 12.32100 -0.234106 0.107275 0.141213
14.79744 2.54876 0.40037 -0.062188 0.336642 -0.065621
8.77142 8.01460 12.98106 0.068888 -0.081831 -0.167066
8.13199 10.34681 17.08825 0.034445 0.039455 0.034964
10.68083 5.01750 3.68042 -0.045597 -0.011101 -0.007300
10.02865 13.96087 1.05722 -0.033455 -0.062662 0.018047
6.06708 3.79486 2.14560 -0.051578 -0.016672 0.028163
3.58309 2.95006 10.69672 -0.018281 -0.167561 -0.185332
7.91344 4.83984 10.77430 0.504405 -2.237119 -0.372122
14.33705 5.74084 14.67912 0.053620 -0.229708 -0.197893
16.70910 9.51124 14.69100 -0.017411 -0.025125 -0.008515
0.62475 10.24945 6.80105 0.010958 -0.160104 -0.692662
8.10125 3.98154 10.63405 -0.406351 1.944114 0.370505
5.12069 7.66022 13.59879 0.204650 0.019671 -0.037790
15.77787 11.14105 9.90517 0.048112 0.092560 -0.043438
3.75823 12.08776 11.55656 -0.008030 0.058454 -0.012959
11.88443 7.30463 11.89411 1.221658 -0.090750 0.177431
15.08776 15.03067 6.79208 0.023029 -0.069960 0.060666
17.91445 8.91980 6.54460 0.010964 0.032733 0.023951
-0.53268 6.09935 8.93189 -0.139765 -0.384934 -0.206230
0.32466 9.59978 12.01530 0.140377 0.081171 -0.031651
6.73402 13.71089 8.52717 -0.045277 -0.136350 0.204852
2.31802 2.14449 3.51934 0.032574 0.013582 0.046553
2.27363 12.66729 0.61803 -0.004726 -0.009712 -0.011403
8.24725 11.27602 10.59938 -0.142773 0.086759 -0.161396
12.37457 7.33477 12.73615 -0.350456 -0.169549 -0.323891
12.70463 7.17637 11.46325 -0.928743 0.148269 0.387963
0.57600 6.98060 1.61909 -0.047181 0.067930 -0.056081
-----------------------------------------------------------------------------------
total drift: 0.017778 -0.005522 -0.005421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.7750760617 eV
energy without entropy= -53.3523091831 energy(sigma->0) = -54.30082044
d Force =-0.1167573E+00[-0.175E+00,-0.584E-01] d Energy =-0.1123663E+00-0.439E-02
d Force = 0.1077953E+01[ 0.128E+01, 0.879E+00] d Ewald = 0.1102472E+01-0.245E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.736E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 84.8891
eigenvalue spectrum of G is870.1942210.2776 93.2375 17.8020 17.8020 14.4756 14.4756 13.9699 7.2305 5.2666
5.2666 1.7276 0.8289 0.3906 0.3906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2997974E+00 (-0.1373127E+02)
number of electron 88.0000035 magnetization
augmentation part 1.9294571 magnetization
free energy = -0.544752764382E+02 energy without entropy= -0.530453479334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1123112E+02 (-0.3241471E+01)
number of electron 87.9999972 magnetization
augmentation part 1.0564604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0563
0.0563
free energy = -0.657063921737E+02 energy without entropy= -0.653860777975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6153833E+01 (-0.9120118E+00)
number of electron 88.0000080 magnetization
augmentation part 1.9321257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0617
0.0617 0.0617
free energy = -0.595525589390E+02 energy without entropy= -0.589236276821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2462105E+01 (-0.1220588E+01)
number of electron 88.0000049 magnetization
augmentation part 2.9996658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0676
0.0841 0.0594 0.0594
free energy = -0.570904537737E+02 energy without entropy= -0.567188830923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8216706E+00 (-0.1250513E+01)
number of electron 88.0000033 magnetization
augmentation part 0.8181940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
0.1203 0.0564 0.0564 0.0248
free energy = -0.562687832038E+02 energy without entropy= -0.553912446968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1151390E+01 (-0.5688679E+00)
number of electron 88.0000017 magnetization
augmentation part 1.7405530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0626
0.1032 0.1032 0.0433 0.0433 0.0200
free energy = -0.551173927847E+02 energy without entropy= -0.542689440556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3881499E+00 (-0.3694947E+00)
number of electron 88.0000088 magnetization
augmentation part 2.0296115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0681
0.1324 0.1324 0.0582 0.0351 0.0351 0.0157
free energy = -0.547292428602E+02 energy without entropy= -0.537165348986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6726539E-01 (-0.2602416E+00)
number of electron 88.0000033 magnetization
augmentation part 2.1371238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0857
0.1987 0.1987 0.0813 0.0349 0.0349 0.0357 0.0157
free energy = -0.546619774749E+02 energy without entropy= -0.536744025900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1870808E+00 (-0.3313585E+00)
number of electron 88.0000024 magnetization
augmentation part 1.5046397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0928
0.2447 0.2447 0.0713 0.0713 0.0338 0.0338 0.0274 0.0156
free energy = -0.548490583064E+02 energy without entropy= -0.536377395429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1900646E+00 (-0.2946665E+00)
number of electron 88.0000036 magnetization
augmentation part 1.3860802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0916
0.2511 0.2511 0.1088 0.0545 0.0545 0.0318 0.0318 0.0252 0.0156
free energy = -0.546589937365E+02 energy without entropy= -0.533273298858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3007230E-01 (-0.2314837E+00)
number of electron 88.0000012 magnetization
augmentation part 1.9522942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1046
0.3845 0.1996 0.1996 0.0644 0.0644 0.0328 0.0328 0.0333 0.0155 0.0189
free energy = -0.546890660320E+02 energy without entropy= -0.535654531808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2879566E+00 (-0.9952753E-01)
number of electron 88.0000033 magnetization
augmentation part 1.8783612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1026
0.3849 0.1900 0.1900 0.0848 0.0848 0.0606 0.0326 0.0326 0.0332 0.0155
0.0190
free energy = -0.544011094477E+02 energy without entropy= -0.530798260341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 13) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1043913E+00 (-0.7325491E-01)
number of electron 88.0000030 magnetization
augmentation part 1.8866123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1114
0.3114 0.3114 0.2056 0.2056 0.0668 0.0668 0.0325 0.0325 0.0372 0.0328
0.0155 0.0189
free energy = -0.545055007821E+02 energy without entropy= -0.532066611939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6028516E-01 (-0.8913993E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8060613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1375
0.5028 0.5028 0.2139 0.2139 0.0689 0.0689 0.0545 0.0326 0.0326 0.0321
0.0303 0.0155 0.0189
free energy = -0.545657859420E+02 energy without entropy= -0.532781062319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 15) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2671021E-01 (-0.1226484E+00)
number of electron 88.0000034 magnetization
augmentation part 2.0666447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
0.5762 0.5762 0.2141 0.2141 0.0833 0.0650 0.0650 0.0458 0.0327 0.0327
0.0306 0.0306 0.0155 0.0189
free energy = -0.545924961473E+02 energy without entropy= -0.532508164125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1168743E+00 (-0.6351756E-01)
number of electron 88.0000036 magnetization
augmentation part 1.9454716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1450
0.6072 0.6072 0.2174 0.2174 0.1157 0.0874 0.0604 0.0604 0.0401 0.0327
0.0327 0.0308 0.0308 0.0155 0.0189
free energy = -0.544756218112E+02 energy without entropy= -0.531861394417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1549080E-02 (-0.4262649E-01)
number of electron 88.0000037 magnetization
augmentation part 1.9725209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.6517 0.6517 0.2498 0.2498 0.1568 0.0966 0.0633 0.0633 0.0511 0.0406
0.0327 0.0327 0.0307 0.0307 0.0155 0.0189
free energy = -0.544771708913E+02 energy without entropy= -0.531808784669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 18) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3468528E-02 (-0.3187116E-01)
number of electron 88.0000039 magnetization
augmentation part 1.9521121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1556
0.6875 0.6875 0.2788 0.2788 0.1633 0.1128 0.0681 0.0621 0.0621 0.0327
0.0327 0.0433 0.0389 0.0307 0.0307 0.0155 0.0189
free energy = -0.544737023635E+02 energy without entropy= -0.531010125402E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2424493E-02 (-0.2468205E-01)
number of electron 88.0000039 magnetization
augmentation part 1.9416358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1632
0.7443 0.7443 0.3002 0.3002 0.2025 0.1433 0.0871 0.0632 0.0632 0.0536
0.0155 0.0189 0.0327 0.0327 0.0407 0.0306 0.0306 0.0348
free energy = -0.544712778708E+02 energy without entropy= -0.531388516126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1168105E-02 (-0.1345320E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8804622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1715
0.7850 0.7850 0.4626 0.2476 0.2476 0.1440 0.0992 0.0752 0.0624 0.0624
0.0508 0.0155 0.0189 0.0327 0.0327 0.0406 0.0306 0.0306 0.0345
free energy = -0.544724459760E+02 energy without entropy= -0.530449217081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6495464E-05 (-0.9221755E-02)
number of electron 88.0000039 magnetization
augmentation part 1.9553336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1786
0.8187 0.8187 0.6195 0.2518 0.2518 0.1306 0.1306 0.0801 0.0692 0.0600
0.0600 0.0155 0.0189 0.0327 0.0327 0.0448 0.0411 0.0307 0.0307 0.0336
free energy = -0.544724524715E+02 energy without entropy= -0.530834496992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5888121E-02 (-0.7672566E-02)
number of electron 88.0000036 magnetization
augmentation part 1.9194975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1941
0.9166 0.9166 0.7551 0.2680 0.2680 0.1612 0.1612 0.0972 0.0778 0.0626
0.0626 0.0519 0.0155 0.0189 0.0327 0.0327 0.0413 0.0413 0.0306 0.0306
0.0339
free energy = -0.544665643505E+02 energy without entropy= -0.531028994645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6394581E-02 (-0.7116769E-02)
number of electron 88.0000037 magnetization
augmentation part 1.9963306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2056
1.0891 1.0891 0.5894 0.3507 0.2626 0.2626 0.1475 0.1255 0.0871 0.0641
0.0641 0.0610 0.0535 0.0155 0.0189 0.0327 0.0327 0.0405 0.0405 0.0306
0.0306 0.0337
free energy = -0.544729589315E+02 energy without entropy= -0.531183489444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3426699E-02 (-0.6589088E-02)
number of electron 88.0000037 magnetization
augmentation part 1.9474349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2164
1.2284 1.2284 0.5042 0.5042 0.2656 0.2656 0.1581 0.1283 0.1003 0.0742
0.0681 0.0621 0.0621 0.0512 0.0155 0.0189 0.0327 0.0327 0.0405 0.0405
0.0306 0.0306 0.0337
free energy = -0.544695322325E+02 energy without entropy= -0.530984021626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1025292E-02 (-0.7607606E-02)
number of electron 88.0000039 magnetization
augmentation part 1.9199551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2188
1.2872 1.2872 0.5223 0.5223 0.2670 0.2670 0.1896 0.1254 0.1254 0.0830
0.0700 0.0627 0.0627 0.0155 0.0534 0.0508 0.0189 0.0327 0.0327 0.0406
0.0406 0.0306 0.0306 0.0338
free energy = -0.544705575246E+02 energy without entropy= -0.530486944335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2586945E-02 (-0.3688909E-02)
number of electron 88.0000039 magnetization
augmentation part 1.9128552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.3316 1.3316 0.5045 0.5045 0.3353 0.2652 0.2652 0.1465 0.1465 0.1053
0.0825 0.0631 0.0631 0.0659 0.0155 0.0540 0.0189 0.0497 0.0327 0.0327
0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544679705797E+02 energy without entropy= -0.530770519620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2916316E-02 (-0.2352549E-02)
number of electron 88.0000038 magnetization
augmentation part 1.9006334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
1.7666 1.0818 0.5493 0.5493 0.5408 0.2658 0.2658 0.1711 0.1259 0.1259
0.0854 0.0670 0.0670 0.0629 0.0629 0.0155 0.0526 0.0189 0.0488 0.0327
0.0327 0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544708868956E+02 energy without entropy= -0.530560670037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1388154E-02 (-0.1778495E-02)
number of electron 88.0000037 magnetization
augmentation part 1.8994763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2354
1.8269 1.0763 0.5668 0.5668 0.5430 0.2651 0.2651 0.1767 0.1326 0.1326
0.0954 0.0756 0.0704 0.0627 0.0627 0.0593 0.0155 0.0189 0.0530 0.0327
0.0327 0.0486 0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544694987418E+02 energy without entropy= -0.530584376122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6445835E-03 (-0.9353926E-03)
number of electron 88.0000038 magnetization
augmentation part 1.8891877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2329
1.8280 1.1022 0.5761 0.5761 0.5391 0.2643 0.2643 0.1909 0.1491 0.1491
0.1059 0.0763 0.0763 0.0634 0.0634 0.0155 0.0598 0.0598 0.0189 0.0327
0.0327 0.0516 0.0484 0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544701433253E+02 energy without entropy= -0.530487356543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2732636E-03 (-0.6342855E-03)
number of electron 88.0000038 magnetization
augmentation part 1.8944300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
1.7910 1.1750 0.6043 0.6043 0.5396 0.2651 0.2651 0.2738 0.1723 0.1470
0.1140 0.1140 0.0850 0.0674 0.0674 0.0628 0.0628 0.0155 0.0189 0.0327
0.0327 0.0548 0.0524 0.0485 0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544704165889E+02 energy without entropy= -0.530515286554E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 31) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5934643E-03 (-0.5029871E-03)
number of electron 88.0000038 magnetization
augmentation part 1.8959198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.7896 1.2095 0.6590 0.6590 0.5678 0.2639 0.2639 0.2652 0.2652 0.1795
0.1233 0.1233 0.0874 0.0794 0.0696 0.0629 0.0629 0.0155 0.0616 0.0189
0.0327 0.0327 0.0544 0.0517 0.0485 0.0406 0.0406 0.0306 0.0306 0.0337
free energy = -0.544710100531E+02 energy without entropy= -0.530609525343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6831387E-03 (-0.6697928E-03)
number of electron 88.0000037 magnetization
augmentation part 1.9049904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2516
1.8825 1.0833 0.7732 0.7449 0.7449 0.3355 0.3355 0.2659 0.2659 0.1778
0.1251 0.1251 0.1043 0.0804 0.0155 0.0189 0.0742 0.0630 0.0630 0.0626
0.0626 0.0327 0.0327 0.0306 0.0306 0.0337 0.0406 0.0406 0.0484 0.0533
0.0516
free energy = -0.544716931918E+02 energy without entropy= -0.530613143180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 33) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.5617476E-03 (-0.5899872E-03)
number of electron 88.0000037 magnetization
augmentation part 1.9049391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2639
2.0225 1.0857 1.0857 0.7584 0.7584 0.3665 0.3665 0.2663 0.2663 0.1785
0.1328 0.1180 0.1180 0.0865 0.0831 0.0701 0.0674 0.0629 0.0629 0.0155
0.0189 0.0595 0.0327 0.0327 0.0306 0.0306 0.0337 0.0406 0.0406 0.0485
0.0534 0.0515
free energy = -0.544722549394E+02 energy without entropy= -0.530596355702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2817224E-03 (-0.3183324E-03)
number of electron 88.0000037 magnetization
augmentation part 1.9150213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2649
2.0432 1.1709 1.1709 0.7477 0.7477 0.3746 0.3746 0.2670 0.2670 0.1807
0.1309 0.1271 0.1271 0.1103 0.0801 0.0801 0.0688 0.0629 0.0629 0.0155
0.0189 0.0624 0.0327 0.0327 0.0306 0.0306 0.0337 0.0406 0.0406 0.0569
0.0484 0.0530 0.0510
free energy = -0.544725366618E+02 energy without entropy= -0.530674318535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4731187E-04 (-0.2806328E-03)
number of electron 88.0000037 magnetization
augmentation part 1.9158607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.9753 1.2531 1.2531 0.7444 0.7444 0.4029 0.4029 0.2685 0.2685 0.2476
0.1647 0.1647 0.1216 0.1216 0.0904 0.0810 0.0155 0.0746 0.0189 0.0630
0.0630 0.0645 0.0645 0.0327 0.0327 0.0306 0.0306 0.0337 0.0406 0.0406
0.0570 0.0484 0.0533 0.0513
free energy = -0.544725839737E+02 energy without entropy= -0.530681234238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8499325E-04 (-0.1868255E-03)
number of electron 88.0000038 magnetization
augmentation part 1.9116204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2782
1.7687 1.7687 0.9790 0.8169 0.8169 0.5110 0.5110 0.3641 0.2666 0.2666
0.1687 0.1634 0.1226 0.1226 0.1051 0.0896 0.0827 0.0155 0.0189 0.0729
0.0629 0.0629 0.0672 0.0327 0.0327 0.0627 0.0306 0.0306 0.0337 0.0406
0.0406 0.0565 0.0484 0.0531 0.0512
free energy = -0.544726689669E+02 energy without entropy= -0.530642743535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2975891E-03 (-0.2071776E-03)
number of electron 88.0000038 magnetization
augmentation part 1.9028400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
1.9112 1.6878 0.9674 0.9674 0.8066 0.5913 0.5913 0.3626 0.2661 0.2661
0.2567 0.1767 0.1449 0.1214 0.1214 0.0999 0.0810 0.0810 0.0155 0.0189
0.0715 0.0630 0.0630 0.0643 0.0643 0.0327 0.0327 0.0306 0.0306 0.0337
0.0406 0.0406 0.0564 0.0484 0.0532 0.0512
free energy = -0.544729665560E+02 energy without entropy= -0.530590298323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4599136E-03 (-0.1654136E-03)
number of electron 88.0000038 magnetization
augmentation part 1.9055711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
2.0808 1.5249 1.0579 1.0579 0.7557 0.6150 0.6150 0.3293 0.3154 0.2660
0.2660 0.1764 0.1461 0.1223 0.1223 0.1021 0.0155 0.0189 0.0814 0.0814
0.0327 0.0327 0.0730 0.0630 0.0630 0.0647 0.0647 0.0306 0.0306 0.0337
0.0406 0.0406 0.0588 0.0565 0.0484 0.0532 0.0512
free energy = -0.544734264696E+02 energy without entropy= -0.530630654896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 39) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5627007E-04 (-0.1241680E-03)
number of electron 88.0000038 magnetization
augmentation part 1.9052414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.3736 2.3736 1.1962 0.8433 0.8433 0.6465 0.6465 0.3892 0.3892 0.2662
0.2662 0.2851 0.1754 0.1459 0.1218 0.1218 0.0994 0.0822 0.0822 0.0155
0.0189 0.0721 0.0630 0.0630 0.0327 0.0327 0.0306 0.0306 0.0337 0.0406
0.0406 0.0653 0.0638 0.0484 0.0512 0.0531 0.0568 0.0559
free energy = -0.544734827397E+02 energy without entropy= -0.530596790208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4458414E-03 (-0.8417017E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9003743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
2.9198 2.1737 1.0745 1.0745 0.7143 0.7143 0.5857 0.5857 0.3771 0.3771
0.2663 0.2663 0.2476 0.1765 0.1453 0.1218 0.1218 0.0998 0.0821 0.0821
0.0155 0.0189 0.0722 0.0630 0.0630 0.0327 0.0327 0.0306 0.0306 0.0337
0.0406 0.0406 0.0651 0.0639 0.0484 0.0512 0.0531 0.0567 0.0558
free energy = -0.544739285811E+02 energy without entropy= -0.530569899208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 41) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1835839E-03 (-0.1055145E-03)
number of electron 88.0000038 magnetization
augmentation part 1.8997688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3500
3.2914 2.2347 1.0991 1.0991 0.7432 0.7432 0.6138 0.6138 0.4074 0.4074
0.2663 0.2663 0.2586 0.2586 0.1764 0.1453 0.1218 0.1218 0.0998 0.0821
0.0821 0.0155 0.0189 0.0721 0.0630 0.0630 0.0327 0.0327 0.0306 0.0306
0.0337 0.0406 0.0406 0.0652 0.0639 0.0484 0.0512 0.0531 0.0567 0.0558
free energy = -0.544741121650E+02 energy without entropy= -0.530549691623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 42) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2852161E-03 (-0.9833321E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9042562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
3.2380 2.2858 1.1363 1.1363 0.7247 0.7247 0.7160 0.7160 0.6611 0.3801
0.3801 0.3141 0.2663 0.2663 0.2508 0.1765 0.1453 0.1218 0.1218 0.0998
0.0821 0.0821 0.0155 0.0189 0.0722 0.0630 0.0630 0.0327 0.0327 0.0306
0.0306 0.0337 0.0406 0.0406 0.0652 0.0639 0.0484 0.0512 0.0531 0.0567
0.0558
free energy = -0.544743973810E+02 energy without entropy= -0.530574303338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 43) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1312627E-03 (-0.6974593E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9026140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
3.6897 2.4279 1.2115 1.2115 0.7570 0.7570 0.7349 0.7349 0.5092 0.5092
0.3758 0.3758 0.2663 0.2663 0.2496 0.2496 0.1764 0.1453 0.1218 0.1218
0.0998 0.0821 0.0821 0.0155 0.0189 0.0722 0.0630 0.0630 0.0327 0.0327
0.0306 0.0306 0.0337 0.0406 0.0406 0.0652 0.0639 0.0484 0.0512 0.0531
0.0567 0.0558
free energy = -0.544745286437E+02 energy without entropy= -0.530561835907E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 44) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1568055E-03 (-0.6376022E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9005711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3988
4.0368 2.4440 1.2872 1.2872 0.7446 0.7446 0.7037 0.6799 0.6799 0.5246
0.5246 0.3707 0.3707 0.2663 0.2663 0.2604 0.2604 0.1765 0.1453 0.1218
0.1218 0.0998 0.0821 0.0821 0.0155 0.0189 0.0722 0.0630 0.0630 0.0327
0.0327 0.0306 0.0306 0.0337 0.0406 0.0406 0.0652 0.0639 0.0484 0.0512
0.0531 0.0567 0.0558
free energy = -0.544746854492E+02 energy without entropy= -0.530550814454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 45) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1194230E-03 (-0.6486304E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9025820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4107
4.1820 2.4748 1.3433 1.3433 0.8174 0.8174 0.7642 0.6803 0.6803 0.5617
0.5617 0.3694 0.3694 0.3536 0.2663 0.2663 0.2740 0.2475 0.1765 0.1453
0.1218 0.1218 0.0998 0.0821 0.0821 0.0155 0.0189 0.0722 0.0630 0.0630
0.0327 0.0327 0.0306 0.0306 0.0337 0.0406 0.0406 0.0652 0.0639 0.0484
0.0512 0.0531 0.0567 0.0558
free energy = -0.544748048722E+02 energy without entropy= -0.530562163948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 46) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.9495455E-04 (-0.5576659E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9037323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
4.7148 2.5005 1.4193 1.0517 1.0517 0.7091 0.7091 0.4702 0.4702 0.4606
0.3961 0.3961 0.3777 0.2228 0.1821 0.1568 0.1402 0.0995 0.0909 0.0146
0.0146 0.0175 0.0149 0.0740 0.0740 0.0727 0.0287 0.0322 0.0339 0.0389
0.0389 0.0425 0.0655 0.0624 0.0489 0.0590 0.0563 0.0563 0.0532 0.0514
free energy = -0.544748998268E+02 energy without entropy= -0.530568099787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 47) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8980054E-04 (-0.5621358E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9021261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
5.0595 2.6470 1.4717 1.1192 1.1192 0.7038 0.7038 0.5289 0.5289 0.4614
0.4021 0.4021 0.3942 0.2172 0.1940 0.1940 0.1648 0.1381 0.1069 0.0936
0.0150 0.0150 0.0142 0.0190 0.0269 0.0341 0.0341 0.0748 0.0707 0.0680
0.0680 0.0397 0.0427 0.0465 0.0613 0.0613 0.0490 0.0507 0.0536 0.0575
0.0562
free energy = -0.544749896273E+02 energy without entropy= -0.530560690215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 48) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.6939931E-04 (-0.4854314E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9022976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
5.4653 2.6098 1.4473 1.2343 1.2343 0.7065 0.7065 0.6025 0.6025 0.4594
0.4173 0.4173 0.3617 0.2852 0.2398 0.2398 0.2332 0.1595 0.1397 0.0970
0.0890 0.0119 0.0140 0.0169 0.0169 0.0733 0.0733 0.0266 0.0723 0.0342
0.0342 0.0665 0.0401 0.0425 0.0618 0.0553 0.0553 0.0506 0.0518 0.0518
0.0575 0.0561
free energy = -0.544750590266E+02 energy without entropy= -0.530560774499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5720422E-04 (-0.4877948E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9020212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
5.3773 2.6349 1.5009 1.2114 1.2114 0.5717 0.6952 0.6952 0.6151 0.6151
0.4509 0.4108 0.4108 0.3561 0.3561 0.3010 0.2339 0.1617 0.1342 0.1246
0.1165 0.0945 0.0132 0.0148 0.0148 0.0259 0.0259 0.0250 0.0766 0.0712
0.0712 0.0339 0.0373 0.0373 0.0433 0.0663 0.0625 0.0489 0.0514 0.0581
0.0539 0.0555 0.0555
free energy = -0.544751162309E+02 energy without entropy= -0.530559945456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 50) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3895786E-04 (-0.4213619E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9019620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
5.4288 2.6394 1.9489 1.4967 1.1102 0.7066 0.7066 0.6870 0.6870 0.3435
0.3435 0.4537 0.4537 0.4298 0.3859 0.3859 0.3169 0.2273 0.1615 0.1405
0.1405 0.1035 0.0908 0.0125 0.0142 0.0157 0.0195 0.0251 0.0295 0.0728
0.0728 0.0719 0.0342 0.0395 0.0432 0.0432 0.0671 0.0623 0.0486 0.0590
0.0578 0.0557 0.0534 0.0515
free energy = -0.544751551887E+02 energy without entropy= -0.530558380998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 51) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4243621E-04 (-0.3207202E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9020253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
5.4407 2.3194 1.6507 0.6702 0.6019 0.6019 0.5675 0.4308 0.4308 0.3592
0.3592 0.3291 0.3291 0.2771 0.1717 0.1717 0.1473 0.1296 0.0937 0.0809
0.0739 0.0739 0.0116 0.0154 0.0205 0.0205 0.0706 0.0233 0.0324 0.0324
0.0365 0.0395 0.0395 0.0638 0.0578 0.0553 0.0553 0.0521 0.0488 0.0496
free energy = -0.544751976249E+02 energy without entropy= -0.530558783652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 52) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3174359E-04 (-0.3180455E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9018450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
5.3017 2.4809 1.6321 0.6930 0.6486 0.6486 0.4658 0.4658 0.5751 0.5301
0.4052 0.4052 0.3697 0.3017 0.3017 0.1747 0.1642 0.1376 0.1001 0.0847
0.0751 0.0751 0.0117 0.0730 0.0166 0.0219 0.0219 0.0678 0.0229 0.0312
0.0312 0.0375 0.0375 0.0374 0.0622 0.0480 0.0496 0.0519 0.0573 0.0554
0.0554
free energy = -0.544752293685E+02 energy without entropy= -0.530557177302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 53) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3496348E-04 (-0.3090856E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9019034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4174
5.4437 2.5404 1.5656 0.6024 0.6024 0.7010 0.6655 0.6655 0.5328 0.5328
0.3995 0.3995 0.3710 0.2991 0.2991 0.3123 0.1664 0.1664 0.1370 0.1025
0.0844 0.0776 0.0728 0.0728 0.0092 0.0117 0.0166 0.0228 0.0279 0.0279
0.0703 0.0381 0.0381 0.0353 0.0380 0.0640 0.0474 0.0574 0.0556 0.0556
0.0514 0.0514
free energy = -0.544752643320E+02 energy without entropy= -0.530556757378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3134590E-04 (-0.3048651E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9019272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4423
5.4847 2.4471 1.6216 1.1975 1.1975 0.6847 0.6847 0.7035 0.5975 0.4691
0.4691 0.3781 0.3781 0.3617 0.3119 0.2079 0.2079 0.1495 0.1495 0.1490
0.1237 0.0908 0.0111 0.0148 0.0148 0.0171 0.0742 0.0742 0.0801 0.0232
0.0705 0.0336 0.0361 0.0361 0.0643 0.0434 0.0434 0.0470 0.0576 0.0555
0.0555 0.0502 0.0524
free energy = -0.544752956779E+02 energy without entropy= -0.530556389497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3221354E-04 (-0.3104787E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9018894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4659
5.7255 2.2929 1.8382 1.8382 1.4229 0.7184 0.7184 0.6936 0.5765 0.4699
0.3875 0.3875 0.3937 0.3937 0.3909 0.2878 0.2750 0.1699 0.1699 0.0645
0.0645 0.1393 0.1017 0.0108 0.0140 0.0140 0.0166 0.0233 0.0838 0.0718
0.0718 0.0755 0.0701 0.0331 0.0355 0.0390 0.0390 0.0639 0.0473 0.0498
0.0575 0.0556 0.0556 0.0519
free energy = -0.544753278914E+02 energy without entropy= -0.530556045543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 56) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3127153E-04 (-0.3106539E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9018902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
3.1382 2.0237 2.0237 1.0100 0.8062 0.6056 0.6056 0.2865 0.3815 0.3815
0.3860 0.3252 0.2840 0.2840 0.2401 0.1848 0.1494 0.1494 0.0186 0.1188
0.1188 0.1045 0.0108 0.0128 0.0187 0.0187 0.0806 0.0806 0.0369 0.0369
0.0394 0.0440 0.0681 0.0681 0.0651 0.0501 0.0578 0.0528 0.0528 0.0555
free energy = -0.544753591630E+02 energy without entropy= -0.530555711346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 57) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2496044E-04 (-0.2674970E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3704
3.1486 2.1418 2.1418 1.0159 0.7785 0.7629 0.7629 0.5742 0.1854 0.3920
0.3766 0.3766 0.2667 0.2667 0.2507 0.1782 0.0280 0.1585 0.1451 0.1182
0.1182 0.1047 0.0110 0.0128 0.0181 0.0181 0.0836 0.0802 0.0682 0.0682
0.0367 0.0367 0.0403 0.0403 0.0651 0.0457 0.0500 0.0524 0.0577 0.0550
0.0550
free energy = -0.544753841234E+02 energy without entropy= -0.530555869733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3023520E-04 (-0.2992502E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9017151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3455
3.1031 1.3648 1.3648 0.9601 0.7536 0.7536 0.7757 0.6125 0.6125 0.5846
0.3906 0.3906 0.3398 0.3398 0.2567 0.1939 0.1939 0.1791 0.1610 0.1162
0.1162 0.0943 0.0109 0.0109 0.0137 0.0137 0.0235 0.0235 0.0812 0.0736
0.0361 0.0404 0.0404 0.0653 0.0606 0.0606 0.0451 0.0451 0.0564 0.0512
0.0512 0.0519
free energy = -0.544754143586E+02 energy without entropy= -0.530554411231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 59) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2418985E-04 (-0.2724454E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9017539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
3.5449 2.1161 1.6509 0.9674 0.9674 0.9886 0.7783 0.7783 0.5844 0.4782
0.4782 0.4019 0.3773 0.3311 0.3311 0.2161 0.2161 0.1778 0.1597 0.1470
0.1048 0.1048 0.0987 0.0812 0.0107 0.0114 0.0160 0.0185 0.0739 0.0251
0.0690 0.0300 0.0350 0.0425 0.0425 0.0415 0.0634 0.0459 0.0584 0.0566
0.0550 0.0519 0.0498
free energy = -0.544754385485E+02 energy without entropy= -0.530553564294E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3447532E-04 (-0.3485497E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
3.5073 2.2205 2.2205 1.4514 0.7940 0.7940 0.6598 0.6598 0.3561 0.3561
0.4818 0.4818 0.3909 0.3683 0.3683 0.2962 0.2962 0.2043 0.0643 0.0643
0.1677 0.1529 0.1321 0.1004 0.0110 0.0123 0.0123 0.0182 0.0244 0.0811
0.0747 0.0729 0.0729 0.0342 0.0380 0.0380 0.0411 0.0645 0.0461 0.0584
0.0567 0.0550 0.0520 0.0512
free energy = -0.544754730238E+02 energy without entropy= -0.530551985682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 61) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2223409E-04 (-0.3133750E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3333
2.5870 1.7497 1.2779 1.0626 1.0626 0.6152 0.5340 0.4633 0.4120 0.3493
0.3493 0.2593 0.2593 0.2890 0.2890 0.0807 0.1631 0.1631 0.1598 0.1020
0.1020 0.1366 0.0957 0.0106 0.0133 0.0174 0.0174 0.0814 0.0320 0.0442
0.0442 0.0705 0.0440 0.0649 0.0528 0.0528 0.0515 0.0598 0.0556 0.0567
free energy = -0.544754952579E+02 energy without entropy= -0.530552471640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 62) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2402798E-04 (-0.2662298E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3572
3.2898 2.4046 1.1065 1.1065 0.6600 0.7514 0.5183 0.5183 0.1676 0.4124
0.3877 0.3386 0.3386 0.2180 0.2180 0.2955 0.2554 0.2554 0.1635 0.1375
0.1173 0.0744 0.0744 0.0925 0.0105 0.0124 0.0173 0.0173 0.0825 0.0282
0.0360 0.0360 0.0444 0.0444 0.0662 0.0662 0.0506 0.0612 0.0537 0.0587
0.0562
free energy = -0.544755192858E+02 energy without entropy= -0.530549545009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 63) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2092856E-04 (-0.2925533E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
3.1639 2.6281 0.9820 0.9820 0.5896 0.7798 0.6380 0.5145 0.5145 0.4091
0.3920 0.3920 0.1896 0.1896 0.2856 0.2856 0.2813 0.2813 0.0857 0.1898
0.1601 0.1485 0.1171 0.0925 0.0104 0.0126 0.0148 0.0180 0.0279 0.0833
0.0354 0.0385 0.0443 0.0663 0.0663 0.0644 0.0595 0.0595 0.0490 0.0566
0.0511 0.0534
free energy = -0.544755402144E+02 energy without entropy= -0.530551252418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 64) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2735553E-04 (-0.2431641E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9017166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3906
3.6749 2.4988 1.0709 1.0878 1.0878 0.8920 0.6361 0.6361 0.6035 0.4227
0.4227 0.3905 0.3905 0.3721 0.2804 0.2804 0.2348 0.2348 0.1760 0.1577
0.1388 0.1388 0.0075 0.0932 0.0116 0.0116 0.0146 0.0232 0.0232 0.0836
0.0350 0.0359 0.0419 0.0674 0.0674 0.0626 0.0626 0.0641 0.0455 0.0503
0.0586 0.0534 0.0558
free energy = -0.544755675699E+02 energy without entropy= -0.530551066980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2522546E-04 (-0.2462952E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
3.8759 2.4241 0.8325 0.8325 0.9182 0.6962 0.6962 0.6619 0.6619 0.5922
0.4713 0.4149 0.4149 0.3699 0.3470 0.2640 0.2640 0.2190 0.2190 0.1517
0.1517 0.1732 0.1501 0.1037 0.0140 0.0140 0.0107 0.0119 0.0225 0.0225
0.0888 0.0773 0.0367 0.0367 0.0399 0.0455 0.0668 0.0668 0.0503 0.0621
0.0590 0.0590 0.0535 0.0554
free energy = -0.544755927954E+02 energy without entropy= -0.530550500368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 66) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2149268E-04 (-0.2374314E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
3.9996 2.4070 1.5132 0.7446 0.6978 0.6978 0.5750 0.5228 0.5228 0.3031
0.3855 0.3855 0.3703 0.2559 0.2559 0.3041 0.2400 0.2400 0.1666 0.1666
0.0134 0.1157 0.0985 0.0053 0.0053 0.0109 0.0161 0.0184 0.0821 0.0304
0.0335 0.0403 0.0705 0.0627 0.0614 0.0614 0.0478 0.0530 0.0556 0.0581
free energy = -0.544756142881E+02 energy without entropy= -0.530549872210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 67) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2441071E-04 (-0.2427050E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
4.0034 2.2261 1.5132 0.7433 0.6441 0.6441 0.6127 0.6127 0.3782 0.5742
0.3803 0.3803 0.3476 0.3476 0.2579 0.2579 0.2556 0.2556 0.1708 0.1708
0.0200 0.1194 0.0990 0.0104 0.0104 0.0105 0.0162 0.0182 0.0822 0.0714
0.0303 0.0343 0.0396 0.0619 0.0619 0.0611 0.0499 0.0552 0.0552 0.0536
0.0556
free energy = -0.544756386988E+02 energy without entropy= -0.530545940459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 68) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1564104E-04 (-0.2294826E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
4.0439 3.1021 1.4946 0.7295 0.7295 0.7331 0.6028 0.6028 0.5793 0.1727
0.1727 0.3955 0.3955 0.3623 0.3623 0.2459 0.2459 0.2672 0.2672 0.1701
0.1701 0.1220 0.1004 0.0824 0.0063 0.0102 0.0088 0.0160 0.0183 0.0735
0.0337 0.0337 0.0398 0.0398 0.0442 0.0662 0.0611 0.0611 0.0562 0.0562
0.0526 0.0553
free energy = -0.544756543398E+02 energy without entropy= -0.530546180840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 69) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1807583E-04 (-0.2083950E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4101
4.4067 2.8669 1.5694 0.8518 0.7200 0.7200 0.6698 0.6698 0.5841 0.3030
0.3030 0.3876 0.3876 0.3726 0.3726 0.2454 0.2454 0.2353 0.2353 0.2308
0.1503 0.0030 0.0950 0.0950 0.1013 0.0096 0.0113 0.0164 0.0180 0.0821
0.0319 0.0319 0.0696 0.0696 0.0414 0.0473 0.0473 0.0438 0.0628 0.0628
0.0526 0.0579 0.0552
free energy = -0.544756724156E+02 energy without entropy= -0.530544870961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 70) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1597100E-04 (-0.2085896E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
4.5013 2.8064 1.4749 0.8873 0.8418 0.8418 0.5986 0.5986 0.5887 0.3475
0.3475 0.4054 0.3790 0.3485 0.3485 0.2789 0.2789 0.2661 0.2661 0.2108
0.1907 0.1087 0.1087 0.1030 0.0918 0.0862 0.0068 0.0068 0.0101 0.0170
0.0170 0.0738 0.0296 0.0296 0.0335 0.0424 0.0424 0.0638 0.0584 0.0584
0.0525 0.0525 0.0557 0.0557
free energy = -0.544756883867E+02 energy without entropy= -0.530544251299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 71) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1781870E-04 (-0.2011073E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
3.8555 2.8463 1.0119 0.7879 0.7879 0.6909 0.6909 0.4947 0.4097 0.4097
0.4085 0.3466 0.3466 0.2662 0.2662 0.1919 0.1919 0.1208 0.1208 0.1451
0.1171 0.0077 0.0727 0.0727 0.0884 0.0836 0.0099 0.0159 0.0159 0.0140
0.0500 0.0500 0.0290 0.0325 0.0615 0.0615 0.0444 0.0519 0.0546 0.0554
free energy = -0.544757062053E+02 energy without entropy= -0.530543518871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 72) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2210059E-04 (-0.2307965E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
3.9907 2.8265 0.9840 0.7773 0.7773 0.6709 0.6709 0.5324 0.3923 0.3923
0.4067 0.3272 0.3272 0.3186 0.3098 0.1923 0.1923 0.1375 0.1375 0.1443
0.1178 0.0075 0.0951 0.0499 0.0499 0.0678 0.0678 0.0100 0.0169 0.0169
0.0140 0.0823 0.0758 0.0283 0.0326 0.0438 0.0602 0.0602 0.0527 0.0540
0.0557
free energy = -0.544757283059E+02 energy without entropy= -0.530541495438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 73) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1241770E-04 (-0.2161932E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3821
4.4289 2.7051 0.9971 0.8758 0.8758 0.6056 0.6056 0.5463 0.3645 0.3645
0.4080 0.3497 0.3497 0.3352 0.2722 0.2374 0.1847 0.1847 0.1494 0.0976
0.0976 0.1159 0.0076 0.0675 0.0675 0.0832 0.0461 0.0461 0.0100 0.0174
0.0174 0.0140 0.0770 0.0271 0.0330 0.0425 0.0626 0.0579 0.0579 0.0554
0.0554 0.0521
free energy = -0.544757407236E+02 energy without entropy= -0.530540372173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 74) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1794826E-04 (-0.1987640E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4049
5.3980 2.7264 1.0214 0.9205 0.9205 0.6127 0.6127 0.5396 0.2065 0.3954
0.3954 0.3718 0.3718 0.3548 0.3548 0.3516 0.2689 0.1602 0.1602 0.0698
0.0698 0.1253 0.0117 0.0117 0.1015 0.1015 0.0105 0.0105 0.0115 0.0172
0.0706 0.0706 0.0757 0.0300 0.0338 0.0681 0.0430 0.0482 0.0603 0.0603
0.0521 0.0557 0.0557
free energy = -0.544757586719E+02 energy without entropy= -0.530540295257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 75) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1762431E-04 (-0.1953797E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
4.2070 2.7937 1.3201 0.9408 0.9408 0.6193 0.6193 0.5378 0.4382 0.4382
0.3714 0.3714 0.3529 0.3167 0.3167 0.3249 0.1268 0.1268 0.1879 0.1879
0.1642 0.1119 0.1119 0.0485 0.0485 0.0079 0.0079 0.0759 0.0759 0.0584
0.0584 0.0099 0.0148 0.0191 0.0210 0.0304 0.0409 0.0460 0.0647 0.0516
0.0620 0.0561 0.0561 0.0572
free energy = -0.544757762962E+02 energy without entropy= -0.530539543100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 76) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1807507E-04 (-0.2048044E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3700
4.1133 1.9617 1.1045 1.1045 0.7186 0.5392 0.5392 0.3550 0.3550 0.4743
0.3917 0.3737 0.3737 0.2976 0.2976 0.2696 0.1704 0.1704 0.1237 0.1237
0.1174 0.0716 0.0716 0.0005 0.0817 0.0079 0.0103 0.0127 0.0167 0.0621
0.0621 0.0689 0.0278 0.0360 0.0360 0.0463 0.0463 0.0547 0.0547 0.0564
free energy = -0.544757943713E+02 energy without entropy= -0.530539629601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 77) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2161724E-04 (-0.2120040E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3685
4.2947 1.9875 1.0645 1.0645 0.7063 0.5500 0.5500 0.3218 0.3218 0.5563
0.3557 0.3557 0.3762 0.3762 0.3790 0.2553 0.1568 0.1568 0.0865 0.0865
0.1188 0.1188 0.1215 0.0005 0.0832 0.0079 0.0102 0.0127 0.0166 0.0655
0.0655 0.0280 0.0360 0.0360 0.0693 0.0451 0.0556 0.0556 0.0555 0.0555
0.0504
free energy = -0.544758159885E+02 energy without entropy= -0.530537205802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 78) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1164771E-04 (-0.1973308E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3742
3.7745 2.3001 1.1700 1.1700 0.8494 0.6894 0.4827 0.4827 0.4747 0.4747
0.3724 0.3724 0.3543 0.3398 0.2725 0.2725 0.2789 0.1567 0.1567 0.1333
0.1333 0.1264 0.0547 0.0547 0.0010 0.0887 0.0086 0.0106 0.0123 0.0176
0.0813 0.0287 0.0395 0.0395 0.0421 0.0533 0.0533 0.0680 0.0639 0.0557
0.0557 0.0504
free energy = -0.544758276362E+02 energy without entropy= -0.530536680706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 79) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1650236E-04 (-0.1895452E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
3.7707 2.3007 1.3274 1.3274 0.7776 0.6368 0.6368 0.6226 0.6226 0.4902
0.3832 0.3832 0.3625 0.2674 0.2674 0.3141 0.2788 0.1763 0.1763 0.1253
0.1253 0.1272 0.0213 0.0213 0.0890 0.0823 0.0823 0.0019 0.0065 0.0106
0.0122 0.0168 0.0273 0.0497 0.0497 0.0393 0.0687 0.0482 0.0482 0.0639
0.0560 0.0560 0.0585
free energy = -0.544758441386E+02 energy without entropy= -0.530536002760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 80) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1674123E-04 (-0.1875371E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.1236 2.1435 1.3428 1.3428 0.7359 0.7359 0.6273 0.6273 0.6236 0.4388
0.3204 0.3204 0.3801 0.3801 0.3549 0.2585 0.2585 0.2668 0.1304 0.1304
0.1437 0.1437 0.1156 0.1156 0.0162 0.0162 0.0623 0.0623 0.0049 0.0110
0.0153 0.0209 0.0209 0.0275 0.0415 0.0492 0.0492 0.0730 0.0701 0.0650
0.0650 0.0558 0.0558 0.0517
free energy = -0.544758608798E+02 energy without entropy= -0.530535193693E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 81) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1906495E-04 (-0.1949896E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3614
3.7976 1.3560 1.3560 0.8215 0.8215 0.8339 0.4964 0.4964 0.4704 0.4704
0.4193 0.4193 0.4029 0.3280 0.2531 0.2228 0.1648 0.1648 0.0915 0.0915
0.1167 0.0679 0.0679 0.0901 0.0008 0.0097 0.0124 0.0124 0.0285 0.0285
0.0260 0.0717 0.0717 0.0462 0.0462 0.0632 0.0632 0.0449 0.0526 0.0557
free energy = -0.544758799448E+02 energy without entropy= -0.530534029036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 82) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1458488E-04 (-0.2039850E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3525
3.5960 1.3771 1.3771 0.8522 0.8522 0.8312 0.4602 0.4602 0.4734 0.4734
0.4811 0.4811 0.3936 0.3279 0.2506 0.2206 0.1636 0.1636 0.0875 0.0875
0.1176 0.0699 0.0699 0.0013 0.0895 0.0094 0.0116 0.0131 0.0286 0.0286
0.0260 0.0777 0.0666 0.0666 0.0675 0.0456 0.0456 0.0446 0.0528 0.0528
0.0563
free energy = -0.544758945297E+02 energy without entropy= -0.530534965922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 83) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1834236E-04 (-0.2041228E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
3.2772 1.3230 1.3230 0.8657 0.8657 0.8285 0.6039 0.6039 0.4816 0.4816
0.4073 0.4073 0.3941 0.3941 0.2522 0.2227 0.2227 0.1411 0.1411 0.1006
0.1006 0.1259 0.0631 0.0631 0.0019 0.0807 0.0122 0.0122 0.0105 0.0268
0.0268 0.0261 0.0734 0.0695 0.0655 0.0439 0.0439 0.0434 0.0533 0.0533
0.0572 0.0557
free energy = -0.544759128720E+02 energy without entropy= -0.530532876692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 84) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1657310E-04 (-0.1950826E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
3.2579 1.3171 1.3171 0.8672 0.8672 0.8068 0.6260 0.6260 0.6179 0.4422
0.4422 0.4255 0.3706 0.3393 0.3393 0.2498 0.2141 0.1655 0.1655 0.0840
0.0840 0.1249 0.0745 0.0745 0.0846 0.0846 0.0019 0.0108 0.0132 0.0132
0.0217 0.0217 0.0286 0.0723 0.0440 0.0440 0.0653 0.0438 0.0586 0.0524
0.0524 0.0539 0.0552
free energy = -0.544759294451E+02 energy without entropy= -0.530532021180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 85) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1759049E-04 (-0.1886903E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3371
2.5795 1.1992 1.1992 1.1783 1.1783 0.7939 0.6691 0.6691 0.6275 0.4790
0.4790 0.4184 0.3689 0.3689 0.3251 0.3251 0.0784 0.2082 0.2082 0.1432
0.1432 0.1479 0.1479 0.0978 0.0012 0.0375 0.0375 0.0116 0.0116 0.0143
0.0193 0.0292 0.0292 0.0491 0.0491 0.0713 0.0447 0.0500 0.0500 0.0640
0.0602 0.0579 0.0543 0.0561
free energy = -0.544759470356E+02 energy without entropy= -0.530531359240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 86) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1686047E-04 (-0.1883701E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
1.2296 1.2296 1.0254 0.9229 0.9229 0.7102 0.5008 0.3817 0.3817 0.3841
0.3841 0.2219 0.2918 0.2918 0.2581 0.1717 0.0793 0.0793 0.0213 0.1247
0.1108 0.1108 0.0009 0.0134 0.0820 0.0186 0.0305 0.0305 0.0309 0.0398
0.0398 0.0689 0.0457 0.0457 0.0618 0.0582 0.0582 0.0551 0.0551 0.0493
free energy = -0.544759638961E+02 energy without entropy= -0.530530778536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 87) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1918812E-04 (-0.2145660E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2676
1.1278 1.1278 1.0069 1.0069 0.9697 0.5774 0.5774 0.4487 0.4487 0.2420
0.3869 0.3869 0.3866 0.2892 0.2892 0.2470 0.0679 0.1723 0.1247 0.1118
0.1118 0.0654 0.0654 0.0011 0.0126 0.0159 0.0159 0.0192 0.0359 0.0359
0.0755 0.0364 0.0364 0.0680 0.0617 0.0617 0.0468 0.0550 0.0550 0.0508
0.0508
free energy = -0.544759830842E+02 energy without entropy= -0.530531282584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 88) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2019294E-04 (-0.2286395E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
1.2646 1.1635 1.1635 0.7644 0.7644 0.7621 0.5668 0.5668 0.4833 0.2289
0.3800 0.3800 0.3865 0.3865 0.3503 0.2364 0.1524 0.1524 0.0390 0.1223
0.1057 0.1057 0.0484 0.0484 0.0032 0.0110 0.0189 0.0189 0.0191 0.0362
0.0362 0.0777 0.0679 0.0636 0.0636 0.0429 0.0429 0.0442 0.0575 0.0575
0.0517 0.0517
free energy = -0.544760032771E+02 energy without entropy= -0.530529402811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 89) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2202439E-04 (-0.2207866E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2795
1.2175 1.2175 1.2564 0.9149 0.9149 0.7804 0.5868 0.3554 0.3554 0.4549
0.4549 0.3278 0.3278 0.3567 0.3567 0.3252 0.1945 0.1945 0.1979 0.1260
0.1072 0.1072 0.1007 0.0013 0.0274 0.0274 0.0283 0.0283 0.0116 0.0204
0.0167 0.0461 0.0461 0.0696 0.0437 0.0437 0.0639 0.0605 0.0575 0.0575
0.0502 0.0436 0.0442
free energy = -0.544760253015E+02 energy without entropy= -0.530528964617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 90) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1935356E-04 (-0.2029668E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2863
1.2420 1.2420 1.2159 0.8896 0.8896 0.8685 0.6250 0.6250 0.5901 0.3015
0.3958 0.3958 0.3827 0.3627 0.3627 0.2370 0.2370 0.2475 0.1377 0.1377
0.1185 0.1185 0.0250 0.0430 0.0430 0.0940 0.0940 0.0018 0.0111 0.0111
0.0196 0.0196 0.0358 0.0358 0.0367 0.0675 0.0675 0.0586 0.0586 0.0600
0.0524 0.0493 0.0457 0.0424
free energy = -0.544760446551E+02 energy without entropy= -0.530528072023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 91) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1854525E-04 (-0.2009082E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9012410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
1.2372 0.9141 0.9141 0.8120 0.8120 0.6939 0.6939 0.5073 0.3523 0.3523
0.2947 0.2947 0.2283 0.2283 0.1470 0.1470 0.0607 0.0607 0.0265 0.1115
0.0172 0.0172 0.0107 0.0107 0.0885 0.0524 0.0524 0.0814 0.0233 0.0358
0.0403 0.0403 0.0675 0.0593 0.0593 0.0470 0.0515 0.0515 0.0535 0.0563
free energy = -0.544760632003E+02 energy without entropy= -0.530527171183E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 92) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2485847E-04 (-0.3493081E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2471
1.2309 0.9074 0.9074 0.8140 0.8140 0.7233 0.7233 0.4720 0.4720 0.3258
0.3178 0.3178 0.2707 0.1736 0.1736 0.1545 0.1545 0.0358 0.0474 0.0474
0.1083 0.0796 0.0796 0.0127 0.0127 0.0120 0.0120 0.0803 0.0735 0.0332
0.0332 0.0628 0.0628 0.0332 0.0364 0.0480 0.0480 0.0523 0.0523 0.0575
0.0563
free energy = -0.544760880588E+02 energy without entropy= -0.530527617897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 93) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3515907E-04 (-0.3044700E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2592
1.1687 1.1687 1.2316 0.7791 0.7791 0.5759 0.5759 0.6572 0.4344 0.3812
0.3715 0.3715 0.2726 0.2726 0.1931 0.1931 0.0560 0.1566 0.0493 0.0493
0.1173 0.1173 0.0096 0.0096 0.0768 0.0768 0.0113 0.0145 0.0321 0.0321
0.0743 0.0709 0.0709 0.0353 0.0353 0.0477 0.0477 0.0461 0.0523 0.0575
0.0575 0.0569
free energy = -0.544761232179E+02 energy without entropy= -0.530526616716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 94) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4811374E-04 (-0.5119053E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.3408 1.1496 1.1496 0.7407 0.7407 0.6895 0.4089 0.4089 0.4201 0.4201
0.3375 0.3375 0.3463 0.1860 0.1860 0.2177 0.2177 0.1985 0.1457 0.1147
0.0157 0.0157 0.0514 0.0514 0.0971 0.0971 0.0046 0.0128 0.0196 0.0344
0.0344 0.0753 0.0701 0.0701 0.0381 0.0381 0.0423 0.0423 0.0460 0.0523
0.0576 0.0576 0.0568
free energy = -0.544761713316E+02 energy without entropy= -0.530526955777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 95) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4268673E-04 (-0.3619606E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2692
1.3852 1.2428 1.2428 0.9508 0.9508 0.6788 0.4575 0.4575 0.4152 0.4152
0.3598 0.3598 0.3462 0.3102 0.3102 0.1612 0.1612 0.1938 0.1479 0.1228
0.1128 0.1128 0.0641 0.0641 0.0165 0.0127 0.0127 0.0113 0.0133 0.0274
0.0274 0.0331 0.0331 0.0698 0.0698 0.0690 0.0565 0.0565 0.0570 0.0570
0.0563 0.0520 0.0457 0.0457
free energy = -0.544762140183E+02 energy without entropy= -0.530525159579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 96) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2164504E-04 (-0.2276948E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
1.4226 0.8295 0.8295 0.6159 0.6159 0.6620 0.3969 0.3969 0.2753 0.3167
0.3167 0.2821 0.1963 0.1244 0.1244 0.1463 0.0235 0.1238 0.1036 0.1036
0.1033 0.0087 0.0087 0.0068 0.0160 0.0287 0.0287 0.0588 0.0588 0.0296
0.0429 0.0429 0.0702 0.0639 0.0639 0.0490 0.0490 0.0567 0.0527 0.0527
free energy = -0.544762356634E+02 energy without entropy= -0.530524106715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 97) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4635012E-04 (-0.5617139E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2187
1.3197 0.8397 0.8397 0.6854 0.5002 0.5002 0.4010 0.4065 0.4065 0.3939
0.2970 0.1989 0.1989 0.2484 0.2484 0.1756 0.0378 0.1130 0.1070 0.1070
0.1062 0.0081 0.0081 0.0059 0.0159 0.0159 0.0279 0.0279 0.0432 0.0432
0.0589 0.0589 0.0723 0.0674 0.0674 0.0547 0.0547 0.0566 0.0486 0.0486
0.0519
free energy = -0.544762820135E+02 energy without entropy= -0.530527171994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 98) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6408392E-04 (-0.4758114E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2196
1.3042 0.8749 0.8749 0.4862 0.4862 0.6905 0.4510 0.4510 0.4760 0.3225
0.2918 0.1669 0.1669 0.1010 0.2095 0.2095 0.2189 0.1618 0.1618 0.0982
0.0982 0.0955 0.0085 0.0085 0.0196 0.0196 0.0158 0.0192 0.0270 0.0720
0.0720 0.0601 0.0601 0.0371 0.0371 0.0486 0.0486 0.0548 0.0548 0.0514
0.0514 0.0577
free energy = -0.544763460974E+02 energy without entropy= -0.530522153152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 99) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1360482E-04 (-0.2066707E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2411
1.3027 0.7326 0.8955 0.8955 0.6675 0.6675 0.6680 0.4695 0.3584 0.3584
0.3317 0.3317 0.3460 0.2954 0.1807 0.1807 0.2413 0.1840 0.1251 0.0157
0.0965 0.0965 0.0104 0.0104 0.0910 0.0064 0.0148 0.0148 0.0502 0.0502
0.0302 0.0302 0.0706 0.0644 0.0644 0.0424 0.0477 0.0477 0.0593 0.0593
0.0569 0.0510 0.0539
free energy = -0.544763597022E+02 energy without entropy= -0.530521097817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 100) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1382282E-04 (-0.1728276E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2484
1.3458 0.8185 0.8185 0.7951 0.7951 0.6396 0.6396 0.6998 0.4205 0.4205
0.3966 0.3180 0.3180 0.2706 0.2138 0.2138 0.2144 0.2044 0.0609 0.0609
0.1337 0.1192 0.0911 0.0911 0.0898 0.0092 0.0092 0.0110 0.0110 0.0204
0.0204 0.0304 0.0304 0.0549 0.0549 0.0713 0.0419 0.0499 0.0499 0.0577
0.0577 0.0510 0.0522 0.0553
free energy = -0.544763735251E+02 energy without entropy= -0.530520369806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 101) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1542959E-04 (-0.1794637E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.6357 0.8185 0.8185 0.8451 0.8060 0.4122 0.4122 0.3346 0.4155 0.3261
0.2762 0.2762 0.1997 0.1997 0.2402 0.1414 0.1414 0.1362 0.1362 0.0855
0.0855 0.0073 0.0073 0.0135 0.0135 0.0845 0.0731 0.0731 0.0155 0.0127
0.0311 0.0338 0.0620 0.0620 0.0609 0.0466 0.0466 0.0546 0.0522 0.0522
free energy = -0.544763889547E+02 energy without entropy= -0.530518974570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 102) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4671695E-04 (-0.4823032E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.6346 0.8960 0.8960 0.7094 0.7094 0.4679 0.4679 0.4178 0.3755 0.3755
0.3128 0.2096 0.2096 0.1546 0.2559 0.2045 0.1454 0.1454 0.1322 0.1104
0.0076 0.0076 0.0139 0.0139 0.0842 0.0842 0.0700 0.0700 0.0132 0.0149
0.0275 0.0355 0.0355 0.0712 0.0634 0.0634 0.0592 0.0473 0.0512 0.0525
0.0525
free energy = -0.544764356716E+02 energy without entropy= -0.530518085946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 103) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2954773E-04 (-0.4276895E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
1.7908 0.9356 0.9356 0.4713 0.4713 0.5675 0.5675 0.4616 0.4616 0.4729
0.4118 0.2208 0.2208 0.2645 0.1434 0.2144 0.1545 0.1545 0.1323 0.1323
0.0742 0.0742 0.0073 0.0073 0.0131 0.0131 0.0143 0.0143 0.0784 0.0784
0.0267 0.0330 0.0330 0.0686 0.0642 0.0642 0.0466 0.0466 0.0582 0.0549
0.0504 0.0504
free energy = -0.544764652193E+02 energy without entropy= -0.530516273958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 104) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1003282E-04 (-0.1715527E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
1.8026 1.2154 0.9245 0.5959 0.5959 0.4592 0.4592 0.4674 0.4553 0.4553
0.2686 0.2686 0.2984 0.2984 0.2181 0.1089 0.1089 0.1530 0.1530 0.1328
0.1328 0.0805 0.0805 0.0092 0.0007 0.0135 0.0135 0.0122 0.0149 0.0280
0.0354 0.0354 0.0703 0.0703 0.0745 0.0474 0.0474 0.0687 0.0463 0.0541
0.0541 0.0597 0.0583
free energy = -0.544764752522E+02 energy without entropy= -0.530517024186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 105) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1746957E-04 (-0.1476088E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
1.7991 1.2081 0.9341 0.6925 0.6925 0.3819 0.3819 0.4066 0.4066 0.4710
0.4710 0.4678 0.3962 0.2487 0.2247 0.1334 0.1334 0.1668 0.1668 0.1321
0.1321 0.0640 0.0640 0.0965 0.0042 0.0097 0.0097 0.0049 0.0132 0.0168
0.0673 0.0673 0.0348 0.0348 0.0384 0.0384 0.0747 0.0700 0.0469 0.0580
0.0580 0.0538 0.0538 0.0539
free energy = -0.544764927217E+02 energy without entropy= -0.530516302288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 106) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1182747E-04 (-0.1305441E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2270
1.4472 0.8871 0.8871 0.4412 0.5361 0.5361 0.4477 0.4477 0.4384 0.4384
0.2719 0.2719 0.2832 0.2407 0.1278 0.1278 0.1311 0.1311 0.0293 0.0907
0.0907 0.0616 0.0616 0.0890 0.0195 0.0195 0.0087 0.0087 0.0128 0.0128
0.0318 0.0318 0.0655 0.0432 0.0432 0.0578 0.0490 0.0526 0.0526 0.0550
free energy = -0.544765045492E+02 energy without entropy= -0.530515850533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 107) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7055627E-05 (-0.1257798E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
1.4702 0.9226 0.9226 0.4335 0.5443 0.5443 0.4381 0.4381 0.4219 0.3497
0.3497 0.2485 0.2485 0.2551 0.2551 0.1532 0.0455 0.1247 0.1247 0.0699
0.0699 0.0922 0.0922 0.0103 0.0103 0.0875 0.0107 0.0107 0.0128 0.0128
0.0317 0.0317 0.0394 0.0470 0.0470 0.0656 0.0573 0.0573 0.0525 0.0554
0.0595
free energy = -0.544765116048E+02 energy without entropy= -0.530518570578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 108) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3156928E-04 (-0.2542131E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2412
1.5074 0.9336 0.9336 0.6182 0.6182 0.5768 0.5768 0.4433 0.4978 0.4978
0.3029 0.3029 0.2584 0.2584 0.1642 0.1642 0.1497 0.0322 0.1141 0.1141
0.1222 0.0885 0.0885 0.0873 0.0132 0.0132 0.0089 0.0089 0.0139 0.0139
0.0293 0.0293 0.0677 0.0635 0.0605 0.0605 0.0473 0.0473 0.0424 0.0466
0.0556 0.0556
free energy = -0.544765431741E+02 energy without entropy= -0.530516757693E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 109) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1479516E-04 (-0.2014212E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9016118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2446
1.5943 1.1153 0.9523 0.6827 0.6827 0.5244 0.5244 0.4232 0.4232 0.3464
0.3464 0.3430 0.3150 0.3150 0.1964 0.1964 0.0643 0.0643 0.1326 0.1326
0.1371 0.0959 0.0959 0.0089 0.0089 0.0550 0.0550 0.0813 0.0096 0.0096
0.0141 0.0141 0.0286 0.0286 0.0678 0.0678 0.0389 0.0494 0.0494 0.0611
0.0558 0.0542 0.0542
free energy = -0.544765579693E+02 energy without entropy= -0.530518002022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 110) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3755459E-04 (-0.3801928E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2764
1.7353 1.2673 1.2673 1.1874 0.5486 0.8039 0.6140 0.4776 0.4776 0.3488
0.3488 0.3280 0.3280 0.3399 0.2117 0.2117 0.2212 0.1571 0.1522 0.1007
0.0979 0.0979 0.0129 0.0129 0.0155 0.0155 0.0669 0.0669 0.0087 0.0087
0.0558 0.0558 0.0136 0.0176 0.0277 0.0277 0.0666 0.0386 0.0504 0.0504
0.0595 0.0558 0.0558 0.0561
free energy = -0.544765955238E+02 energy without entropy= -0.530515789102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 111) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1620334E-04 (-0.2728847E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
1.6299 1.1283 0.8181 0.8181 0.5766 0.5766 0.4499 0.3058 0.3058 0.1472
0.2486 0.2486 0.2490 0.1241 0.1241 0.1725 0.1019 0.1019 0.1240 0.1240
0.0339 0.0083 0.0905 0.0801 0.0801 0.0031 0.0344 0.0344 0.0126 0.0151
0.0151 0.0248 0.0248 0.0613 0.0613 0.0586 0.0539 0.0404 0.0493 0.0460
free energy = -0.544766117272E+02 energy without entropy= -0.530514841375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 112) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8300840E-05 (-0.1259511E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9013531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
1.6147 1.1289 0.8162 0.8162 0.6951 0.6951 0.5332 0.1896 0.2963 0.2963
0.2503 0.2503 0.1994 0.1994 0.1693 0.0975 0.0975 0.1231 0.1231 0.1116
0.0171 0.0171 0.0790 0.0790 0.0044 0.0147 0.0147 0.0134 0.0242 0.0242
0.0790 0.0790 0.0256 0.0390 0.0390 0.0410 0.0568 0.0568 0.0582 0.0539
0.0501
free energy = -0.544766200280E+02 energy without entropy= -0.530515689513E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 113) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1113549E-04 (-0.1222347E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9015581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2350
1.4256 1.3540 0.7102 0.7102 0.7932 0.7932 0.5647 0.3678 0.2168 0.3010
0.2403 0.2403 0.2176 0.2176 0.1059 0.1059 0.1642 0.1289 0.1289 0.1187
0.1187 0.0371 0.0371 0.0027 0.0137 0.0137 0.0208 0.0208 0.0144 0.0176
0.0762 0.0762 0.0402 0.0402 0.0402 0.0616 0.0616 0.0543 0.0543 0.0585
0.0517 0.0517
free energy = -0.544766311635E+02 energy without entropy= -0.530514613937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 114) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.7338103E-05 (-0.1086896E-04)
number of electron 88.0000038 magnetization
augmentation part 1.9014984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
1.4955 1.1105 1.1105 0.6944 0.6944 0.7955 0.6385 0.4189 0.3665 0.1742
0.1742 0.2565 0.2350 0.2350 0.2080 0.2080 0.0919 0.0919 0.1656 0.1203
0.1203 0.1130 0.0093 0.0034 0.0827 0.0167 0.0167 0.0156 0.0156 0.0232
0.0232 0.0713 0.0472 0.0472 0.0608 0.0608 0.0384 0.0384 0.0409 0.0438
0.0503 0.0584 0.0555
free energy = -0.544766385016E+02 energy without entropy= -0.530514068625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 115) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5224505E-05 (-0.9596044E-05)
number of electron 88.0000038 magnetization
augmentation part 1.9014984 magnetization
free energy = -0.544766437261E+02 energy without entropy= -0.530513512713E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0144 2 -94.5350 3 -62.6918 4 -62.0362 5 -62.8483
6 -62.0133 7 -61.9437 8 -61.9769 9 -61.9993 10 -60.2543
11 -79.9354 12 -79.9977 13 -79.8097 14 -79.9048 15 -43.3415
16 -41.7418 17 -41.4261 18 -41.4031 19 -42.1201 20 -41.7080
21 -41.5269 22 -43.0372 23 -42.0414 24 -41.6989 25 -43.3214
26 -43.0634 27 -47.3773 28 -41.5726 29 -41.3736 30 -41.6390
31 -41.4375 32 -41.4272 33 -41.4012 34 -41.5099 35 -41.5311
36 -46.9583 37 -46.9750 38 -43.2873
E-fermi : -5.7225 XC(G=0): -2.0986 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6183 2.00000
2 -20.5967 2.00000
3 -20.5857 2.00000
4 -20.5558 2.00000
5 -17.0709 2.00000
6 -16.3066 2.00000
7 -16.2860 2.00000
8 -16.2785 2.00000
9 -16.1082 2.00000
10 -16.0927 2.00000
11 -15.2824 2.00000
12 -14.4785 2.00000
13 -14.1943 2.00000
14 -12.6542 2.00000
15 -10.5349 2.00000
16 -9.3505 2.00000
17 -8.0291 2.00000
18 -7.9988 2.00000
19 -7.9961 2.00000
20 -7.9931 2.00000
21 -7.9873 2.00000
22 -6.0505 2.04245
23 -6.0413 2.04671
24 -5.9645 2.07085
25 -5.9232 2.05100
26 -5.8492 1.86902
27 -5.8215 1.73474
28 -5.8173 1.71065
29 -5.8096 1.66533
30 -5.8093 1.66334
31 -5.8029 1.62296
32 -5.7995 1.60141
33 -5.7976 1.58826
34 -5.7832 1.48809
35 -5.7792 1.45903
36 -5.7760 1.43506
37 -5.7723 1.40729
38 -5.7678 1.37227
39 -5.7639 1.34205
40 -5.7555 1.27520
41 -5.7526 1.25175
42 -5.7381 1.13117
43 -5.7333 1.09090
44 -5.7268 1.03660
45 -5.7140 0.92786
46 -5.7126 0.91589
47 -5.6954 0.77297
48 -5.6889 0.71991
49 -5.6860 0.69628
50 -5.6823 0.66686
51 -5.6739 0.60179
52 -5.6705 0.57608
53 -5.6647 0.53264
54 -5.6557 0.46795
55 -5.6544 0.45888
56 -5.6490 0.42228
57 -5.6437 0.38682
58 -5.6412 0.37102
59 -5.6307 0.30649
60 -5.6234 0.26471
61 -5.6180 0.23555
62 -5.6132 0.21086
63 -5.6082 0.18623
64 -5.6038 0.16601
65 -5.5884 0.10157
66 -5.5749 0.05522
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.976 27.880 0.000 0.000 0.000 0.000 0.000 0.000
27.880 38.917 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.000 0.001
0.000 0.000 0.000 4.397 -0.000 0.000 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.203
0.000 0.001 8.205 0.000 0.001 15.322 0.001 0.001
0.000 0.001 0.000 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.203 0.001 -0.001 15.319
total augmentation occupancy for first ion, spin component: 1
1.512 0.190 -0.021 0.002 0.013 0.003 0.003 -0.002
0.190 0.025 0.007 -0.010 -0.007 0.001 -0.000 -0.001
-0.021 0.007 0.465 -0.007 -0.029 0.028 -0.000 -0.001
0.002 -0.010 -0.007 0.426 0.011 -0.000 0.026 -0.000
0.013 -0.007 -0.029 0.011 0.530 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.000 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.000 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -233.81083 -259.14276 -98.20340 -99.09946 -56.58097 -70.24909
Hartree 740.58081 731.95592 793.64273 -64.64841 -24.27061 -59.76494
E(xc) -295.91259 -296.02022 -295.34326 -0.48213 -0.12048 0.07646
Local -1383.81024 -1339.82419 -1573.84175 168.29567 84.23142 126.07077
n-local -19.05482 -14.83850 -19.76810 4.67254 -0.09792 -4.11878
augment 11.58326 11.47526 11.38653 -0.06170 0.15877 0.22914
Kinetic 1161.26589 1145.94483 1163.06565 -7.67446 -2.88810 8.06591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2522123 -14.5433677 -13.1553042 1.0020508 0.4321066 0.3094690
in kB -4.2893725 -4.7072836 -4.2580061 0.3243360 0.1398609 0.1001665
external PRESSURE = -4.4182208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.202E+01 -.264E+00 0.846E+01 -.203E+01 0.134E+00 -.864E+01 0.465E-02 0.180E+00 0.271E+00 0.652E-02 -.848E-03 0.241E-02
-.185E+02 -.197E+02 0.727E+02 0.167E+02 0.177E+02 -.681E+02 0.170E+01 0.199E+01 -.372E+01 0.242E-02 -.141E-02 -.450E-01
-.726E+01 0.252E+02 0.163E+01 0.779E+01 -.270E+02 -.149E+01 -.678E+00 0.208E+01 -.169E+00 0.545E-03 0.133E-01 0.840E-05
0.180E+02 -.177E+02 0.114E+02 -.282E+02 0.308E+02 -.173E+02 0.102E+02 -.131E+02 0.586E+01 0.188E-01 0.296E-02 -.434E-02
-.180E+01 -.518E+01 0.858E+01 0.150E+01 0.516E+01 -.889E+01 0.419E+00 0.436E-01 0.516E+00 0.338E-01 -.210E-01 0.701E-04
0.141E+02 0.121E+01 0.153E+02 -.202E+02 -.214E+01 -.308E+02 0.625E+01 0.918E+00 0.158E+02 0.298E-01 -.232E-01 0.267E-01
0.146E+02 -.177E+02 0.186E+02 -.259E+02 0.267E+02 -.285E+02 0.113E+02 -.891E+01 0.975E+01 -.286E-01 0.150E-02 -.576E-04
0.400E+01 0.404E+01 0.261E+02 -.338E+01 -.867E+01 -.419E+02 -.684E+00 0.480E+01 0.165E+02 0.259E-01 -.162E-02 -.169E-01
-.202E+02 0.607E+01 -.907E+00 0.354E+02 -.877E+01 -.806E+01 -.151E+02 0.271E+01 0.893E+01 -.297E-01 0.498E-04 0.747E-02
0.229E+02 0.232E+02 -.531E+02 -.250E+02 -.255E+02 0.585E+02 0.240E+01 0.267E+01 -.616E+01 -.209E-01 -.216E-01 0.133E-01
-.166E+02 -.370E+01 0.100E+02 0.173E+02 0.307E+01 -.994E+01 -.894E+00 0.747E+00 -.509E-02 -.867E-02 -.878E-02 0.112E-01
-.794E+01 0.300E+02 -.138E+02 0.834E+01 -.305E+02 0.138E+02 -.442E+00 0.808E+00 -.475E-01 -.220E-01 -.147E-01 -.260E-02
0.423E+01 -.375E+01 0.901E+00 -.541E+01 0.447E+01 0.239E+00 0.139E+01 -.808E+00 -.135E+01 -.313E-01 -.148E-02 -.112E-01
0.923E+00 -.165E+02 -.179E+02 -.974E+00 0.165E+02 0.175E+02 0.966E-01 0.334E-01 0.502E+00 -.102E-01 -.493E-02 0.735E-02
0.319E+02 -.454E+01 -.216E+02 -.364E+02 0.535E+01 0.242E+02 0.445E+01 -.819E+00 -.265E+01 -.969E-02 0.193E-02 0.373E-02
-.154E+01 -.247E+01 -.842E+00 0.151E+01 0.238E+01 0.865E+00 0.430E-02 0.229E-01 -.353E-02 -.556E-02 -.136E-02 -.107E-02
0.179E+01 0.226E+01 -.525E+00 -.185E+01 -.229E+01 0.528E+00 0.665E-02 0.744E-02 0.237E-01 0.346E-02 0.169E-02 0.217E-03
0.188E+01 -.116E+01 -.286E+01 -.191E+01 0.106E+01 0.275E+01 0.164E-01 -.884E-02 -.301E-01 0.135E-01 0.254E-02 0.608E-02
0.927E+01 -.160E+02 -.688E+00 -.961E+01 0.168E+02 0.864E+00 0.124E+01 -.302E+01 -.487E+00 0.761E-02 -.121E-01 -.576E-02
0.264E+00 -.621E+01 -.377E+01 -.125E+00 0.590E+01 0.368E+01 -.852E-01 0.781E-01 -.703E-01 -.133E-02 -.328E-02 0.130E-02
-.118E+01 -.408E+01 -.244E+01 0.118E+01 0.404E+01 0.245E+01 -.254E-01 0.889E-02 -.166E-01 0.959E-03 0.119E-04 0.257E-02
0.291E+01 -.103E+02 -.344E+02 -.306E+01 0.115E+02 0.384E+02 0.151E+00 -.137E+01 -.471E+01 0.699E-02 0.184E-02 0.434E-02
-.242E+01 0.538E+01 0.380E+01 0.274E+01 -.622E+01 -.391E+01 -.114E+01 0.272E+01 0.411E+00 0.601E-02 -.211E-01 -.169E-03
0.664E+01 0.201E+01 -.135E+01 -.642E+01 -.199E+01 0.133E+01 -.332E-01 -.101E-01 -.187E-01 0.552E-02 0.282E-02 0.402E-05
-.247E+02 0.189E+02 -.215E+02 0.281E+02 -.217E+02 0.245E+02 -.334E+01 0.283E+01 -.305E+01 0.235E-01 -.231E-01 0.259E-01
-.126E+02 -.205E+01 -.366E+02 0.143E+02 0.225E+01 0.409E+02 -.190E+01 -.136E+00 -.472E+01 -.275E-02 -.448E-02 -.188E-01
0.141E+02 0.242E+01 0.121E+02 -.161E+02 -.262E+01 -.129E+02 0.357E+01 0.480E+00 0.148E+01 -.181E-01 -.373E-02 -.594E-02
0.967E+00 -.227E+00 0.221E+01 -.939E+00 0.163E+00 -.216E+01 0.411E-03 -.347E-02 0.772E-02 -.630E-02 0.496E-02 -.388E-02
0.161E+01 -.503E+00 0.195E+01 -.160E+01 0.523E+00 -.193E+01 0.168E-02 0.129E-01 0.134E-01 -.614E-03 -.131E-02 -.475E-02
-.151E+01 -.350E+01 -.204E+01 0.138E+01 0.317E+01 0.190E+01 0.909E-02 -.276E-01 -.588E-01 0.330E-02 0.510E-02 0.237E-02
0.301E+01 0.515E-01 -.718E+00 -.292E+01 -.111E-02 0.699E+00 0.338E-01 0.165E-01 -.153E-01 0.798E-02 0.435E-02 0.502E-02
-.359E+01 -.337E+00 0.302E+01 0.350E+01 0.279E+00 -.289E+01 -.214E-01 -.135E-02 0.157E-01 0.860E-02 -.259E-02 0.537E-02
-.299E+00 0.395E+00 0.335E+01 0.334E+00 -.403E+00 -.330E+01 -.819E-02 0.103E-01 0.264E-01 0.579E-02 0.191E-02 -.642E-02
0.164E+01 -.269E+01 -.997E+00 -.165E+01 0.269E+01 0.998E+00 -.890E-03 -.391E-02 -.978E-02 0.522E-02 -.245E-02 -.217E-02
-.197E+01 -.439E+01 0.248E+01 0.189E+01 0.438E+01 -.252E+01 -.873E-02 -.624E-02 -.550E-01 -.492E-02 -.153E-02 -.116E-02
-.662E+01 -.424E+01 -.183E+02 0.681E+01 0.438E+01 0.205E+02 -.675E+00 -.384E+00 -.282E+01 -.110E-01 -.493E-03 0.299E-02
-.190E+02 -.185E+01 0.144E+02 0.205E+02 0.183E+01 -.154E+02 -.274E+01 -.681E-01 0.132E+01 -.572E-02 -.335E-02 -.613E-02
-.214E+02 0.295E+02 -.122E+02 0.245E+02 -.334E+02 0.140E+02 -.303E+01 0.392E+01 -.180E+01 -.290E-02 0.111E-01 -.582E-02
-----------------------------------------------------------------------------------------------
-.124E+02 0.166E+01 -.295E+02 0.355E-14 -.213E-13 -.249E-13 0.125E+02 -.155E+01 0.295E+02 -.413E-02 -.124E+00 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.000618 0.049742 0.099012
20.49283 3.01927 6.70428 -0.161306 -0.030281 0.896491
8.63147 2.12499 10.72438 -0.149789 0.335940 -0.035233
21.92016 7.82794 1.22986 0.013645 0.003193 0.001362
2.93123 15.20500 7.66137 0.152675 0.005911 0.201272
3.34114 11.98310 10.48663 0.121734 -0.032657 0.375513
15.06558 11.73192 9.26068 -0.092555 0.012976 -0.093908
0.66646 9.92674 5.66350 -0.043123 0.165926 0.691522
11.64728 4.83846 3.10455 0.056849 0.012734 -0.029715
19.92362 2.48641 8.31215 0.346070 0.374198 -0.741144
16.84182 5.05620 12.26184 -0.198589 0.108702 0.102596
14.79391 2.50171 0.42688 -0.064145 0.315254 -0.061772
8.73668 8.04565 12.99722 0.171581 -0.084182 -0.218389
8.13974 10.35684 17.09164 0.034983 0.041398 0.031317
10.68100 5.01656 3.68365 -0.045175 -0.010597 -0.008123
10.02207 13.95220 1.05747 -0.036109 -0.066044 0.019430
6.07542 3.79747 2.14184 -0.048549 -0.014944 0.026970
3.66075 2.98691 10.81904 -0.001235 -0.107033 -0.129935
7.84078 4.81678 10.76388 0.900617 -2.180140 -0.316253
14.32662 5.76107 14.72584 0.051619 -0.229188 -0.155266
16.71004 9.51292 14.69161 -0.023256 -0.028860 -0.009425
0.63153 10.25332 6.78419 0.001644 -0.186614 -0.677899
8.17441 3.99106 10.64924 -0.808910 1.858268 0.301182
5.08326 7.65271 13.60507 0.191102 0.018710 -0.035721
15.77648 11.12990 9.91095 0.123250 0.028670 0.025564
3.77257 12.01871 11.55981 -0.172867 0.054019 -0.446641
11.86176 7.20846 11.80927 1.593726 0.282706 0.652168
15.08440 15.05457 6.77236 0.020427 -0.062056 0.054928
17.91089 8.91525 6.54275 0.010808 0.032140 0.025473
-0.57388 6.17544 8.92512 -0.121973 -0.352479 -0.198178
0.31010 9.58038 12.01764 0.127659 0.071583 -0.028959
6.70370 13.77427 8.46923 -0.109710 -0.061797 0.149601
2.31117 2.13635 3.52746 0.032144 0.004663 0.061103
2.26985 12.66963 0.62577 -0.005358 -0.009130 -0.010645
8.29199 11.21180 10.65665 -0.096223 -0.011200 -0.092806
12.32593 7.34314 12.66400 -0.500716 -0.247707 -0.678534
12.81313 7.26878 11.59442 -1.251908 -0.093735 0.292228
0.57608 6.97869 1.62064 -0.019654 0.031908 -0.039183
-----------------------------------------------------------------------------------
total drift: 0.047273 -0.013185 -0.014554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.4766437261 eV
energy without entropy= -53.0513512713 energy(sigma->0) = -54.00154624
d Force =-0.3053114E+00[-0.385E+00,-0.225E+00] d Energy =-0.2984323E+00-0.688E-02
d Force = 0.6470395E+01[ 0.785E+01, 0.509E+01] d Ewald = 0.6510087E+01-0.397E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.931E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 75.8096
eigenvalue spectrum of G is771.6486131.1704105.8864 32.7734 32.7734 18.7848 18.7848 8.1950 8.1950 5.1905
0.9314 0.6489 0.8420 0.8420 0.4771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1038566E-01 (-0.5856934E+01)
number of electron 88.0000019 magnetization
augmentation part 1.8636685 magnetization
free energy = -0.544662528403E+02 energy without entropy= -0.530706497732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7349869E+01 (-0.2242061E+01)
number of electron 88.0000001 magnetization
augmentation part 2.6869746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0922
0.0922
free energy = -0.618161222672E+02 energy without entropy= -0.608541925370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5094326E+01 (-0.5994309E+00)
number of electron 88.0000055 magnetization
augmentation part 0.7829554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0648
0.1028 0.0269
free energy = -0.567217962772E+02 energy without entropy= -0.560002653272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8138803E+00 (-0.5104680E+00)
number of electron 87.9999977 magnetization
augmentation part 2.0129640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0656
0.0980 0.0777 0.0211
free energy = -0.559079159609E+02 energy without entropy= -0.552172192532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8095895E+00 (-0.1614238E+00)
number of electron 88.0000019 magnetization
augmentation part 2.4480041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0603
0.0934 0.0934 0.0332 0.0212
free energy = -0.550983264716E+02 energy without entropy= -0.541990679568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5932763E+00 (-0.1634238E+00)
number of electron 88.0000016 magnetization
augmentation part 1.8300919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0543
0.0951 0.0951 0.0464 0.0174 0.0174
free energy = -0.545050502143E+02 energy without entropy= -0.532333847048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1267041E+00 (-0.6327302E-01)
number of electron 88.0000015 magnetization
augmentation part 1.7200338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0667
0.1338 0.1338 0.0708 0.0257 0.0210 0.0148
free energy = -0.543783460724E+02 energy without entropy= -0.529438016531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2294620E+00 (-0.1600999E+00)
number of electron 88.0000019 magnetization
augmentation part 2.1839366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0697
0.1600 0.1600 0.0709 0.0401 0.0216 0.0216 0.0139
free energy = -0.546078080290E+02 energy without entropy= -0.535446237907E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9648190E-01 (-0.1839463E+00)
number of electron 88.0000030 magnetization
augmentation part 1.7561128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0660
0.1505 0.1505 0.0702 0.0512 0.0512 0.0199 0.0199 0.0142
free energy = -0.545113261267E+02 energy without entropy= -0.531253785051E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3916201E-01 (-0.7650015E-01)
number of electron 88.0000012 magnetization
augmentation part 1.7049162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0689
0.1398 0.1398 0.1370 0.0751 0.0537 0.0141 0.0219 0.0208 0.0184
free energy = -0.545504881335E+02 energy without entropy= -0.531074645937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2358314E-01 (-0.7611802E-01)
number of electron 88.0000028 magnetization
augmentation part 2.0949825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0800
0.1918 0.1685 0.1685 0.1007 0.0592 0.0400 0.0203 0.0203 0.0142 0.0161
free energy = -0.545740712731E+02 energy without entropy= -0.532657039794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6472079E-01 (-0.5945103E-01)
number of electron 88.0000007 magnetization
augmentation part 1.9533997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0899
0.2431 0.2431 0.1454 0.1454 0.0663 0.0437 0.0311 0.0203 0.0203 0.0142
0.0162
free energy = -0.546387920681E+02 energy without entropy= -0.532815095047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5536537E-01 (-0.6782191E-01)
number of electron 88.0000021 magnetization
augmentation part 2.0661301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1015
0.3306 0.3306 0.1421 0.1421 0.0744 0.0524 0.0449 0.0303 0.0203 0.0203
0.0142 0.0161
free energy = -0.545834266995E+02 energy without entropy= -0.532912443299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8551544E-02 (-0.5906797E-01)
number of electron 88.0000019 magnetization
augmentation part 1.9580180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1080
0.3688 0.3688 0.1552 0.1552 0.1009 0.0587 0.0561 0.0405 0.0295 0.0203
0.0203 0.0142 0.0161
free energy = -0.545748751558E+02 energy without entropy= -0.532752452282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7444926E-02 (-0.4133684E-01)
number of electron 88.0000019 magnetization
augmentation part 1.9798795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1067
0.3932 0.2387 0.2387 0.1529 0.1529 0.0698 0.0633 0.0445 0.0392 0.0295
0.0203 0.0203 0.0142 0.0161
free energy = -0.545674302301E+02 energy without entropy= -0.531822614261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2279564E-01 (-0.1942829E-01)
number of electron 88.0000018 magnetization
augmentation part 1.9894907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.4679 0.3034 0.3034 0.1472 0.1472 0.1058 0.0647 0.0541 0.0442 0.0376
0.0295 0.0203 0.0203 0.0142 0.0161
free energy = -0.545446345918E+02 energy without entropy= -0.531732379966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3619012E-02 (-0.8378715E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9981582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1306
0.4777 0.3955 0.3955 0.1501 0.1501 0.1523 0.0678 0.0678 0.0517 0.0431
0.0371 0.0295 0.0203 0.0203 0.0142 0.0161
free energy = -0.545482536041E+02 energy without entropy= -0.531740645741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 18) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1148787E-01 (-0.1394387E-01)
number of electron 88.0000012 magnetization
augmentation part 1.9548262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1335
0.4603 0.4546 0.4546 0.1859 0.1489 0.1489 0.0740 0.0662 0.0550 0.0424
0.0424 0.0367 0.0295 0.0203 0.0203 0.0142 0.0161
free energy = -0.545597414745E+02 energy without entropy= -0.531711195276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1429839E-01 (-0.1197728E-01)
number of electron 88.0000017 magnetization
augmentation part 1.9986797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1367
0.5246 0.5246 0.3679 0.2544 0.1467 0.1467 0.0814 0.0814 0.0644 0.0534
0.0142 0.0161 0.0203 0.0203 0.0429 0.0384 0.0295 0.0336
free energy = -0.545454430843E+02 energy without entropy= -0.531947276394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2795202E-02 (-0.7402651E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9764266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1479
0.6258 0.6258 0.3260 0.3260 0.1469 0.1469 0.1374 0.0840 0.0672 0.0591
0.0521 0.0142 0.0161 0.0203 0.0203 0.0427 0.0376 0.0295 0.0322
free energy = -0.545426478820E+02 energy without entropy= -0.531550460869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7018181E-04 (-0.3742599E-02)
number of electron 88.0000016 magnetization
augmentation part 1.9473925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1635
0.7664 0.7664 0.3501 0.3501 0.1806 0.1478 0.1478 0.0998 0.0727 0.0666
0.0546 0.0531 0.0142 0.0161 0.0203 0.0203 0.0428 0.0377 0.0295 0.0323
free energy = -0.545425777002E+02 energy without entropy= -0.531393456918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4450189E-02 (-0.6061776E-02)
number of electron 88.0000015 magnetization
augmentation part 1.9284129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.9081 0.9081 0.3651 0.3651 0.2141 0.1477 0.1477 0.1162 0.0742 0.0653
0.0618 0.0520 0.0142 0.0161 0.0203 0.0203 0.0436 0.0426 0.0375 0.0295
0.0322
free energy = -0.545470278891E+02 energy without entropy= -0.531303382690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3295702E-02 (-0.5018088E-02)
number of electron 88.0000016 magnetization
augmentation part 1.9226967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1845
1.0304 1.0304 0.3595 0.3595 0.2614 0.1472 0.1472 0.1399 0.0781 0.0781
0.0700 0.0546 0.0527 0.0142 0.0161 0.0203 0.0203 0.0428 0.0295 0.0374
0.0368 0.0323
free energy = -0.545437321868E+02 energy without entropy= -0.531383355478E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4391111E-03 (-0.3349379E-02)
number of electron 88.0000017 magnetization
augmentation part 1.8970530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2016
1.5878 0.6587 0.6587 0.2871 0.2871 0.1895 0.1465 0.1465 0.1111 0.0749
0.0749 0.0582 0.0582 0.0508 0.0142 0.0161 0.0203 0.0203 0.0429 0.0376
0.0295 0.0322 0.0345
free energy = -0.545441712979E+02 energy without entropy= -0.531188668559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1234237E-02 (-0.1420913E-02)
number of electron 88.0000018 magnetization
augmentation part 1.8871529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2155
1.8673 0.7083 0.7083 0.3134 0.3134 0.1968 0.1471 0.1471 0.1251 0.0869
0.0760 0.0653 0.0653 0.0142 0.0161 0.0203 0.0203 0.0525 0.0520 0.0428
0.0295 0.0376 0.0322 0.0347
free energy = -0.545454055349E+02 energy without entropy= -0.531160509784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1228536E-02 (-0.1132901E-02)
number of electron 88.0000018 magnetization
augmentation part 1.8992249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2320
2.0839 0.8006 0.8006 0.3638 0.3638 0.1475 0.1475 0.1918 0.1660 0.1086
0.0756 0.0756 0.0635 0.0142 0.0161 0.0203 0.0203 0.0573 0.0537 0.0512
0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545441769984E+02 energy without entropy= -0.531150621776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2630664E-02 (-0.1029739E-02)
number of electron 88.0000017 magnetization
augmentation part 1.9202751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
2.1292 0.8137 0.8137 0.3771 0.3771 0.1846 0.1846 0.1475 0.1475 0.1146
0.0946 0.0735 0.0735 0.0142 0.0161 0.0203 0.0203 0.0603 0.0603 0.0516
0.0516 0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545415463343E+02 energy without entropy= -0.531274128514E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4580066E-03 (-0.4542836E-03)
number of electron 88.0000016 magnetization
augmentation part 1.9203524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
2.1406 0.6816 0.6816 0.4688 0.3725 0.3725 0.1817 0.1817 0.1474 0.1474
0.1106 0.0768 0.0768 0.0142 0.0161 0.0203 0.0203 0.0654 0.0627 0.0565
0.0516 0.0516 0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545420043410E+02 energy without entropy= -0.531267065319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1526549E-03 (-0.3851617E-03)
number of electron 88.0000016 magnetization
augmentation part 1.9130367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
2.1378 0.8105 0.6313 0.6313 0.3519 0.3519 0.1838 0.1838 0.1474 0.1474
0.1110 0.0882 0.0759 0.0759 0.0142 0.0161 0.0203 0.0203 0.0621 0.0621
0.0564 0.0515 0.0515 0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545421569959E+02 energy without entropy= -0.531203640309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 30) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4914342E-04 (-0.2866794E-03)
number of electron 88.0000016 magnetization
augmentation part 1.8984246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
2.1488 0.7916 0.6444 0.6444 0.3480 0.3480 0.1863 0.1863 0.1474 0.1474
0.1142 0.1016 0.0776 0.0776 0.0705 0.0142 0.0161 0.0203 0.0203 0.0597
0.0597 0.0523 0.0523 0.0503 0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545422061393E+02 energy without entropy= -0.531150650788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1052485E-04 (-0.8793853E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8966680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2223
2.1509 0.7681 0.6626 0.6626 0.3425 0.3425 0.1905 0.1905 0.1474 0.1474
0.1187 0.1000 0.1000 0.0761 0.0761 0.0142 0.0161 0.0203 0.0203 0.0643
0.0643 0.0568 0.0568 0.0512 0.0512 0.0429 0.0295 0.0376 0.0322 0.0346
free energy = -0.545422166641E+02 energy without entropy= -0.531149364623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6331754E-05 (-0.1868461E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8957646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
2.1468 0.7613 0.6793 0.6793 0.3363 0.3363 0.1843 0.1843 0.1667 0.1667
0.1474 0.1474 0.1137 0.0998 0.0767 0.0767 0.0142 0.0161 0.0203 0.0203
0.0682 0.0597 0.0597 0.0533 0.0519 0.0509 0.0429 0.0295 0.0376 0.0322
0.0346
free energy = -0.545422229959E+02 energy without entropy= -0.531145727063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 33) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3697555E-04 (-0.2439645E-04)
number of electron 88.0000017 magnetization
augmentation part 1.8955988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2662
2.1477 1.0679 1.0679 0.8315 0.4779 0.4779 0.3790 0.3790 0.1857 0.1857
0.1474 0.1474 0.1113 0.1063 0.0765 0.0765 0.0694 0.0142 0.0161 0.0203
0.0203 0.0610 0.0610 0.0570 0.0543 0.0513 0.0513 0.0429 0.0295 0.0376
0.0322 0.0346
free energy = -0.545421860203E+02 energy without entropy= -0.531162464800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 34) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1160410E-03 (-0.1476389E-03)
number of electron 88.0000017 magnetization
augmentation part 1.9028237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
2.1253 1.1023 1.1023 0.9495 0.5040 0.5040 0.3735 0.3735 0.1855 0.1855
0.1474 0.1474 0.1101 0.1069 0.0767 0.0767 0.0142 0.0161 0.0203 0.0203
0.0691 0.0691 0.0616 0.0616 0.0569 0.0541 0.0512 0.0512 0.0429 0.0295
0.0376 0.0322 0.0346
free energy = -0.545423020614E+02 energy without entropy= -0.531183517389E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 35) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4185878E-04 (-0.6050611E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9034768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
2.0736 1.3730 0.9113 0.9113 0.5966 0.5966 0.3596 0.3596 0.2359 0.1913
0.1913 0.1474 0.1474 0.1124 0.1065 0.0764 0.0764 0.0142 0.0161 0.0203
0.0203 0.0721 0.0653 0.0603 0.0603 0.0552 0.0548 0.0512 0.0512 0.0429
0.0295 0.0376 0.0322 0.0346
free energy = -0.545423439202E+02 energy without entropy= -0.531206926084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1012236E-03 (-0.5736323E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9034446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.0710 1.4942 0.8197 0.8197 0.6948 0.6948 0.3587 0.3587 0.2931 0.1889
0.1889 0.1474 0.1474 0.1127 0.1066 0.0142 0.0161 0.0203 0.0203 0.0765
0.0765 0.0769 0.0295 0.0322 0.0346 0.0376 0.0668 0.0429 0.0607 0.0512
0.0512 0.0584 0.0562 0.0562 0.0542
free energy = -0.545424451437E+02 energy without entropy= -0.531211360573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 37) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3797609E-04 (-0.4272892E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9054135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2820
2.0986 1.6035 0.8516 0.8516 0.7327 0.7327 0.3686 0.3686 0.3677 0.3677
0.1861 0.1861 0.1474 0.1474 0.1114 0.1066 0.0142 0.0161 0.0203 0.0203
0.0765 0.0765 0.0704 0.0295 0.0675 0.0322 0.0376 0.0346 0.0429 0.0608
0.0608 0.0567 0.0542 0.0512 0.0512 0.0522
free energy = -0.545424831198E+02 energy without entropy= -0.531218251530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 38) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1046788E-03 (-0.9354408E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9043998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2803
2.1058 1.6062 0.8564 0.8564 0.7473 0.7473 0.3748 0.3748 0.3839 0.3839
0.1858 0.1858 0.1474 0.1474 0.1217 0.1127 0.1067 0.0142 0.0161 0.0203
0.0203 0.0765 0.0765 0.0719 0.0295 0.0322 0.0346 0.0376 0.0670 0.0429
0.0606 0.0606 0.0565 0.0541 0.0512 0.0512 0.0527
free energy = -0.545425877986E+02 energy without entropy= -0.531211192829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 39) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1009905E-03 (-0.1339029E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9046427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
2.1327 1.4718 1.0333 1.0333 0.9438 0.9438 0.4985 0.4985 0.3696 0.3696
0.3314 0.1867 0.1867 0.1474 0.1474 0.1116 0.1066 0.0142 0.0161 0.0203
0.0203 0.0765 0.0765 0.0713 0.0295 0.0322 0.0346 0.0376 0.0672 0.0429
0.0606 0.0606 0.0572 0.0566 0.0542 0.0512 0.0512 0.0523
free energy = -0.545426887891E+02 energy without entropy= -0.531211946766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4990727E-04 (-0.2483186E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9053464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3250
2.2327 1.6569 1.2054 1.2054 0.9306 0.9306 0.6531 0.4452 0.4452 0.3684
0.3684 0.3622 0.1866 0.1866 0.1474 0.1474 0.1116 0.1066 0.0142 0.0161
0.0203 0.0203 0.0765 0.0765 0.0711 0.0295 0.0322 0.0346 0.0376 0.0672
0.0429 0.0606 0.0606 0.0572 0.0564 0.0542 0.0512 0.0512 0.0524
free energy = -0.545427386963E+02 energy without entropy= -0.531209707296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 41) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1293770E-03 (-0.7483061E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9065541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
2.4036 1.7084 1.3475 1.3475 0.8779 0.8779 0.7587 0.4743 0.4743 0.3690
0.3690 0.3595 0.3336 0.1867 0.1867 0.1474 0.1474 0.1116 0.1066 0.0142
0.0161 0.0203 0.0203 0.0765 0.0765 0.0712 0.0295 0.0322 0.0346 0.0376
0.0672 0.0429 0.0606 0.0606 0.0571 0.0564 0.0542 0.0512 0.0512 0.0524
free energy = -0.545428680733E+02 energy without entropy= -0.531215117961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 42) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3538597E-04 (-0.8493039E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9049686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
2.4934 1.6145 1.6181 1.6181 0.8564 0.7986 0.7986 0.6581 0.6581 0.4098
0.4098 0.3689 0.3689 0.3267 0.1866 0.1866 0.1474 0.1474 0.1116 0.1066
0.0142 0.0161 0.0203 0.0203 0.0765 0.0765 0.0295 0.0712 0.0322 0.0346
0.0376 0.0672 0.0429 0.0606 0.0606 0.0571 0.0564 0.0542 0.0512 0.0512
0.0524
free energy = -0.545429034593E+02 energy without entropy= -0.531207272542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 43) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.7613083E-04 (-0.1306644E-04)
number of electron 88.0000017 magnetization
augmentation part 1.9026699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
2.5628 1.7906 1.7906 1.7890 0.9371 0.9371 0.8037 0.6961 0.6961 0.4371
0.4371 0.3689 0.3689 0.3354 0.3354 0.1866 0.1866 0.1474 0.1474 0.1116
0.1066 0.0142 0.0161 0.0203 0.0203 0.0765 0.0765 0.0295 0.0712 0.0322
0.0346 0.0376 0.0672 0.0429 0.0606 0.0606 0.0571 0.0564 0.0542 0.0512
0.0512 0.0524
free energy = -0.545429795901E+02 energy without entropy= -0.531194405060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 44) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.3339768E-04 (-0.2256526E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9031584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3942
2.6011 1.8563 1.8563 1.7312 0.9875 0.9875 0.8431 0.6986 0.6986 0.4869
0.4869 0.3690 0.3690 0.3935 0.3935 0.3228 0.1866 0.1866 0.1474 0.1474
0.1116 0.1066 0.0142 0.0161 0.0203 0.0203 0.0765 0.0765 0.0295 0.0712
0.0322 0.0346 0.0376 0.0672 0.0429 0.0606 0.0606 0.0571 0.0564 0.0542
0.0512 0.0512 0.0524
free energy = -0.545430129878E+02 energy without entropy= -0.531195953062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 45) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1565388E-04 (-0.1207887E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9025893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
2.5912 1.9509 1.9509 1.4903 0.9855 0.9855 0.8463 0.8463 0.7646 0.7646
0.4968 0.4632 0.4632 0.3689 0.3689 0.3347 0.3254 0.1866 0.1866 0.1474
0.1474 0.1116 0.1066 0.0142 0.0161 0.0203 0.0203 0.0765 0.0765 0.0295
0.0712 0.0322 0.0346 0.0376 0.0672 0.0429 0.0606 0.0606 0.0571 0.0564
0.0542 0.0512 0.0512 0.0524
free energy = -0.545430286417E+02 energy without entropy= -0.531193097352E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 46) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1623538E-04 (-0.9650346E-06)
number of electron 88.0000017 magnetization
augmentation part 1.9017707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4110
2.9746 2.0989 1.7673 1.7673 1.2702 0.9466 0.9466 0.6283 0.3351 0.3351
0.4525 0.4015 0.3572 0.3396 0.2826 0.2342 0.1582 0.1084 0.1042 0.0107
0.0114 0.0144 0.0169 0.0755 0.0755 0.0269 0.0706 0.0309 0.0376 0.0351
0.0338 0.0659 0.0472 0.0499 0.0521 0.0521 0.0547 0.0570 0.0570 0.0582
free energy = -0.545430448771E+02 energy without entropy= -0.531189161131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 47) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1374691E-04 (-0.2345935E-05)
number of electron 88.0000017 magnetization
augmentation part 1.9033068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4287
3.3736 2.0255 1.9302 1.9302 1.2152 0.9924 0.9924 0.6807 0.5793 0.5115
0.3239 0.3239 0.3774 0.3396 0.3241 0.1818 0.1818 0.1405 0.1124 0.1066
0.0107 0.0118 0.0144 0.0169 0.0757 0.0757 0.0265 0.0710 0.0309 0.0337
0.0351 0.0377 0.0651 0.0473 0.0500 0.0522 0.0522 0.0567 0.0567 0.0577
0.0550
free energy = -0.545430586240E+02 energy without entropy= -0.531197009768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 48) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1374064E-04 (-0.4754238E-06)
number of electron 88.0000017 magnetization
augmentation part 1.9028886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4419
3.3480 2.0987 2.0987 2.1454 1.3122 0.9731 0.9731 0.6880 0.6880 0.4625
0.4625 0.3393 0.3393 0.3787 0.3345 0.3169 0.2001 0.2001 0.1122 0.1077
0.0098 0.0112 0.0146 0.0169 0.0766 0.0766 0.0263 0.0711 0.0308 0.0343
0.0345 0.0360 0.0387 0.0643 0.0617 0.0571 0.0567 0.0502 0.0540 0.0540
0.0521 0.0521
free energy = -0.545430723646E+02 energy without entropy= -0.531198690963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2550996E-05 (-0.3186570E-06)
number of electron 88.0000017 magnetization
augmentation part 1.9028886 magnetization
free energy = -0.545430749156E+02 energy without entropy= -0.531198613695E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0256 2 -94.5090 3 -62.6895 4 -62.0459 5 -62.8584
6 -62.0011 7 -61.9595 8 -61.9874 9 -62.0283 10 -60.2248
11 -79.9523 12 -80.0004 13 -79.8130 14 -79.9128 15 -43.2694
16 -41.7540 17 -41.4366 18 -41.4076 19 -42.3505 20 -41.7137
21 -41.5496 22 -43.0420 23 -42.2497 24 -41.7064 25 -43.3114
26 -43.1844 27 -47.0435 28 -41.5830 29 -41.3864 30 -41.6241
31 -41.4502 32 -41.4514 33 -41.4101 34 -41.5189 35 -41.5485
36 -46.5176 37 -46.7622 38 -43.2954
E-fermi : -5.7313 XC(G=0): -2.0977 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6236 2.00000
2 -20.6087 2.00000
3 -20.5945 2.00000
4 -20.5634 2.00000
5 -16.7137 2.00000
6 -16.2870 2.00000
7 -16.2835 2.00000
8 -16.2633 2.00000
9 -16.1911 2.00000
10 -16.0993 2.00000
11 -15.2997 2.00000
12 -14.5923 2.00000
13 -14.2000 2.00000
14 -12.6635 2.00000
15 -10.6618 2.00000
16 -9.3238 2.00000
17 -8.0374 2.00000
18 -8.0076 2.00000
19 -8.0046 2.00000
20 -8.0010 2.00000
21 -7.9979 2.00000
22 -6.0552 2.04432
23 -6.0153 2.06204
24 -5.9812 2.07073
25 -5.9235 2.04124
26 -5.8542 1.85273
27 -5.8304 1.73515
28 -5.8262 1.71167
29 -5.8201 1.67543
30 -5.8169 1.65637
31 -5.8111 1.61943
32 -5.8100 1.61241
33 -5.8060 1.58626
34 -5.7921 1.48895
35 -5.7882 1.46105
36 -5.7849 1.43590
37 -5.7807 1.40427
38 -5.7766 1.37256
39 -5.7737 1.35029
40 -5.7628 1.26305
41 -5.7603 1.24304
42 -5.7449 1.11524
43 -5.7408 1.08063
44 -5.7359 1.03946
45 -5.7229 0.92919
46 -5.7207 0.91034
47 -5.7037 0.76929
48 -5.6995 0.73468
49 -5.6964 0.70991
50 -5.6918 0.67333
51 -5.6830 0.60460
52 -5.6793 0.57591
53 -5.6741 0.53711
54 -5.6648 0.47053
55 -5.6627 0.45546
56 -5.6577 0.42125
57 -5.6525 0.38729
58 -5.6500 0.37131
59 -5.6395 0.30657
60 -5.6344 0.27694
61 -5.6296 0.25078
62 -5.6230 0.21626
63 -5.6197 0.19976
64 -5.6150 0.17693
65 -5.5867 0.06481
66 -5.5771 0.03554
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.978 27.882 0.000 0.000 0.000 0.000 0.000 0.000
27.882 38.919 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.000 0.001
0.000 0.000 0.000 4.397 -0.000 0.000 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.205 0.000 0.001 15.323 0.001 0.002
0.000 0.001 0.000 8.206 -0.000 0.001 15.325 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.320
total augmentation occupancy for first ion, spin component: 1
1.510 0.191 -0.022 0.003 0.013 0.003 0.002 -0.002
0.191 0.026 0.009 -0.010 -0.007 0.001 -0.000 -0.001
-0.022 0.009 0.470 -0.014 -0.030 0.028 -0.000 -0.001
0.003 -0.010 -0.014 0.433 0.011 -0.000 0.026 -0.000
0.013 -0.007 -0.030 0.011 0.527 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.000 -0.001 0.002 0.000 -0.000
0.002 -0.000 -0.000 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -234.46842 -261.12168 -93.35044 -100.57258 -55.65367 -66.97326
Hartree 741.64425 731.08955 796.04129 -64.48438 -24.69170 -57.10293
E(xc) -295.97931 -296.05632 -295.36634 -0.49882 -0.11689 0.09543
Local -1383.78466 -1337.25941 -1581.39690 168.93807 83.54486 119.51206
n-local -19.08202 -14.82341 -19.57540 4.47741 -0.04164 -4.16762
augment 11.58695 11.49606 11.38936 -0.05751 0.13536 0.22544
Kinetic 1160.91863 1146.58772 1163.63621 -6.56881 -2.73183 8.91137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2582870 -14.1811877 -12.7159280 1.2333716 0.4444999 0.5004818
in kB -4.2913388 -4.5900560 -4.1157922 0.3992081 0.1438723 0.1619920
external PRESSURE = -4.3323957 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.214E+01 -.307E+00 0.830E+01 -.215E+01 0.184E+00 -.848E+01 0.986E-02 0.170E+00 0.271E+00 0.185E-04 -.145E-03 0.591E-03
-.174E+02 -.177E+02 0.750E+02 0.156E+02 0.159E+02 -.700E+02 0.169E+01 0.183E+01 -.422E+01 -.266E-02 -.996E-04 0.127E-02
-.738E+01 0.272E+02 0.144E+01 0.799E+01 -.294E+02 -.128E+01 -.769E+00 0.262E+01 -.196E+00 0.192E-03 -.876E-03 -.522E-04
0.179E+02 -.177E+02 0.115E+02 -.280E+02 0.308E+02 -.174E+02 0.102E+02 -.131E+02 0.589E+01 -.157E-02 -.267E-03 -.103E-03
-.179E+01 -.514E+01 0.852E+01 0.153E+01 0.506E+01 -.889E+01 0.396E+00 0.974E-01 0.598E+00 0.472E-03 -.244E-04 0.370E-03
0.144E+02 0.179E+01 0.159E+02 -.207E+02 -.301E+01 -.316E+02 0.631E+01 0.119E+01 0.158E+02 0.130E-02 -.214E-03 0.991E-03
0.143E+02 -.177E+02 0.186E+02 -.256E+02 0.267E+02 -.285E+02 0.112E+02 -.896E+01 0.982E+01 0.837E-03 0.840E-03 -.499E-06
0.387E+01 0.370E+01 0.261E+02 -.319E+01 -.816E+01 -.419E+02 -.725E+00 0.462E+01 0.165E+02 -.965E-03 -.251E-03 -.670E-04
-.198E+02 0.616E+01 -.115E+01 0.348E+02 -.885E+01 -.770E+01 -.151E+02 0.274E+01 0.894E+01 0.286E-02 -.210E-02 -.834E-03
0.220E+02 0.213E+02 -.552E+02 -.239E+02 -.233E+02 0.605E+02 0.214E+01 0.230E+01 -.597E+01 -.176E-02 0.252E-03 -.442E-03
-.174E+02 -.379E+01 0.106E+02 0.181E+02 0.316E+01 -.105E+02 -.910E+00 0.746E+00 0.424E-01 -.812E-03 -.262E-02 0.221E-02
-.777E+01 0.303E+02 -.141E+02 0.812E+01 -.307E+02 0.140E+02 -.416E+00 0.690E+00 -.218E-01 0.192E-02 -.644E-03 0.892E-03
0.487E+01 -.439E+01 0.648E+00 -.594E+01 0.509E+01 0.440E+00 0.118E+01 -.794E+00 -.129E+01 -.781E-03 0.912E-03 -.197E-02
0.894E+00 -.165E+02 -.173E+02 -.948E+00 0.165E+02 0.168E+02 0.767E-01 0.212E-01 0.510E+00 -.145E-02 0.192E-02 -.706E-03
0.316E+02 -.451E+01 -.214E+02 -.358E+02 0.527E+01 0.239E+02 0.434E+01 -.808E+00 -.258E+01 -.828E-03 -.184E-03 0.714E-03
-.146E+01 -.243E+01 -.784E+00 0.142E+01 0.234E+01 0.807E+00 0.373E-02 0.230E-01 -.355E-02 0.204E-03 0.413E-03 -.183E-03
0.182E+01 0.228E+01 -.520E+00 -.187E+01 -.230E+01 0.523E+00 0.630E-02 0.730E-02 0.236E-01 0.612E-04 -.193E-03 -.211E-04
0.184E+01 -.131E+01 -.299E+01 -.187E+01 0.119E+01 0.287E+01 0.171E-01 -.110E-01 -.325E-01 0.186E-03 0.413E-04 0.158E-03
0.970E+01 -.162E+02 -.110E+01 -.101E+02 0.171E+02 0.131E+01 0.129E+01 -.295E+01 -.556E+00 -.141E-04 -.247E-03 -.348E-03
0.397E+00 -.605E+01 -.398E+01 -.296E+00 0.581E+01 0.383E+01 -.899E-01 0.838E-01 -.732E-01 0.431E-03 -.109E-02 0.354E-03
-.120E+01 -.411E+01 -.244E+01 0.121E+01 0.407E+01 0.244E+01 -.233E-01 0.976E-02 -.158E-01 0.137E-03 0.207E-04 0.107E-03
0.297E+01 -.994E+01 -.345E+02 -.313E+01 0.111E+02 0.385E+02 0.162E+00 -.132E+01 -.472E+01 -.269E-03 0.190E-03 0.959E-03
-.249E+01 0.358E+01 0.439E+01 0.287E+01 -.447E+01 -.454E+01 -.118E+01 0.255E+01 0.497E+00 0.557E-04 -.230E-03 -.552E-03
0.663E+01 0.191E+01 -.137E+01 -.640E+01 -.188E+01 0.135E+01 -.319E-01 -.101E-01 -.190E-01 -.137E-03 0.441E-04 -.983E-04
-.244E+02 0.189E+02 -.215E+02 0.278E+02 -.217E+02 0.246E+02 -.329E+01 0.283E+01 -.306E+01 0.188E-03 0.191E-03 -.771E-05
-.130E+02 -.262E+01 -.370E+02 0.149E+02 0.290E+01 0.418E+02 -.199E+01 -.225E+00 -.488E+01 0.711E-04 -.108E-04 -.491E-03
0.144E+02 0.156E+01 0.107E+02 -.165E+02 -.168E+01 -.113E+02 0.371E+01 0.332E+00 0.102E+01 0.374E-03 -.213E-03 -.152E-03
0.983E+00 -.196E+00 0.217E+01 -.962E+00 0.139E+00 -.212E+01 0.608E-03 -.325E-02 0.748E-02 0.225E-03 0.198E-03 -.122E-03
0.159E+01 -.479E+00 0.192E+01 -.158E+01 0.498E+00 -.191E+01 0.194E-02 0.131E-01 0.132E-01 -.224E-03 -.143E-03 -.585E-04
-.141E+01 -.316E+01 -.195E+01 0.129E+01 0.288E+01 0.183E+01 0.112E-01 -.183E-01 -.528E-01 -.443E-03 -.188E-03 -.375E-04
0.301E+01 0.669E-01 -.757E+00 -.291E+01 -.123E-01 0.738E+00 0.340E-01 0.168E-01 -.152E-01 -.194E-03 0.121E-03 -.377E-04
-.355E+01 -.396E+00 0.302E+01 0.348E+01 0.304E+00 -.287E+01 -.199E-01 -.492E-02 0.173E-01 0.376E-03 -.158E-03 0.304E-03
-.305E+00 0.435E+00 0.331E+01 0.347E+00 -.439E+00 -.328E+01 -.831E-02 0.107E-01 0.258E-01 -.105E-03 0.582E-04 -.187E-03
0.158E+01 -.267E+01 -.995E+00 -.158E+01 0.267E+01 0.994E+00 -.782E-03 -.394E-02 -.973E-02 0.416E-04 0.970E-04 -.137E-03
-.200E+01 -.419E+01 0.226E+01 0.190E+01 0.423E+01 -.233E+01 -.117E-01 -.308E-02 -.561E-01 -.149E-03 0.360E-03 -.146E-03
-.676E+01 -.396E+01 -.174E+02 0.704E+01 0.398E+01 0.193E+02 -.605E+00 -.285E+00 -.243E+01 0.625E-03 -.314E-03 0.168E-03
-.191E+02 -.154E+01 0.150E+02 0.206E+02 0.150E+01 -.160E+02 -.294E+01 -.208E-01 0.141E+01 0.448E-03 -.201E-03 -.560E-04
-.215E+02 0.295E+02 -.122E+02 0.245E+02 -.334E+02 0.140E+02 -.302E+01 0.392E+01 -.181E+01 0.397E-04 -.588E-03 0.195E-03
-----------------------------------------------------------------------------------------------
-.116E+02 0.168E+01 -.294E+02 -.639E-13 -.426E-13 -.444E-13 0.116E+02 -.167E+01 0.294E+02 -.129E-02 -.534E-02 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.003134 0.045924 0.099229
20.45519 2.96947 6.67838 -0.116072 -0.003982 0.775028
8.61211 2.18179 10.72929 -0.156840 0.412037 -0.032594
21.92012 7.82737 1.22942 0.020963 -0.005690 0.005675
2.94514 15.25237 7.70276 0.142921 0.023020 0.227860
3.32045 11.98205 10.47156 0.007360 -0.033793 0.087438
15.07068 11.73071 9.25886 -0.073039 0.001295 -0.080127
0.66368 9.91698 5.65692 -0.044802 0.158268 0.695397
11.65096 4.83714 3.10126 -0.138254 0.048753 0.086557
19.92444 2.49636 8.30610 0.290665 0.306379 -0.639597
16.82378 5.05257 12.29645 -0.213367 0.109757 0.123551
14.79987 2.49774 0.42343 -0.055902 0.273241 -0.055181
8.74734 8.02822 12.99899 0.113029 -0.089975 -0.199914
8.18131 10.33745 17.14349 0.020608 0.041243 0.031172
10.67761 5.01866 3.68559 0.150080 -0.047061 -0.124040
10.02389 13.95419 1.05810 -0.033456 -0.064430 0.019412
6.07417 3.79727 2.14206 -0.048688 -0.015717 0.027001
3.63929 2.97013 10.78113 -0.005154 -0.131864 -0.157875
7.84258 4.78663 10.77390 0.897365 -2.051412 -0.351657
14.33493 5.77509 14.67287 0.011607 -0.153807 -0.215635
16.70983 9.51335 14.69172 -0.021416 -0.028314 -0.009530
0.62602 10.23197 6.78115 0.004441 -0.181017 -0.684333
8.19388 3.96968 10.63813 -0.791984 1.669516 0.341263
5.08966 7.65345 13.60370 0.200613 0.018559 -0.037094
15.77637 11.12464 9.91444 0.102226 0.041457 0.009799
3.75219 12.03540 11.52947 -0.058746 0.059367 -0.156770
11.86136 7.22369 11.81367 1.675296 0.207272 0.417042
15.08396 15.06171 6.76711 0.021083 -0.059789 0.052596
17.91131 8.91595 6.54267 0.011634 0.031983 0.025119
-0.53262 6.20969 8.97159 -0.110561 -0.303005 -0.170268
0.31174 9.58485 12.01419 0.129936 0.071419 -0.034121
6.71817 13.74622 8.48546 -0.084424 -0.097158 0.169647
2.31225 2.13927 3.52365 0.032967 0.006880 0.056473
2.26889 12.66987 0.62819 -0.004740 -0.009522 -0.010625
8.27602 11.24468 10.63175 -0.114642 0.031665 -0.124747
12.35196 7.33638 12.70116 -0.323307 -0.265008 -0.508058
12.77740 7.25867 11.57577 -1.415938 -0.054806 0.384154
0.57595 6.97863 1.62176 -0.024597 0.038315 -0.042245
-----------------------------------------------------------------------------------
total drift: 0.021489 0.003411 -0.004931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.5430749156 eV
energy without entropy= -53.1198613695 energy(sigma->0) = -54.06867040
d Force = 0.6612771E-01[ 0.782E-01, 0.540E-01] d Energy = 0.6643119E-01-0.303E-03
d Force =-0.2217318E+01[-0.228E+01,-0.216E+01] d Ewald =-0.2216442E+01-0.876E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.846E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.7896
eigenvalue spectrum of G is313.9283133.6321 39.4342 39.4342 25.9725 25.9725 10.6503 10.6503 5.1034 4.1200
0.6236 0.6951 0.6951 0.4660 0.4660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2815464E+00 (-0.5840473E+01)
number of electron 88.0000024 magnetization
augmentation part 1.8624786 magnetization
free energy = -0.542615259475E+02 energy without entropy= -0.528196750955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1073302E+02 (-0.4870486E+01)
number of electron 88.0000010 magnetization
augmentation part 2.3252590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0694
0.0694
free energy = -0.649945500185E+02 energy without entropy= -0.644783238555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3894239E+01 (-0.9185349E+00)
number of electron 88.0000078 magnetization
augmentation part 1.1485643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0717
0.1011 0.0424
free energy = -0.611003111540E+02 energy without entropy= -0.604662821351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9503257E+00 (-0.9502305E+00)
number of electron 88.0000008 magnetization
augmentation part 2.5497119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1033
0.2076 0.0606 0.0417
free energy = -0.601499854726E+02 energy without entropy= -0.593040651781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3087317E+01 (-0.6844026E+00)
number of electron 87.9999997 magnetization
augmentation part 1.9361404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0837
0.2056 0.0534 0.0515 0.0243
free energy = -0.570626684827E+02 energy without entropy= -0.565959994207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1690398E+01 (-0.1979529E+00)
number of electron 88.0000047 magnetization
augmentation part 1.9743240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0720
0.1591 0.0863 0.0576 0.0380 0.0190
free energy = -0.553722700077E+02 energy without entropy= -0.543526852147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3072727E+00 (-0.1867946E+00)
number of electron 88.0000000 magnetization
augmentation part 1.7150603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0731
0.1393 0.1393 0.0678 0.0467 0.0280 0.0175
free energy = -0.550649972977E+02 energy without entropy= -0.537507941647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3562703E-01 (-0.1236363E+00)
number of electron 88.0000027 magnetization
augmentation part 2.5927880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0808
0.1866 0.1866 0.0642 0.0572 0.0337 0.0211 0.0163
free energy = -0.550293702627E+02 energy without entropy= -0.541168451496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4075086E+00 (-0.6936431E-01)
number of electron 88.0000036 magnetization
augmentation part 2.0837091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0878
0.2297 0.2297 0.0629 0.0629 0.0473 0.0294 0.0233 0.0171
free energy = -0.546218616438E+02 energy without entropy= -0.534703998071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2946323E+00 (-0.4429983E-01)
number of electron 88.0000029 magnetization
augmentation part 1.8220103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0961
0.2720 0.2720 0.0853 0.0853 0.0462 0.0372 0.0267 0.0229 0.0170
free energy = -0.543272293433E+02 energy without entropy= -0.531128042989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2029586E+00 (-0.7285132E-01)
number of electron 88.0000036 magnetization
augmentation part 1.5810315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1085
0.3256 0.3256 0.1218 0.1109 0.0534 0.0450 0.0370 0.0170 0.0271 0.0218
free energy = -0.541242707920E+02 energy without entropy= -0.527563995287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 12) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1560868E+00 (-0.1996737E+00)
number of electron 88.0000024 magnetization
augmentation part 1.4118690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1056
0.3237 0.3237 0.1602 0.1090 0.0547 0.0547 0.0385 0.0325 0.0170 0.0221
0.0252
free energy = -0.542803576108E+02 energy without entropy= -0.529211761921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2114825E-02 (-0.2141010E+00)
number of electron 88.0000026 magnetization
augmentation part 1.5894886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0964
0.3154 0.3154 0.1303 0.1261 0.0518 0.0518 0.0396 0.0170 0.0217 0.0292
0.0292 0.0293
free energy = -0.542782427861E+02 energy without entropy= -0.529315055425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 14) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3729205E-01 (-0.7131736E-01)
number of electron 88.0000024 magnetization
augmentation part 1.5914848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1064
0.2415 0.2415 0.2499 0.2499 0.0980 0.0720 0.0555 0.0453 0.0359 0.0170
0.0218 0.0291 0.0256
free energy = -0.543155348378E+02 energy without entropy= -0.529521139443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 15) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2362900E-01 (-0.1458551E+00)
number of electron 88.0000032 magnetization
augmentation part 1.8762553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1080
0.2595 0.2595 0.2681 0.2681 0.0922 0.0870 0.0638 0.0473 0.0407 0.0170
0.0326 0.0218 0.0255 0.0283
free energy = -0.543391638417E+02 energy without entropy= -0.528781626815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 16) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8532301E-01 (-0.7595822E-01)
number of electron 88.0000027 magnetization
augmentation part 1.8748852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1085
0.2784 0.2784 0.2537 0.2537 0.1186 0.1186 0.0601 0.0601 0.0409 0.0409
0.0170 0.0322 0.0218 0.0278 0.0258
free energy = -0.544244868537E+02 energy without entropy= -0.531952732182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9640650E-02 (-0.3224230E-01)
number of electron 88.0000026 magnetization
augmentation part 2.0242492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1152
0.3280 0.3280 0.2761 0.2761 0.1181 0.1181 0.0723 0.0723 0.0522 0.0413
0.0373 0.0170 0.0321 0.0218 0.0275 0.0257
free energy = -0.544148462036E+02 energy without entropy= -0.531712339619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.8188420E-01 (-0.3682254E-01)
number of electron 88.0000024 magnetization
augmentation part 1.7288707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1349
0.5131 0.5131 0.2513 0.2513 0.1549 0.1549 0.0935 0.0595 0.0595 0.0411
0.0411 0.0170 0.0355 0.0323 0.0218 0.0273 0.0257
free energy = -0.543329620034E+02 energy without entropy= -0.528811725761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 19) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8186698E-01 (-0.5256836E-01)
number of electron 88.0000023 magnetization
augmentation part 2.0380914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1597
0.7669 0.7669 0.2441 0.2441 0.1715 0.1715 0.0942 0.0622 0.0574 0.0574
0.0409 0.0409 0.0170 0.0218 0.0320 0.0320 0.0257 0.0270
free energy = -0.544148289824E+02 energy without entropy= -0.531588246305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6684790E-01 (-0.4855427E-01)
number of electron 88.0000033 magnetization
augmentation part 1.6251705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1636
0.8131 0.8131 0.2396 0.2396 0.1919 0.1919 0.1204 0.0964 0.0597 0.0597
0.0482 0.0401 0.0401 0.0170 0.0218 0.0318 0.0318 0.0257 0.0270
free energy = -0.543479810777E+02 energy without entropy= -0.528312367254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4410536E-01 (-0.3337961E-01)
number of electron 88.0000035 magnetization
augmentation part 1.8691129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
0.8354 0.8354 0.2385 0.2385 0.2277 0.1783 0.1783 0.0992 0.0609 0.0609
0.0527 0.0170 0.0455 0.0395 0.0395 0.0218 0.0317 0.0317 0.0257 0.0270
free energy = -0.543920864425E+02 energy without entropy= -0.530265998058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2398497E-01 (-0.3108053E-01)
number of electron 88.0000025 magnetization
augmentation part 1.9491724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1677
0.8208 0.8208 0.4165 0.2382 0.2382 0.1741 0.1741 0.1040 0.0911 0.0585
0.0585 0.0529 0.0170 0.0412 0.0388 0.0388 0.0218 0.0318 0.0318 0.0257
0.0270
free energy = -0.543681014716E+02 energy without entropy= -0.530123765062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3387704E-01 (-0.1077863E-01)
number of electron 88.0000023 magnetization
augmentation part 2.0484884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1694
0.8185 0.8185 0.5248 0.2389 0.2389 0.1684 0.1684 0.1522 0.0967 0.0603
0.0603 0.0539 0.0539 0.0170 0.0409 0.0388 0.0388 0.0218 0.0317 0.0317
0.0257 0.0270
free energy = -0.544019785151E+02 energy without entropy= -0.531333005278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.4445831E-01 (-0.5421768E-02)
number of electron 88.0000022 magnetization
augmentation part 2.0277351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1705
0.8191 0.8191 0.3856 0.3856 0.2398 0.2398 0.1622 0.1622 0.1043 0.1043
0.0615 0.0615 0.0519 0.0519 0.0170 0.0394 0.0394 0.0388 0.0218 0.0317
0.0317 0.0257 0.0270
free energy = -0.543575202061E+02 energy without entropy= -0.530298225000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1080179E-01 (-0.4294233E-02)
number of electron 88.0000025 magnetization
augmentation part 1.9448243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1795
0.9358 0.6103 0.5696 0.5696 0.2410 0.2410 0.1750 0.1750 0.1287 0.1015
0.0638 0.0638 0.0548 0.0548 0.0510 0.0170 0.0391 0.0391 0.0396 0.0218
0.0317 0.0317 0.0257 0.0270
free energy = -0.543467184135E+02 energy without entropy= -0.529767811759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2130892E-02 (-0.1863065E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9291325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1824
0.9433 0.6794 0.6794 0.5402 0.2414 0.2414 0.1781 0.1781 0.1357 0.1042
0.0818 0.0606 0.0606 0.0597 0.0514 0.0514 0.0170 0.0393 0.0393 0.0391
0.0218 0.0317 0.0317 0.0257 0.0270
free energy = -0.543445875212E+02 energy without entropy= -0.529556144519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3871569E-02 (-0.1351725E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9523119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1946
0.9735 0.8352 0.8352 0.4087 0.2413 0.2413 0.2866 0.1679 0.1679 0.1692
0.1004 0.0805 0.0619 0.0619 0.0532 0.0532 0.0499 0.0170 0.0392 0.0392
0.0393 0.0218 0.0317 0.0317 0.0257 0.0270
free energy = -0.543407159523E+02 energy without entropy= -0.529564952130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4953302E-02 (-0.1118990E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9535668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2094
1.0120 1.0228 1.0228 0.4021 0.4021 0.2410 0.2410 0.1661 0.1661 0.1684
0.1008 0.0895 0.0656 0.0621 0.0621 0.0170 0.0546 0.0512 0.0512 0.0218
0.0392 0.0392 0.0393 0.0257 0.0270 0.0317 0.0317
free energy = -0.543357626502E+02 energy without entropy= -0.529427143587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2068861E-03 (-0.6338224E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9707493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
1.1209 1.1209 1.0348 0.4162 0.4162 0.2409 0.2409 0.2099 0.1674 0.1674
0.1248 0.1012 0.0800 0.0619 0.0619 0.0618 0.0170 0.0529 0.0529 0.0497
0.0218 0.0392 0.0392 0.0393 0.0257 0.0270 0.0317 0.0317
free energy = -0.543359695362E+02 energy without entropy= -0.529573413863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.8514571E-03 (-0.8293682E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9833401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2428
1.2916 1.2916 1.0954 0.5470 0.5470 0.4096 0.2408 0.2408 0.1711 0.1711
0.1489 0.1008 0.0977 0.0778 0.0618 0.0618 0.0170 0.0577 0.0528 0.0528
0.0502 0.0218 0.0392 0.0392 0.0393 0.0257 0.0270 0.0317 0.0317
free energy = -0.543351180791E+02 energy without entropy= -0.529575719112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1641290E-01 (-0.6137651E-02)
number of electron 88.0000025 magnetization
augmentation part 1.9761853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2392
1.3212 1.3212 1.1065 0.5580 0.5580 0.4042 0.2408 0.2408 0.1713 0.1713
0.1486 0.0991 0.0991 0.0781 0.0170 0.0614 0.0614 0.0218 0.0591 0.0257
0.0270 0.0317 0.0317 0.0392 0.0392 0.0393 0.0523 0.0523 0.0509 0.0460
free energy = -0.543187051790E+02 energy without entropy= -0.529235812288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 32) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1244805E-02 (-0.8485729E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9744264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2347
1.2574 1.2574 1.0777 0.5356 0.5356 0.4589 0.2408 0.2408 0.2298 0.1708
0.1708 0.1491 0.1013 0.0984 0.0779 0.0659 0.0618 0.0618 0.0170 0.0570
0.0528 0.0528 0.0501 0.0218 0.0392 0.0392 0.0393 0.0257 0.0270 0.0317
0.0317
free energy = -0.543174603737E+02 energy without entropy= -0.529171062739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1373586E-02 (-0.5063015E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9712444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
1.2000 1.2000 1.0583 0.6572 0.5287 0.5287 0.4814 0.2409 0.2409 0.1708
0.1708 0.1476 0.1285 0.1070 0.0982 0.0760 0.0170 0.0693 0.0618 0.0618
0.0572 0.0528 0.0528 0.0502 0.0218 0.0392 0.0392 0.0393 0.0257 0.0270
0.0317 0.0317
free energy = -0.543188339596E+02 energy without entropy= -0.529144444900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1999792E-02 (-0.3405583E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9776583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
1.1876 1.1876 1.0552 0.7860 0.5323 0.5323 0.4734 0.2409 0.2409 0.1707
0.1707 0.1433 0.1433 0.1069 0.0981 0.0756 0.0703 0.0618 0.0618 0.0170
0.0573 0.0528 0.0528 0.0502 0.0218 0.0392 0.0392 0.0393 0.0257 0.0270
0.0317 0.0317 0.0343
free energy = -0.543208337521E+02 energy without entropy= -0.529213564935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1066549E-03 (-0.1144903E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9737578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
1.3403 1.3403 0.9411 0.6802 0.6185 0.6185 0.4812 0.4812 0.2409 0.2409
0.2144 0.1701 0.1701 0.1500 0.1036 0.0982 0.0766 0.0170 0.0218 0.0698
0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393 0.0618 0.0618 0.0501
0.0528 0.0528 0.0569 0.0601
free energy = -0.543207270973E+02 energy without entropy= -0.529187769063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 36) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2896527E-03 (-0.6345500E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9915225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2789
1.6327 1.6327 0.9145 0.9145 0.7391 0.7391 0.4375 0.4375 0.2409 0.2409
0.2547 0.1701 0.1701 0.1501 0.1038 0.0982 0.0765 0.0765 0.0170 0.0218
0.0667 0.0618 0.0618 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393
0.0501 0.0528 0.0528 0.0569 0.0576
free energy = -0.543210167500E+02 energy without entropy= -0.529326426083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2331388E-02 (-0.2949999E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9613353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2822
1.6624 1.6624 0.9567 0.9567 0.8115 0.8115 0.4227 0.4227 0.2409 0.2409
0.2522 0.1700 0.1700 0.1494 0.1494 0.1025 0.0981 0.0170 0.0778 0.0218
0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393 0.0713 0.0618 0.0618
0.0664 0.0501 0.0528 0.0528 0.0573 0.0555
free energy = -0.543186853624E+02 energy without entropy= -0.529065551876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6922639E-02 (-0.2940274E-02)
number of electron 88.0000026 magnetization
augmentation part 1.9243396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
1.6470 1.6470 0.9455 0.9455 0.8729 0.8729 0.4186 0.4186 0.2409 0.2409
0.2034 0.2034 0.1699 0.1699 0.1515 0.1022 0.0980 0.0803 0.0170 0.0742
0.0218 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393 0.0669 0.0617
0.0617 0.0583 0.0501 0.0528 0.0528 0.0549 0.0549
free energy = -0.543256080015E+02 energy without entropy= -0.528927932810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1735671E-02 (-0.1072020E-02)
number of electron 88.0000025 magnetization
augmentation part 1.9252419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2723
1.6401 1.6401 0.9623 0.9623 0.8478 0.8478 0.4163 0.4163 0.2409 0.2409
0.2194 0.2194 0.1700 0.1700 0.1508 0.0542 0.1027 0.0980 0.0800 0.0170
0.0749 0.0218 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393 0.0674
0.0617 0.0617 0.0602 0.0501 0.0528 0.0528 0.0564 0.0555
free energy = -0.543273436721E+02 energy without entropy= -0.528975688056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1003461E-02 (-0.6096602E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9223883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
1.6376 1.6376 0.9608 0.9608 0.8568 0.8568 0.4169 0.4169 0.2409 0.2409
0.2163 0.2163 0.1700 0.1700 0.1508 0.0479 0.0479 0.1027 0.0980 0.0797
0.0170 0.0749 0.0218 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393
0.0674 0.0618 0.0618 0.0603 0.0501 0.0528 0.0528 0.0565 0.0553
free energy = -0.543283471335E+02 energy without entropy= -0.528972338848E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 41) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5545341E-03 (-0.4003596E-03)
number of electron 88.0000025 magnetization
augmentation part 1.9252757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2727
1.7072 1.7072 0.9367 0.9367 0.8616 0.8616 0.4141 0.4141 0.2409 0.2409
0.2683 0.2066 0.2066 0.2121 0.1701 0.1701 0.1506 0.1030 0.0980 0.0813
0.0170 0.0756 0.0218 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392 0.0393
0.0681 0.0618 0.0618 0.0629 0.0570 0.0528 0.0528 0.0556 0.0502 0.0500
free energy = -0.543277925994E+02 energy without entropy= -0.528974692983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7482140E-03 (-0.2890592E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9266203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2757
1.7779 1.7779 0.8745 0.8745 0.8624 0.8624 0.4153 0.4153 0.3166 0.3166
0.2409 0.2409 0.2362 0.2362 0.1702 0.1702 0.1559 0.1475 0.1036 0.0981
0.0170 0.0817 0.0766 0.0218 0.0257 0.0270 0.0317 0.0317 0.0392 0.0392
0.0393 0.0689 0.0618 0.0618 0.0649 0.0574 0.0501 0.0528 0.0528 0.0554
0.0532
free energy = -0.543285408134E+02 energy without entropy= -0.528987515060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1510250E-02 (-0.2112978E-03)
number of electron 88.0000026 magnetization
augmentation part 1.9300027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3002
1.5138 1.5138 1.5149 1.1204 0.7210 0.7210 0.7343 0.7343 0.3926 0.3926
0.2409 0.2409 0.3028 0.2877 0.2877 0.1701 0.1701 0.1918 0.1503 0.1033
0.0980 0.0814 0.0170 0.0762 0.0218 0.0257 0.0270 0.0317 0.0317 0.0392
0.0392 0.0393 0.0686 0.0618 0.0618 0.0643 0.0573 0.0501 0.0528 0.0528
0.0554 0.0525
free energy = -0.543270305632E+02 energy without entropy= -0.528981841767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2117537E-02 (-0.5341087E-03)
number of electron 88.0000026 magnetization
augmentation part 1.8819158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
1.6542 1.6542 1.2842 1.2842 0.9169 0.9169 0.7767 0.7767 0.4066 0.4066
0.2409 0.2409 0.3183 0.3183 0.2906 0.2906 0.1702 0.1702 0.1933 0.1504
0.1033 0.0980 0.0170 0.0814 0.0762 0.0218 0.0257 0.0270 0.0317 0.0317
0.0392 0.0392 0.0393 0.0686 0.0618 0.0618 0.0643 0.0573 0.0501 0.0528
0.0528 0.0554 0.0525
free energy = -0.543291481006E+02 energy without entropy= -0.528826429388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7295074E-02 (-0.1019390E-02)
number of electron 88.0000025 magnetization
augmentation part 1.8803345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
1.7898 1.7898 1.3864 1.3864 0.9737 0.9737 0.7451 0.7451 0.4404 0.4404
0.2409 0.2409 0.3152 0.3104 0.3104 0.2984 0.2984 0.1702 0.1702 0.1920
0.1504 0.1033 0.0981 0.0814 0.0170 0.0762 0.0218 0.0257 0.0270 0.0317
0.0317 0.0392 0.0392 0.0393 0.0686 0.0618 0.0618 0.0643 0.0573 0.0501
0.0528 0.0528 0.0554 0.0525
free energy = -0.543364431742E+02 energy without entropy= -0.528923278324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 46) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.9583016E-02 (-0.8420250E-03)
number of electron 88.0000025 magnetization
augmentation part 1.8904964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
1.6258 1.4646 1.4646 1.2914 1.2914 0.7761 0.7761 0.4591 0.3710 0.3710
0.2627 0.2627 0.3011 0.1108 0.1108 0.1856 0.1789 0.0985 0.0887 0.0100
0.0180 0.0180 0.0202 0.0779 0.0779 0.0311 0.0311 0.0355 0.0364 0.0412
0.0412 0.0687 0.0666 0.0591 0.0591 0.0505 0.0518 0.0572 0.0561 0.0551
free energy = -0.543268601584E+02 energy without entropy= -0.528829432720E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1018585E-03 (-0.1987230E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9060453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3129
1.6624 1.5092 1.5092 1.2855 1.2855 0.7708 0.7708 0.1706 0.4384 0.3713
0.3713 0.3239 0.3239 0.2285 0.2285 0.2026 0.0463 0.1743 0.0982 0.0905
0.0096 0.0175 0.0175 0.0213 0.0790 0.0790 0.0310 0.0310 0.0358 0.0358
0.0419 0.0419 0.0685 0.0672 0.0594 0.0594 0.0501 0.0520 0.0553 0.0553
0.0568
free energy = -0.543267582998E+02 energy without entropy= -0.528899121500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2809804E-02 (-0.3604466E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9037155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
1.5381 1.5381 1.4926 1.3914 1.3914 0.7344 0.7344 0.6260 0.4573 0.4573
0.4208 0.3561 0.3041 0.3041 0.2207 0.2207 0.2316 0.1745 0.0994 0.0907
0.0101 0.0807 0.0144 0.0209 0.0209 0.0771 0.0330 0.0330 0.0300 0.0690
0.0673 0.0353 0.0362 0.0591 0.0591 0.0456 0.0456 0.0437 0.0502 0.0545
0.0545 0.0567
free energy = -0.543295681035E+02 energy without entropy= -0.528912905732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 49) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4679969E-02 (-0.3171543E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9071702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.7590 1.7590 1.4235 1.4235 1.0121 0.9413 0.9413 0.7228 0.7228 0.5217
0.3783 0.3783 0.2449 0.2449 0.2846 0.2846 0.1958 0.1764 0.1204 0.1204
0.0883 0.0883 0.0830 0.0102 0.0151 0.0151 0.0606 0.0606 0.0213 0.0695
0.0315 0.0315 0.0366 0.0366 0.0421 0.0421 0.0649 0.0636 0.0501 0.0510
0.0545 0.0566 0.0566
free energy = -0.543248881345E+02 energy without entropy= -0.528875167666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 50) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1061978E-03 (-0.7067378E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9049513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3985
2.2109 2.2109 1.9734 1.9734 1.2144 1.2144 0.7595 0.7595 0.6628 0.5096
0.5096 0.2726 0.2726 0.3354 0.3354 0.2755 0.2755 0.1949 0.1949 0.1717
0.1038 0.0098 0.0840 0.0840 0.0851 0.0154 0.0154 0.0204 0.0496 0.0496
0.0304 0.0694 0.0328 0.0360 0.0381 0.0410 0.0657 0.0455 0.0495 0.0537
0.0537 0.0594 0.0581 0.0576
free energy = -0.543247819367E+02 energy without entropy= -0.528857762819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 51) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2690902E-02 (-0.6304685E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9068799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3546
2.2995 2.2995 1.3204 1.1902 1.1902 0.7796 0.7796 0.4692 0.4692 0.3945
0.3401 0.3401 0.2172 0.2172 0.2058 0.2058 0.1606 0.1180 0.1180 0.0853
0.0853 0.0984 0.0113 0.0113 0.0146 0.0205 0.0816 0.0333 0.0333 0.0361
0.0361 0.0696 0.0649 0.0649 0.0482 0.0509 0.0583 0.0538 0.0555 0.0555
free energy = -0.543220910350E+02 energy without entropy= -0.528846744545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7385552E-03 (-0.6083211E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9075144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3675
2.3384 2.3384 1.8604 1.1794 1.1794 0.9223 0.5661 0.5661 0.5141 0.3856
0.3856 0.3527 0.3527 0.1848 0.1848 0.1984 0.1188 0.1188 0.1634 0.0982
0.0982 0.1044 0.0112 0.0112 0.0147 0.0205 0.0815 0.0289 0.0310 0.0362
0.0367 0.0693 0.0693 0.0643 0.0478 0.0505 0.0576 0.0576 0.0567 0.0553
0.0553
free energy = -0.543213524798E+02 energy without entropy= -0.528841244780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 53) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4930479E-03 (-0.3821783E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9057173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
2.5447 2.5447 1.8765 1.0754 1.0754 0.9171 0.6709 0.6709 0.5793 0.5162
0.3574 0.3574 0.3458 0.3458 0.1889 0.1889 0.1985 0.1092 0.1092 0.1227
0.0980 0.0980 0.0824 0.0113 0.0113 0.0175 0.0175 0.0201 0.0705 0.0705
0.0325 0.0342 0.0370 0.0392 0.0617 0.0617 0.0622 0.0477 0.0508 0.0562
0.0552 0.0552
free energy = -0.543218455277E+02 energy without entropy= -0.528842305243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 54) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4007334E-03 (-0.2512330E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9044096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
2.5753 2.5753 2.1537 1.0392 1.0392 1.1172 0.7799 0.7799 0.6763 0.4896
0.4896 0.3453 0.3453 0.2801 0.2801 0.2029 0.2029 0.2006 0.1117 0.1117
0.0912 0.0912 0.0988 0.0102 0.0102 0.0160 0.0793 0.0237 0.0237 0.0741
0.0296 0.0333 0.0366 0.0366 0.0433 0.0632 0.0632 0.0628 0.0504 0.0520
0.0563 0.0563 0.0561
free energy = -0.543222462610E+02 energy without entropy= -0.528832602168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 55) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2226741E-03 (-0.1692549E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9019474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4100
2.5634 2.5634 2.0685 1.4394 1.3018 1.3018 0.6819 0.6819 0.6646 0.5846
0.5846 0.3611 0.3611 0.3497 0.3023 0.3023 0.1032 0.1032 0.2066 0.1789
0.1789 0.1002 0.1002 0.0100 0.0100 0.0144 0.0157 0.0803 0.0803 0.0326
0.0326 0.0322 0.0356 0.0378 0.0668 0.0668 0.0452 0.0651 0.0629 0.0495
0.0510 0.0559 0.0559 0.0554
free energy = -0.543224689352E+02 energy without entropy= -0.528832536223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 56) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6002300E-04 (-0.2574202E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9018006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.5166 0.9757 0.9757 0.9633 0.9633 0.8372 0.5693 0.5693 0.4392 0.4392
0.4176 0.4176 0.3234 0.3234 0.2824 0.1840 0.1589 0.0107 0.0142 0.0142
0.0172 0.0966 0.0966 0.0886 0.0886 0.0305 0.0305 0.0337 0.0767 0.0501
0.0501 0.0647 0.0647 0.0473 0.0499 0.0541 0.0541 0.0594 0.0575 0.0549
free energy = -0.543225289582E+02 energy without entropy= -0.528838834529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 57) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3269295E-03 (-0.2686684E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9029638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3176
2.4758 1.0306 1.0306 0.9366 0.9366 0.8072 0.5742 0.5742 0.5306 0.5306
0.4286 0.4286 0.4091 0.3204 0.3204 0.2156 0.1835 0.1238 0.0966 0.0807
0.0807 0.0535 0.0535 0.0119 0.0119 0.0137 0.0151 0.0825 0.0338 0.0338
0.0346 0.0662 0.0662 0.0621 0.0455 0.0544 0.0544 0.0499 0.0516 0.0571
0.0551
free energy = -0.543228558877E+02 energy without entropy= -0.528848059603E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 58) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1392586E-03 (-0.1216663E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9014007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3299
2.5062 1.0890 1.0890 0.9407 0.9407 0.6020 0.6020 0.6821 0.6821 0.6962
0.6962 0.3763 0.3763 0.3725 0.2972 0.2972 0.1856 0.1351 0.0951 0.0951
0.1123 0.0946 0.0104 0.0143 0.0143 0.0154 0.0257 0.0789 0.0299 0.0341
0.0364 0.0639 0.0639 0.0670 0.0670 0.0447 0.0616 0.0497 0.0501 0.0561
0.0540 0.0540
free energy = -0.543229951463E+02 energy without entropy= -0.528844355188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 59) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1641710E-03 (-0.1700170E-03)
number of electron 88.0000024 magnetization
augmentation part 1.9003527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
2.2873 1.1702 1.1702 1.1027 1.1027 0.8464 0.8464 0.7041 0.7041 0.5527
0.5527 0.4084 0.4084 0.3420 0.3397 0.2453 0.2453 0.1887 0.1172 0.0811
0.0811 0.0969 0.0102 0.0134 0.0134 0.0161 0.0812 0.0695 0.0695 0.0301
0.0301 0.0336 0.0371 0.0371 0.0670 0.0670 0.0445 0.0614 0.0499 0.0508
0.0558 0.0544 0.0544
free energy = -0.543231593173E+02 energy without entropy= -0.528844974620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 60) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3314993E-04 (-0.6575132E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9006550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3606
2.3137 1.3790 1.3790 1.1624 1.1624 0.8064 0.8064 0.6016 0.6016 0.6476
0.6476 0.5201 0.5201 0.4543 0.3609 0.3609 0.3190 0.3190 0.1890 0.1401
0.0978 0.0100 0.0135 0.0160 0.0160 0.0173 0.0813 0.0813 0.0772 0.0601
0.0601 0.0327 0.0337 0.0370 0.0370 0.0668 0.0668 0.0424 0.0620 0.0499
0.0508 0.0557 0.0544 0.0544
free energy = -0.543231261674E+02 energy without entropy= -0.528844265482E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 61) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1160693E-03 (-0.1342903E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9005225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
1.3094 1.3094 1.1979 1.1979 0.9241 0.9241 0.6286 0.6286 0.5453 0.2810
0.2810 0.3794 0.3670 0.3670 0.3217 0.1826 0.1826 0.1862 0.1151 0.1151
0.1060 0.1060 0.0952 0.0804 0.0096 0.0134 0.0134 0.0171 0.0241 0.0351
0.0351 0.0406 0.0677 0.0636 0.0482 0.0501 0.0603 0.0575 0.0552 0.0534
free energy = -0.543230100980E+02 energy without entropy= -0.528845272344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 62) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5852798E-04 (-0.1315998E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9012540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
1.4101 1.4101 1.3120 1.3120 0.9237 0.9237 0.6313 0.6313 0.6125 0.3787
0.3617 0.3617 0.2212 0.2212 0.3194 0.2388 0.1638 0.1638 0.1807 0.1807
0.1124 0.0968 0.0847 0.0099 0.0136 0.0136 0.0150 0.0789 0.0295 0.0295
0.0353 0.0366 0.0677 0.0419 0.0624 0.0624 0.0476 0.0500 0.0574 0.0553
0.0532
free energy = -0.543229515701E+02 energy without entropy= -0.528841340234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 63) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.9428847E-05 (-0.1139801E-04)
number of electron 88.0000024 magnetization
augmentation part 1.8996794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
1.4928 1.4928 1.3190 1.3190 0.9160 0.9160 0.6446 0.6446 0.6004 0.3068
0.3068 0.3772 0.3772 0.3762 0.3762 0.3663 0.3187 0.1936 0.1936 0.1119
0.1045 0.0932 0.0101 0.0143 0.0143 0.0139 0.0825 0.0242 0.0310 0.0326
0.0479 0.0479 0.0380 0.0678 0.0663 0.0460 0.0615 0.0577 0.0553 0.0527
0.0527 0.0503
free energy = -0.543229609989E+02 energy without entropy= -0.528847986270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 64) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.1430632E-04 (-0.3496407E-05)
number of electron 88.0000024 magnetization
augmentation part 1.9006719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
1.5734 1.4088 1.4088 1.0918 1.0918 0.9850 0.9850 0.7101 0.6767 0.5725
0.5725 0.4179 0.4179 0.3708 0.3708 0.3200 0.2248 0.2248 0.1931 0.1149
0.0348 0.0348 0.0956 0.0908 0.0819 0.0097 0.0112 0.0136 0.0155 0.0686
0.0312 0.0312 0.0355 0.0375 0.0416 0.0645 0.0619 0.0462 0.0573 0.0553
0.0527 0.0527 0.0503
free energy = -0.543229466926E+02 energy without entropy= -0.528843048997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.5163451E-04 (-0.3605813E-05)
number of electron 88.0000024 magnetization
augmentation part 1.9008154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
1.5788 1.4061 1.4061 1.1797 1.1797 0.9647 0.9647 0.8297 0.5714 0.5714
0.4536 0.4397 0.3643 0.3643 0.3537 0.3537 0.1513 0.1513 0.2969 0.1738
0.1738 0.1561 0.0976 0.0876 0.0819 0.0101 0.0124 0.0134 0.0160 0.0231
0.0678 0.0316 0.0335 0.0376 0.0376 0.0419 0.0645 0.0619 0.0475 0.0572
0.0556 0.0533 0.0528 0.0500
free energy = -0.543228950581E+02 energy without entropy= -0.528842967208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 66) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) : 0.3467583E-04 (-0.3668743E-05)
number of electron 88.0000024 magnetization
augmentation part 1.9009864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
2.0153 2.0153 1.1708 1.1708 0.9310 0.8240 0.8240 0.7107 0.5694 0.5694
0.5041 0.4303 0.3890 0.3890 0.3172 0.3172 0.1964 0.1770 0.1229 0.1229
0.0968 0.0798 0.0095 0.0132 0.0132 0.0136 0.0178 0.0677 0.0677 0.0652
0.0335 0.0354 0.0354 0.0382 0.0456 0.0456 0.0548 0.0548 0.0535 0.0535
free energy = -0.543228603822E+02 energy without entropy= -0.528845445130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 67) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3556927E-04 (-0.1845514E-04)
number of electron 88.0000024 magnetization
augmentation part 1.9020303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
2.0354 2.0354 1.3340 1.0828 1.0828 0.7663 0.7663 0.7111 0.5652 0.5652
0.5650 0.4206 0.3946 0.3946 0.3238 0.3238 0.2064 0.1783 0.1227 0.1227
0.0980 0.0777 0.0763 0.0096 0.0145 0.0145 0.0167 0.0134 0.0691 0.0648
0.0520 0.0520 0.0571 0.0553 0.0540 0.0443 0.0443 0.0329 0.0355 0.0389
0.0369
free energy = -0.543228248130E+02 energy without entropy= -0.528843287471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 68) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2793300E-05 (-0.8323578E-05)
number of electron 88.0000024 magnetization
augmentation part 1.9020303 magnetization
free energy = -0.543228276063E+02 energy without entropy= -0.528847742768E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0298 2 -94.4992 3 -62.6306 4 -62.0514 5 -62.8651
6 -61.9982 7 -61.9674 8 -62.0041 9 -62.0261 10 -60.2075
11 -79.9638 12 -80.0042 13 -79.8133 14 -79.9170 15 -43.3158
16 -41.7603 17 -41.4418 18 -41.4140 19 -42.4618 20 -41.7469
21 -41.5590 22 -42.9904 23 -42.3334 24 -41.6973 25 -43.3113
26 -43.2290 27 -46.7581 28 -41.5884 29 -41.3920 30 -41.5901
31 -41.4615 32 -41.4514 33 -41.4141 34 -41.5245 35 -41.5484
36 -46.2596 37 -46.5156 38 -43.2932
E-fermi : -5.7359 XC(G=0): -2.0982 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6275 2.00000
2 -20.6157 2.00000
3 -20.5991 2.00000
4 -20.5653 2.00000
5 -16.3580 2.00000
6 -16.2955 2.00000
7 -16.2870 2.00000
8 -16.2857 2.00000
9 -16.2224 2.00000
10 -16.0658 2.00000
11 -15.2850 2.00000
12 -14.7607 2.00000
13 -14.2056 2.00000
14 -12.6653 2.00000
15 -10.5295 2.00000
16 -9.3213 2.00000
17 -8.0404 2.00000
18 -8.0121 2.00000
19 -8.0096 2.00000
20 -8.0060 2.00000
21 -8.0022 2.00000
22 -6.0615 2.04355
23 -5.9756 2.07069
24 -5.9538 2.06416
25 -5.9199 2.02939
26 -5.8572 1.84585
27 -5.8318 1.71721
28 -5.8303 1.70856
29 -5.8245 1.67422
30 -5.8222 1.66047
31 -5.8165 1.62421
32 -5.8139 1.60736
33 -5.8100 1.58158
34 -5.7965 1.48761
35 -5.7913 1.44895
36 -5.7894 1.43536
37 -5.7850 1.40214
38 -5.7825 1.38269
39 -5.7778 1.34561
40 -5.7663 1.25374
41 -5.7632 1.22840
42 -5.7485 1.10652
43 -5.7434 1.06321
44 -5.7409 1.04239
45 -5.7280 0.93328
46 -5.7253 0.91044
47 -5.7106 0.78763
48 -5.7032 0.72706
49 -5.7013 0.71219
50 -5.6972 0.67934
51 -5.6879 0.60622
52 -5.6840 0.57681
53 -5.6805 0.55064
54 -5.6690 0.46744
55 -5.6676 0.45754
56 -5.6623 0.42139
57 -5.6572 0.38726
58 -5.6544 0.36976
59 -5.6441 0.30615
60 -5.6376 0.26922
61 -5.6362 0.26129
62 -5.6309 0.23279
63 -5.6281 0.21841
64 -5.6213 0.18478
65 -5.5942 0.07443
66 -5.5840 0.04205
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.978 27.883 0.000 0.000 0.000 0.000 0.000 0.000
27.883 38.920 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.205 0.001 0.001 15.323 0.001 0.002
0.000 0.001 0.001 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.320
total augmentation occupancy for first ion, spin component: 1
1.507 0.191 -0.023 0.004 0.013 0.003 0.003 -0.002
0.191 0.026 0.010 -0.013 -0.007 0.001 -0.000 -0.001
-0.023 0.010 0.480 -0.034 -0.033 0.029 -0.001 -0.001
0.004 -0.013 -0.034 0.450 0.014 -0.001 0.027 -0.000
0.013 -0.007 -0.033 0.014 0.518 -0.001 -0.000 0.032
0.003 0.001 0.029 -0.001 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -237.82993 -265.00621 -87.09681 -103.19847 -54.90146 -63.91949
Hartree 740.67657 727.49517 799.21257 -65.45180 -24.36338 -55.80725
E(xc) -295.90881 -295.93334 -295.26739 -0.52435 -0.12950 0.09572
Local -1379.05765 -1330.60061 -1591.09651 172.95280 82.92981 115.18623
n-local -18.70218 -14.51311 -18.99536 4.47544 0.37400 -3.95141
augment 11.60826 11.44793 11.34685 -0.06725 0.13496 0.20370
Kinetic 1159.91643 1146.68628 1162.88408 -6.78989 -3.55619 8.75805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3910205 -14.5175885 -13.1062805 1.3964824 0.4882365 0.5655355
in kB -4.3343009 -4.6989396 -4.2421385 0.4520025 0.1580286 0.1830481
external PRESSURE = -4.4251263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.230E+01 -.320E+00 0.806E+01 -.232E+01 0.259E+00 -.831E+01 0.186E-01 0.124E+00 0.337E+00 0.529E-02 -.282E-01 0.319E-01
-.150E+02 -.150E+02 0.765E+02 0.134E+02 0.135E+02 -.712E+02 0.147E+01 0.144E+01 -.442E+01 -.575E-02 0.293E-02 0.362E-02
-.810E+01 0.296E+02 0.151E+01 0.903E+01 -.327E+02 -.133E+01 -.113E+01 0.371E+01 -.224E+00 0.131E-04 0.209E-01 0.134E-01
0.177E+02 -.176E+02 0.115E+02 -.279E+02 0.307E+02 -.174E+02 0.102E+02 -.130E+02 0.594E+01 -.407E-03 -.608E-02 -.651E-02
-.198E+01 -.521E+01 0.840E+01 0.171E+01 0.514E+01 -.876E+01 0.405E+00 0.831E-01 0.571E+00 0.746E-02 0.921E-02 0.131E-01
0.143E+02 0.135E+01 0.160E+02 -.207E+02 -.232E+01 -.318E+02 0.636E+01 0.920E+00 0.158E+02 0.564E-03 0.863E-02 0.188E-01
0.140E+02 -.179E+02 0.186E+02 -.251E+02 0.271E+02 -.286E+02 0.110E+02 -.920E+01 0.989E+01 -.331E-02 0.615E-02 0.574E-02
0.355E+01 0.243E+01 0.261E+02 -.265E+01 -.593E+01 -.420E+02 -.950E+00 0.364E+01 0.167E+02 -.110E-01 -.260E-02 -.311E-02
-.201E+02 0.645E+01 -.848E+00 0.351E+02 -.923E+01 -.810E+01 -.151E+02 0.282E+01 0.899E+01 0.426E-02 -.115E-01 -.142E-01
0.200E+02 0.185E+02 -.567E+02 -.215E+02 -.201E+02 0.620E+02 0.183E+01 0.187E+01 -.599E+01 -.438E-02 0.358E-02 0.265E-02
-.176E+02 -.395E+01 0.109E+02 0.183E+02 0.332E+01 -.108E+02 -.908E+00 0.741E+00 0.826E-01 -.706E-02 -.210E-02 -.721E-02
-.733E+01 0.303E+02 -.141E+02 0.770E+01 -.307E+02 0.141E+02 -.400E+00 0.659E+00 -.109E-01 -.131E-01 0.207E-02 -.142E-01
0.564E+01 -.477E+01 0.328E+00 -.680E+01 0.552E+01 0.786E+00 0.131E+01 -.809E+00 -.133E+01 0.648E-03 -.386E-01 0.588E-02
0.985E+00 -.166E+02 -.169E+02 -.104E+01 0.166E+02 0.164E+02 0.681E-01 0.584E-02 0.522E+00 0.727E-02 0.195E-01 -.482E-01
0.316E+02 -.468E+01 -.216E+02 -.360E+02 0.549E+01 0.241E+02 0.438E+01 -.843E+00 -.263E+01 -.125E-02 -.421E-02 -.212E-02
-.136E+01 -.238E+01 -.738E+00 0.133E+01 0.229E+01 0.765E+00 0.330E-02 0.229E-01 -.328E-02 -.125E-02 0.320E-02 -.497E-02
0.185E+01 0.229E+01 -.506E+00 -.190E+01 -.231E+01 0.516E+00 0.637E-02 0.719E-02 0.235E-01 0.937E-03 -.328E-02 -.703E-02
0.180E+01 -.125E+01 -.295E+01 -.183E+01 0.114E+01 0.283E+01 0.178E-01 -.104E-01 -.317E-01 0.933E-02 -.153E-02 0.397E-02
0.846E+01 -.156E+02 -.712E+00 -.854E+01 0.159E+02 0.778E+00 0.925E+00 -.255E+01 -.439E+00 0.134E-01 -.479E-01 0.125E-01
0.525E+00 -.604E+01 -.399E+01 -.404E+00 0.580E+01 0.385E+01 -.866E-01 0.823E-01 -.693E-01 -.240E-02 0.128E-03 -.313E-02
-.120E+01 -.409E+01 -.241E+01 0.120E+01 0.405E+01 0.242E+01 -.228E-01 0.975E-02 -.154E-01 -.321E-03 -.476E-03 -.968E-03
0.343E+01 -.776E+01 -.348E+02 -.363E+01 0.861E+01 0.386E+02 0.225E+00 -.102E+01 -.470E+01 -.299E-02 0.878E-03 0.663E-02
0.127E+00 0.307E+00 0.395E+01 -.896E-01 -.360E+00 -.402E+01 -.736E+00 0.194E+01 0.396E+00 0.875E-02 -.540E-01 0.187E-01
0.642E+01 0.181E+01 -.133E+01 -.622E+01 -.178E+01 0.131E+01 -.331E-01 -.987E-02 -.186E-01 0.302E-02 -.362E-02 -.447E-03
-.239E+02 0.194E+02 -.216E+02 0.272E+02 -.222E+02 0.247E+02 -.322E+01 0.289E+01 -.307E+01 -.325E-02 0.314E-02 -.140E-02
-.132E+02 -.202E+01 -.372E+02 0.152E+02 0.222E+01 0.421E+02 -.202E+01 -.144E+00 -.494E+01 -.241E-03 0.251E-02 -.908E-03
0.138E+02 0.205E+01 0.102E+02 -.155E+02 -.216E+01 -.106E+02 0.358E+01 0.382E+00 0.831E+00 -.201E-02 -.517E-02 0.315E-02
0.105E+01 -.138E+00 0.211E+01 -.102E+01 0.858E-01 -.207E+01 0.799E-03 -.217E-02 0.670E-02 -.150E-02 0.751E-03 0.213E-02
0.155E+01 -.421E+00 0.189E+01 -.154E+01 0.441E+00 -.188E+01 0.199E-02 0.130E-01 0.129E-01 -.754E-03 -.705E-03 0.933E-03
-.125E+01 -.252E+01 -.174E+01 0.115E+01 0.232E+01 0.166E+01 0.142E-01 -.508E-02 -.445E-01 -.160E-02 -.143E-02 0.153E-02
0.295E+01 0.135E-01 -.762E+00 -.286E+01 0.313E-01 0.736E+00 0.341E-01 0.167E-01 -.153E-01 -.115E-03 -.618E-03 0.904E-03
-.359E+01 -.385E+00 0.291E+01 0.350E+01 0.293E+00 -.278E+01 -.222E-01 -.384E-02 0.157E-01 0.640E-02 0.122E-01 0.866E-02
-.338E+00 0.392E+00 0.331E+01 0.380E+00 -.399E+00 -.328E+01 -.862E-02 0.105E-01 0.260E-01 0.158E-03 0.861E-03 -.250E-02
0.151E+01 -.265E+01 -.943E+00 -.151E+01 0.264E+01 0.945E+00 -.599E-03 -.383E-02 -.997E-02 0.897E-03 0.937E-03 -.254E-02
-.189E+01 -.429E+01 0.223E+01 0.180E+01 0.430E+01 -.230E+01 -.111E-01 -.485E-02 -.554E-01 0.251E-02 0.868E-02 0.806E-02
-.716E+01 -.450E+01 -.166E+02 0.732E+01 0.454E+01 0.182E+02 -.561E+00 -.336E+00 -.219E+01 -.310E-02 -.379E-02 -.787E-03
-.190E+02 -.134E+01 0.149E+02 0.203E+02 0.130E+01 -.158E+02 -.288E+01 -.204E-01 0.137E+01 -.257E-02 -.374E-02 0.270E-02
-.215E+02 0.295E+02 -.124E+02 0.245E+02 -.333E+02 0.141E+02 -.302E+01 0.390E+01 -.182E+01 -.409E-02 0.332E-02 -.415E-02
-----------------------------------------------------------------------------------------------
-.107E+02 0.283E+01 -.296E+02 0.533E-13 0.213E-13 -.586E-13 0.107E+02 -.272E+01 0.295E+02 -.149E-02 -.110E+00 0.406E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006400 0.035813 0.111667
20.39370 2.89001 6.62867 -0.119762 -0.053611 0.812933
8.61898 2.24958 10.72143 -0.208394 0.576422 -0.029401
21.92006 7.82498 1.22957 0.029283 -0.015158 0.012031
2.94151 15.25885 7.68308 0.145407 0.018369 0.220200
3.31048 11.99263 10.46315 -0.035059 -0.041938 -0.018708
15.07962 11.73124 9.26268 -0.062012 -0.005861 -0.071528
0.67119 9.94250 5.64216 -0.059962 0.148091 0.852811
11.64631 4.83510 3.10290 -0.042228 0.030556 0.027835
19.92168 2.48704 8.29226 0.276725 0.269879 -0.720143
16.84258 5.03138 12.32532 -0.218210 0.111661 0.134979
14.81185 2.47854 0.42002 -0.052554 0.263821 -0.053583
8.78544 8.01134 13.00851 0.149536 -0.096187 -0.214063
8.20862 10.32182 17.17490 0.015551 0.036827 0.037269
10.67960 5.02101 3.68752 0.053032 -0.028756 -0.065458
10.02849 13.96181 1.05681 -0.031446 -0.061753 0.019010
6.07904 3.79913 2.13919 -0.047726 -0.015140 0.026257
3.59456 3.00979 10.77418 -0.003097 -0.124404 -0.150651
7.85870 4.79438 10.77362 0.854530 -2.359258 -0.361622
14.36156 5.77205 14.65432 0.031247 -0.149887 -0.220384
16.71107 9.51620 14.69260 -0.021648 -0.028265 -0.009499
0.61741 10.19335 6.78885 0.021835 -0.173615 -0.840236
8.17671 3.89988 10.64227 -0.690828 1.832206 0.344548
5.07389 7.65212 13.60601 0.177274 0.014988 -0.032794
15.77066 11.11110 9.92169 0.090928 0.044242 0.004547
3.74211 12.02784 11.51718 -0.014104 0.067080 -0.052147
11.82685 7.22467 11.80521 1.902851 0.269170 0.445116
15.08095 15.07580 6.75569 0.021143 -0.053375 0.047794
17.91016 8.91315 6.54010 0.010252 0.032270 0.024935
-0.44048 6.28055 9.06583 -0.084988 -0.208458 -0.120717
0.29872 9.58190 12.01737 0.124724 0.060874 -0.039797
6.71451 13.76290 8.45776 -0.103433 -0.084386 0.153476
2.30855 2.14058 3.51712 0.032144 0.004889 0.058240
2.26800 12.67120 0.63229 -0.004659 -0.009099 -0.010583
8.29258 11.23585 10.64843 -0.103923 0.015253 -0.113867
12.34023 7.37598 12.71362 -0.405130 -0.303332 -0.627373
12.74964 7.26519 11.56172 -1.600112 -0.069847 0.467775
0.57636 6.97720 1.62546 -0.033586 0.049920 -0.048872
-----------------------------------------------------------------------------------
total drift: 0.021948 -0.001297 0.001170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3228276063 eV
energy without entropy= -52.8847742768 energy(sigma->0) = -53.84347650
d Force =-0.2194944E+00[-0.217E+00,-0.222E+00] d Energy =-0.2202473E+00 0.753E-03
d Force = 0.9867673E+00[ 0.932E+00, 0.104E+01] d Ewald = 0.9924146E+00-0.565E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.104E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.7163
eigenvalue spectrum of G is305.6145133.9694 44.5107 44.5107 20.9101 20.9101 20.5470 6.4869 6.4869 3.9473
0.8810 0.8810 0.5158 0.5158 0.0575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4390111E-01 (-0.1064648E+01)
number of electron 88.0000004 magnetization
augmentation part 1.9138515 magnetization
free energy = -0.543667259184E+02 energy without entropy= -0.529569440662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4099665E+01 (-0.9838235E+00)
number of electron 88.0000042 magnetization
augmentation part 1.1748751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0410
0.0410
free energy = -0.584663909321E+02 energy without entropy= -0.574215955704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2191216E+01 (-0.6389962E+00)
number of electron 88.0000010 magnetization
augmentation part 2.7933007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0421
0.0421 0.0421
free energy = -0.562751750191E+02 energy without entropy= -0.557530306076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1534555E+01 (-0.3565758E+00)
number of electron 88.0000011 magnetization
augmentation part 1.2702133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0350
0.0435 0.0435 0.0181
free energy = -0.547406198144E+02 energy without entropy= -0.534444273374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3343515E+00 (-0.1081179E+00)
number of electron 87.9999996 magnetization
augmentation part 2.0033733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0486
0.0992 0.0410 0.0410 0.0134
free energy = -0.544062683183E+02 energy without entropy= -0.531697683838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1754873E-01 (-0.1180254E+00)
number of electron 88.0000033 magnetization
augmentation part 1.9855279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0552
0.1472 0.0459 0.0424 0.0274 0.0132
free energy = -0.544238170502E+02 energy without entropy= -0.530661976550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1744957E+00 (-0.1884911E+00)
number of electron 87.9999977 magnetization
augmentation part 1.7008846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0652
0.2242 0.0673 0.0359 0.0359 0.0139 0.0139
free energy = -0.545983127071E+02 energy without entropy= -0.532569907534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2532705E+00 (-0.1096053E+00)
number of electron 88.0000017 magnetization
augmentation part 1.8475726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0646
0.2367 0.0851 0.0372 0.0372 0.0292 0.0134 0.0134
free energy = -0.543450422189E+02 energy without entropy= -0.529808534886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.9746037E-01 (-0.7839368E-01)
number of electron 88.0000000 magnetization
augmentation part 2.1164935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0776
0.2259 0.2259 0.0469 0.0385 0.0385 0.0191 0.0131 0.0131
free energy = -0.544425025856E+02 energy without entropy= -0.532177193839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6962312E-01 (-0.3112344E-01)
number of electron 88.0000006 magnetization
augmentation part 1.8134864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0805
0.2539 0.2539 0.0481 0.0481 0.0375 0.0375 0.0189 0.0130 0.0130
free energy = -0.543728794625E+02 energy without entropy= -0.529531228824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6715780E-02 (-0.2892120E-01)
number of electron 88.0000009 magnetization
augmentation part 1.8926839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0966
0.3180 0.3180 0.1267 0.0498 0.0377 0.0377 0.0333 0.0189 0.0130 0.0130
free energy = -0.543661636824E+02 energy without entropy= -0.529691783155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1521707E-01 (-0.3006674E-01)
number of electron 88.0000004 magnetization
augmentation part 1.9076061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1154
0.4213 0.4213 0.1694 0.0600 0.0441 0.0381 0.0381 0.0319 0.0189 0.0130
0.0130
free energy = -0.543813807571E+02 energy without entropy= -0.529220122622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6287795E-02 (-0.1630738E-01)
number of electron 88.0000005 magnetization
augmentation part 1.8720033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1295
0.5148 0.5148 0.1885 0.0903 0.0517 0.0383 0.0383 0.0412 0.0316 0.0189
0.0130 0.0130
free energy = -0.543750929620E+02 energy without entropy= -0.530083007458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9439156E-02 (-0.1096996E-01)
number of electron 88.0000004 magnetization
augmentation part 1.9054989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1316
0.5479 0.5479 0.1969 0.1189 0.0551 0.0551 0.0382 0.0382 0.0356 0.0324
0.0189 0.0130 0.0130
free energy = -0.543656538060E+02 energy without entropy= -0.529655643340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4572578E-02 (-0.5758038E-02)
number of electron 88.0000005 magnetization
augmentation part 1.9010945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1607
0.6901 0.6901 0.2943 0.1898 0.0930 0.0515 0.0515 0.0382 0.0382 0.0365
0.0320 0.0189 0.0130 0.0130
free energy = -0.543610812279E+02 energy without entropy= -0.529431498139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 16) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1215727E-01 (-0.6047109E-02)
number of electron 88.0000004 magnetization
augmentation part 1.9222014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1818
0.8619 0.8619 0.3688 0.1949 0.0980 0.0551 0.0551 0.0130 0.0130 0.0189
0.0382 0.0382 0.0416 0.0320 0.0358
free energy = -0.543732384995E+02 energy without entropy= -0.529906074103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 17) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1028178E-01 (-0.6408859E-02)
number of electron 88.0000007 magnetization
augmentation part 1.9208841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1803
0.9058 0.9058 0.3671 0.1971 0.0983 0.0788 0.0529 0.0529 0.0130 0.0130
0.0189 0.0382 0.0382 0.0319 0.0367 0.0367
free energy = -0.543629567155E+02 energy without entropy= -0.529337535801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1764604E-02 (-0.2163469E-02)
number of electron 88.0000007 magnetization
augmentation part 1.9026244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
0.9689 0.9689 0.2946 0.2946 0.1798 0.1017 0.0637 0.0130 0.0130 0.0189
0.0523 0.0523 0.0382 0.0382 0.0319 0.0363 0.0363
free energy = -0.543611921113E+02 energy without entropy= -0.529523132559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 19) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2336785E-02 (-0.1380703E-02)
number of electron 88.0000006 magnetization
augmentation part 1.9054091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
1.0226 1.0226 0.3466 0.3466 0.1867 0.1038 0.0731 0.0130 0.0130 0.0189
0.0538 0.0538 0.0382 0.0382 0.0482 0.0319 0.0361 0.0361
free energy = -0.543635288958E+02 energy without entropy= -0.529465745135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9483399E-03 (-0.8229840E-03)
number of electron 88.0000007 magnetization
augmentation part 1.9016950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
1.0389 1.0389 0.3613 0.3613 0.1864 0.1235 0.0940 0.0130 0.0130 0.0612
0.0189 0.0529 0.0529 0.0382 0.0382 0.0419 0.0319 0.0360 0.0360
free energy = -0.543625805560E+02 energy without entropy= -0.529508131785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6964698E-04 (-0.3615067E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9024113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2036
1.0558 1.0558 0.4112 0.4112 0.3460 0.1919 0.0999 0.0652 0.0652 0.0130
0.0130 0.0189 0.0520 0.0520 0.0382 0.0382 0.0319 0.0405 0.0361 0.0361
free energy = -0.543626502030E+02 energy without entropy= -0.529423320939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4381717E-03 (-0.3299498E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9025228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
1.3283 0.7919 0.5932 0.4333 0.4333 0.1910 0.0990 0.0806 0.0755 0.0130
0.0130 0.0189 0.0576 0.0519 0.0519 0.0382 0.0382 0.0319 0.0394 0.0361
0.0361
free energy = -0.543630883747E+02 energy without entropy= -0.529486807726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2239088E-03 (-0.3122519E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9013946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2134
1.4287 0.7048 0.7048 0.4404 0.4404 0.1921 0.1139 0.1062 0.0792 0.0130
0.0130 0.0189 0.0608 0.0557 0.0512 0.0512 0.0382 0.0382 0.0319 0.0395
0.0361 0.0361
free energy = -0.543628644658E+02 energy without entropy= -0.529459204204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4186847E-04 (-0.1849662E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9041283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2151
1.5007 0.6753 0.6753 0.5081 0.4429 0.2353 0.1856 0.1017 0.0841 0.0130
0.0130 0.0189 0.0664 0.0382 0.0382 0.0583 0.0521 0.0521 0.0319 0.0443
0.0361 0.0361 0.0390
free energy = -0.543628225974E+02 energy without entropy= -0.529479905455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7782552E-04 (-0.1634234E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9046018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
1.7244 0.8220 0.8220 0.6039 0.3653 0.3653 0.1897 0.1004 0.0933 0.0721
0.0130 0.0130 0.0189 0.0630 0.0382 0.0382 0.0537 0.0520 0.0520 0.0319
0.0396 0.0361 0.0361 0.0351
free energy = -0.543629004229E+02 energy without entropy= -0.529491603170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7800993E-05 (-0.1587021E-03)
number of electron 88.0000006 magnetization
augmentation part 1.9021974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2435
1.8710 0.8962 0.8962 0.6175 0.3749 0.3749 0.1897 0.1013 0.1013 0.0782
0.0712 0.0130 0.0130 0.0189 0.0382 0.0382 0.0582 0.0559 0.0510 0.0510
0.0319 0.0395 0.0361 0.0361 0.0338
free energy = -0.543629082239E+02 energy without entropy= -0.529435559318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6126335E-04 (-0.9915345E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9060119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
1.9366 0.9591 0.9591 0.5837 0.3806 0.3806 0.1894 0.1663 0.0997 0.0961
0.0784 0.0130 0.0130 0.0189 0.0624 0.0624 0.0382 0.0382 0.0523 0.0523
0.0492 0.0319 0.0395 0.0361 0.0361 0.0339
free energy = -0.543628469605E+02 energy without entropy= -0.529486114384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2506281E-04 (-0.5219008E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9049502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
1.9929 1.0191 1.0191 0.5461 0.3924 0.3924 0.2740 0.1906 0.1012 0.1012
0.0820 0.0130 0.0130 0.0731 0.0189 0.0382 0.0382 0.0622 0.0578 0.0520
0.0520 0.0484 0.0319 0.0395 0.0361 0.0361 0.0338
free energy = -0.543628720233E+02 energy without entropy= -0.529476234063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5928073E-05 (-0.3186526E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9041981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2548
2.0448 1.0602 1.0602 0.4603 0.4603 0.3981 0.3981 0.1908 0.1424 0.1001
0.1001 0.0807 0.0130 0.0130 0.0189 0.0683 0.0382 0.0382 0.0620 0.0576
0.0519 0.0519 0.0486 0.0319 0.0395 0.0361 0.0361 0.0338
free energy = -0.543628779514E+02 energy without entropy= -0.529468830532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 30) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3563400E-04 (-0.2167880E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9053678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2547
2.0796 1.1265 1.0336 0.5187 0.5187 0.3841 0.3841 0.1917 0.1631 0.1009
0.1009 0.0826 0.0130 0.0130 0.0724 0.0189 0.0619 0.0619 0.0382 0.0382
0.0522 0.0522 0.0527 0.0487 0.0319 0.0395 0.0361 0.0361 0.0338
free energy = -0.543629135854E+02 energy without entropy= -0.529474996852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 31) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1027952E-04 (-0.1605181E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9040277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
2.1118 1.2263 0.9403 0.5733 0.5733 0.4165 0.3487 0.3487 0.1889 0.1587
0.0993 0.0993 0.0819 0.0130 0.0130 0.0189 0.0692 0.0382 0.0382 0.0616
0.0601 0.0522 0.0522 0.0525 0.0487 0.0319 0.0395 0.0361 0.0361 0.0338
free energy = -0.543629033059E+02 energy without entropy= -0.529471969994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 32) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3377526E-04 (-0.1319003E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9035105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
2.2082 1.3578 0.8281 0.8281 0.6005 0.6005 0.3709 0.3709 0.1896 0.1619
0.0990 0.0990 0.0832 0.0130 0.0130 0.0189 0.0697 0.0697 0.0382 0.0382
0.0620 0.0585 0.0522 0.0522 0.0513 0.0487 0.0319 0.0395 0.0361 0.0361
0.0338
free energy = -0.543629370812E+02 energy without entropy= -0.529469546069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 33) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9209415E-05 (-0.1148836E-04)
number of electron 88.0000006 magnetization
augmentation part 1.9031228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
2.2637 1.4227 0.8842 0.8842 0.5787 0.5787 0.3719 0.3719 0.1890 0.1584
0.1424 0.1003 0.1003 0.0130 0.0130 0.0811 0.0189 0.0730 0.0382 0.0382
0.0622 0.0622 0.0558 0.0520 0.0520 0.0526 0.0486 0.0319 0.0395 0.0361
0.0361 0.0338
free energy = -0.543629462906E+02 energy without entropy= -0.529462742511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 34) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8909093E-05 (-0.6136582E-05)
number of electron 88.0000006 magnetization
augmentation part 1.9031228 magnetization
free energy = -0.543629551997E+02 energy without entropy= -0.529463247566E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0188 2 -94.4969 3 -62.6451 4 -62.0439 5 -62.8621
6 -61.9985 7 -61.9561 8 -61.9914 9 -62.0134 10 -60.2077
11 -79.9521 12 -79.9969 13 -79.8049 14 -79.9095 15 -43.3231
16 -41.7502 17 -41.4330 18 -41.4149 19 -42.4546 20 -41.7161
21 -41.5438 22 -43.0114 23 -42.3283 24 -41.6928 25 -43.3047
26 -43.2021 27 -47.0461 28 -41.5788 29 -41.3821 30 -41.5973
31 -41.4528 32 -41.4437 33 -41.4075 34 -41.5168 35 -41.5372
36 -46.5586 37 -46.7804 38 -43.2918
E-fermi : -5.7289 XC(G=0): -2.0944 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6207 2.00000
2 -20.6072 2.00000
3 -20.5920 2.00000
4 -20.5578 2.00000
5 -16.6674 2.00000
6 -16.2974 2.00000
7 -16.2838 2.00000
8 -16.2781 2.00000
9 -16.2035 2.00000
10 -16.0779 2.00000
11 -15.2846 2.00000
12 -14.7035 2.00000
13 -14.2013 2.00000
14 -12.6576 2.00000
15 -10.5979 2.00000
16 -9.3166 2.00000
17 -8.0346 2.00000
18 -8.0058 2.00000
19 -8.0027 2.00000
20 -8.0005 2.00000
21 -7.9948 2.00000
22 -6.0504 2.04545
23 -5.9725 2.07090
24 -5.9676 2.07060
25 -5.9174 2.03622
26 -5.8516 1.85185
27 -5.8274 1.73216
28 -5.8236 1.71067
29 -5.8177 1.67570
30 -5.8159 1.66467
31 -5.8093 1.62307
32 -5.8072 1.60958
33 -5.8033 1.58424
34 -5.7895 1.48792
35 -5.7850 1.45461
36 -5.7825 1.43604
37 -5.7783 1.40415
38 -5.7750 1.37921
39 -5.7711 1.34870
40 -5.7603 1.26192
41 -5.7569 1.23427
42 -5.7420 1.11105
43 -5.7374 1.07161
44 -5.7336 1.04024
45 -5.7212 0.93476
46 -5.7190 0.91606
47 -5.7029 0.78238
48 -5.6973 0.73657
49 -5.6946 0.71426
50 -5.6896 0.67485
51 -5.6814 0.61019
52 -5.6771 0.57723
53 -5.6731 0.54770
54 -5.6622 0.46872
55 -5.6609 0.45991
56 -5.6555 0.42268
57 -5.6502 0.38768
58 -5.6477 0.37135
59 -5.6374 0.30818
60 -5.6307 0.26981
61 -5.6282 0.25628
62 -5.6219 0.22250
63 -5.6203 0.21427
64 -5.6138 0.18260
65 -5.5806 0.05304
66 -5.5527 -0.01585
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.977 27.881 0.000 0.000 0.000 0.000 0.001 0.000
27.881 38.918 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.205 0.001 0.001 15.322 0.001 0.002
0.001 0.001 0.001 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.320
total augmentation occupancy for first ion, spin component: 1
1.511 0.190 -0.023 0.004 0.013 0.003 0.003 -0.002
0.190 0.026 0.010 -0.012 -0.007 0.001 -0.000 -0.001
-0.023 0.010 0.471 -0.023 -0.032 0.028 -0.001 -0.001
0.004 -0.012 -0.023 0.439 0.013 -0.000 0.026 -0.000
0.013 -0.007 -0.032 0.013 0.522 -0.001 -0.000 0.031
0.003 0.001 0.028 -0.000 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.001 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -237.09540 -263.41277 -89.45245 -101.70638 -55.53215 -65.27318
Hartree 740.33891 729.15337 798.26172 -64.59224 -24.25929 -56.59019
E(xc) -295.91415 -295.96623 -295.30145 -0.51174 -0.13234 0.09486
Local -1379.72557 -1333.38497 -1587.46589 170.52978 83.27189 117.42361
n-local -19.00377 -14.73637 -19.33104 4.47210 0.26746 -4.02376
augment 11.60928 11.47144 11.36994 -0.06683 0.13080 0.20916
Kinetic 1160.46637 1146.58989 1163.09167 -6.80525 -3.28665 8.64771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.4180256 -14.3793330 -12.9211868 1.3194477 0.4597149 0.4882061
in kB -4.3430417 -4.6541902 -4.1822288 0.4270685 0.1487969 0.1580187
external PRESSURE = -4.3931536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.224E+01 -.348E+00 0.814E+01 -.225E+01 0.245E+00 -.834E+01 0.152E-01 0.147E+00 0.304E+00 0.577E-02 -.583E-02 0.456E-02
-.159E+02 -.163E+02 0.758E+02 0.142E+02 0.147E+02 -.707E+02 0.155E+01 0.161E+01 -.434E+01 0.498E-02 0.185E-02 -.147E-02
-.783E+01 0.289E+02 0.153E+01 0.862E+01 -.317E+02 -.135E+01 -.987E+00 0.335E+01 -.206E+00 0.709E-02 0.773E-02 0.875E-03
0.178E+02 -.177E+02 0.115E+02 -.280E+02 0.307E+02 -.174E+02 0.102E+02 -.131E+02 0.592E+01 -.150E-02 -.108E-02 -.145E-02
-.187E+01 -.524E+01 0.852E+01 0.160E+01 0.517E+01 -.885E+01 0.417E+00 0.747E-01 0.566E+00 0.193E-02 0.547E-02 -.763E-02
0.144E+02 0.112E+01 0.158E+02 -.208E+02 -.197E+01 -.316E+02 0.638E+01 0.802E+00 0.158E+02 0.862E-03 -.942E-03 -.456E-02
0.141E+02 -.179E+02 0.186E+02 -.253E+02 0.270E+02 -.285E+02 0.111E+02 -.912E+01 0.986E+01 -.494E-02 -.832E-02 0.660E-02
0.368E+01 0.305E+01 0.261E+02 -.289E+01 -.702E+01 -.420E+02 -.841E+00 0.412E+01 0.166E+02 0.924E-03 -.411E-04 -.728E-03
-.201E+02 0.636E+01 -.826E+00 0.352E+02 -.914E+01 -.814E+01 -.151E+02 0.280E+01 0.897E+01 -.684E-02 0.312E-02 0.594E-03
0.206E+02 0.199E+02 -.561E+02 -.223E+02 -.217E+02 0.614E+02 0.194E+01 0.205E+01 -.598E+01 0.264E-02 0.210E-02 0.124E-02
-.173E+02 -.384E+01 0.105E+02 0.180E+02 0.319E+01 -.105E+02 -.919E+00 0.748E+00 0.611E-01 -.837E-02 0.101E-01 -.464E-02
-.753E+01 0.301E+02 -.140E+02 0.789E+01 -.305E+02 0.139E+02 -.408E+00 0.671E+00 -.180E-01 -.568E-02 0.240E-02 -.108E-01
0.523E+01 -.457E+01 0.516E+00 -.643E+01 0.531E+01 0.624E+00 0.135E+01 -.827E+00 -.135E+01 0.103E-01 -.121E-01 -.883E-02
0.922E+00 -.166E+02 -.171E+02 -.986E+00 0.166E+02 0.166E+02 0.745E-01 0.114E-01 0.515E+00 0.727E-02 -.225E-02 -.120E-02
0.317E+02 -.466E+01 -.216E+02 -.361E+02 0.547E+01 0.242E+02 0.441E+01 -.839E+00 -.264E+01 -.263E-02 0.723E-03 0.139E-02
-.140E+01 -.240E+01 -.748E+00 0.136E+01 0.232E+01 0.772E+00 0.349E-02 0.229E-01 -.354E-02 0.131E-06 0.447E-03 -.109E-02
0.184E+01 0.229E+01 -.517E+00 -.189E+01 -.231E+01 0.520E+00 0.657E-02 0.726E-02 0.235E-01 0.555E-03 -.837E-04 -.216E-04
0.188E+01 -.122E+01 -.293E+01 -.190E+01 0.110E+01 0.281E+01 0.183E-01 -.104E-01 -.319E-01 0.202E-02 0.911E-03 -.765E-03
0.928E+01 -.158E+02 -.815E+00 -.946E+01 0.162E+02 0.928E+00 0.111E+01 -.267E+01 -.470E+00 0.483E-02 -.557E-02 -.364E-03
0.454E+00 -.602E+01 -.395E+01 -.332E+00 0.577E+01 0.382E+01 -.881E-01 0.832E-01 -.716E-01 -.538E-03 0.293E-02 -.332E-02
-.119E+01 -.409E+01 -.242E+01 0.120E+01 0.405E+01 0.243E+01 -.237E-01 0.945E-02 -.160E-01 -.163E-02 -.344E-03 -.119E-02
0.320E+01 -.882E+01 -.347E+02 -.338E+01 0.981E+01 0.386E+02 0.195E+00 -.117E+01 -.471E+01 -.140E-03 0.460E-03 0.220E-02
-.124E+01 0.123E+01 0.405E+01 0.140E+01 -.159E+01 -.413E+01 -.958E+00 0.213E+01 0.420E+00 0.574E-02 -.120E-01 0.468E-03
0.649E+01 0.184E+01 -.133E+01 -.628E+01 -.182E+01 0.132E+01 -.326E-01 -.100E-01 -.188E-01 0.224E-02 -.148E-02 -.496E-03
-.240E+02 0.192E+02 -.216E+02 0.274E+02 -.220E+02 0.246E+02 -.324E+01 0.286E+01 -.306E+01 -.219E-02 -.119E-02 0.732E-03
-.132E+02 -.172E+01 -.371E+02 0.151E+02 0.189E+01 0.419E+02 -.201E+01 -.101E+00 -.490E+01 0.520E-02 -.331E-04 0.101E-01
0.139E+02 0.263E+01 0.111E+02 -.155E+02 -.278E+01 -.116E+02 0.354E+01 0.491E+00 0.105E+01 -.233E-02 -.552E-03 -.979E-03
0.102E+01 -.140E+00 0.212E+01 -.100E+01 0.882E-01 -.208E+01 0.544E-03 -.233E-02 0.702E-02 -.123E-02 -.220E-03 0.867E-03
0.157E+01 -.454E+00 0.191E+01 -.156E+01 0.473E+00 -.190E+01 0.167E-02 0.129E-01 0.131E-01 -.997E-03 -.143E-03 0.539E-03
-.131E+01 -.274E+01 -.181E+01 0.120E+01 0.251E+01 0.172E+01 0.128E-01 -.985E-02 -.476E-01 0.297E-03 0.332E-04 0.484E-03
0.295E+01 0.223E-01 -.753E+00 -.286E+01 0.264E-01 0.731E+00 0.340E-01 0.168E-01 -.153E-01 -.132E-02 -.161E-02 0.108E-03
-.361E+01 -.365E+00 0.293E+01 0.352E+01 0.285E+00 -.279E+01 -.221E-01 -.374E-02 0.156E-01 0.244E-02 0.264E-02 -.156E-03
-.315E+00 0.401E+00 0.331E+01 0.356E+00 -.407E+00 -.328E+01 -.838E-02 0.104E-01 0.260E-01 0.870E-03 0.182E-03 0.591E-03
0.154E+01 -.266E+01 -.954E+00 -.154E+01 0.265E+01 0.953E+00 -.606E-03 -.387E-02 -.987E-02 0.160E-03 0.502E-03 0.121E-02
-.192E+01 -.429E+01 0.227E+01 0.183E+01 0.430E+01 -.233E+01 -.103E-01 -.522E-02 -.553E-01 0.276E-02 -.127E-02 0.479E-03
-.665E+01 -.444E+01 -.171E+02 0.677E+01 0.450E+01 0.189E+02 -.528E+00 -.358E+00 -.238E+01 -.115E-02 0.105E-03 -.898E-03
-.192E+02 -.199E+01 0.144E+02 0.204E+02 0.197E+01 -.154E+02 -.288E+01 -.107E+00 0.133E+01 -.782E-03 -.357E-03 -.118E-02
-.215E+02 0.295E+02 -.123E+02 0.245E+02 -.334E+02 0.141E+02 -.302E+01 0.391E+01 -.182E+01 0.203E-02 -.282E-02 0.828E-03
-----------------------------------------------------------------------------------------------
-.112E+02 0.235E+01 -.294E+02 -.284E-13 0.142E-13 -.711E-13 0.112E+02 -.233E+01 0.294E+02 0.286E-01 -.164E-01 -.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004383 0.038914 0.108871
20.41121 2.92687 6.65072 -0.122885 -0.036246 0.801755
8.61688 2.23204 10.72221 -0.188535 0.524447 -0.030358
21.92023 7.82541 1.23009 0.023547 -0.008375 0.007315
2.94887 15.25090 7.67531 0.150842 0.016030 0.223820
3.31254 11.99606 10.46381 -0.005981 -0.044488 0.047427
15.07652 11.72942 9.26265 -0.062647 -0.007357 -0.070934
0.66767 9.92607 5.64724 -0.051402 0.154319 0.774548
11.64634 4.83575 3.10348 -0.005957 0.023847 0.006028
19.91848 2.48981 8.29984 0.280985 0.286963 -0.691891
16.84429 5.03934 12.30815 -0.216579 0.111244 0.129697
14.80680 2.47869 0.42579 -0.054550 0.267916 -0.054593
8.76657 8.01900 13.01032 0.156030 -0.097496 -0.216283
8.20015 10.32811 17.16469 0.017448 0.038498 0.034595
10.68027 5.01992 3.68648 0.016523 -0.022170 -0.043788
10.02646 13.95826 1.05750 -0.032228 -0.063157 0.019128
6.07842 3.79880 2.13968 -0.047640 -0.015267 0.026279
3.62966 2.99446 10.79729 -0.001149 -0.124088 -0.152274
7.84223 4.78564 10.77269 0.932185 -2.243223 -0.357300
14.35384 5.77347 14.66445 0.032959 -0.159164 -0.209790
16.71077 9.51550 14.69241 -0.022257 -0.029228 -0.009880
0.62166 10.20835 6.78336 0.012802 -0.178980 -0.762636
8.19340 3.92719 10.64270 -0.792387 1.766002 0.340674
5.07438 7.65137 13.60618 0.183734 0.015750 -0.034323
15.77307 11.11401 9.92029 0.091845 0.045944 0.003035
3.74693 12.02252 11.51963 -0.041091 0.068399 -0.117232
11.83705 7.20726 11.79646 1.904243 0.335087 0.538918
15.08151 15.07465 6.75659 0.020876 -0.054745 0.048567
17.91017 8.91348 6.54073 0.011029 0.031930 0.025153
-0.49053 6.26667 9.02308 -0.093728 -0.243032 -0.139410
0.30087 9.57993 12.01651 0.125166 0.063765 -0.037301
6.71073 13.76292 8.45897 -0.107068 -0.081424 0.152157
2.30928 2.13973 3.51912 0.033031 0.004419 0.058458
2.26759 12.67117 0.63254 -0.004666 -0.009232 -0.010658
8.29160 11.23445 10.64754 -0.103052 0.011542 -0.112018
12.33296 7.36427 12.69718 -0.407778 -0.303363 -0.667380
12.77741 7.27895 11.58738 -1.608906 -0.125776 0.416529
0.57618 6.97750 1.62447 -0.027143 0.041794 -0.044904
-----------------------------------------------------------------------------------
total drift: 0.019528 0.003788 0.006477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3629551997 eV
energy without entropy= -52.9463247566 energy(sigma->0) = -53.89074505
d Force = 0.4162338E-01[ 0.379E-01, 0.453E-01] d Energy = 0.4012759E-01 0.150E-02
d Force = 0.2822565E-01[ 0.769E-01,-0.204E-01] d Ewald = 0.2764110E-01 0.585E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.6172
eigenvalue spectrum of G is201.8790120.3063120.3063 50.2755 20.0958 8.1106 5.3620 5.3620 6.8911 5.1474
2.2583 1.5835 0.7907 0.4447 0.4447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1585829E-01 (-0.7524944E+01)
number of electron 87.9999979 magnetization
augmentation part 1.8593028 magnetization
free energy = -0.543470879972E+02 energy without entropy= -0.529611630763E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1201740E+02 (-0.4220460E+01)
number of electron 88.0000015 magnetization
augmentation part 1.4034672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0623
0.0623
free energy = -0.663644921152E+02 energy without entropy= -0.659245208540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6240113E+01 (-0.1591209E+01)
number of electron 87.9999962 magnetization
augmentation part 2.8663501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0743
0.0743 0.0743
free energy = -0.601243790552E+02 energy without entropy= -0.599564829102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1647093E+01 (-0.1136685E+01)
number of electron 87.9999887 magnetization
augmentation part 1.4538000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0684
0.1103 0.0595 0.0354
free energy = -0.584772862001E+02 energy without entropy= -0.576541537949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1522320E+01 (-0.1047861E+01)
number of electron 87.9999964 magnetization
augmentation part 2.6514400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0746
0.0953 0.0869 0.0869 0.0291
free energy = -0.569549663038E+02 energy without entropy= -0.561833883958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9309174E+00 (-0.3569883E+00)
number of electron 88.0000023 magnetization
augmentation part 1.1240295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0876
0.2269 0.0724 0.0724 0.0332 0.0332
free energy = -0.560240489135E+02 energy without entropy= -0.549255059937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2451412E+00 (-0.4993443E+00)
number of electron 87.9999975 magnetization
augmentation part 1.8672783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0788
0.2327 0.0648 0.0628 0.0628 0.0293 0.0201
free energy = -0.557789076964E+02 energy without entropy= -0.549192556386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.6756323E+00 (-0.1945259E+00)
number of electron 87.9999949 magnetization
augmentation part 2.4236245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0849
0.1925 0.1925 0.0541 0.0541 0.0533 0.0280 0.0199
free energy = -0.551032753773E+02 energy without entropy= -0.540494424083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1489674E+00 (-0.1310613E+00)
number of electron 87.9999964 magnetization
augmentation part 2.5777104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0825
0.2104 0.2104 0.0602 0.0602 0.0394 0.0306 0.0306 0.0183
free energy = -0.549543079694E+02 energy without entropy= -0.540683540408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2786075E+00 (-0.3830436E-01)
number of electron 87.9999965 magnetization
augmentation part 2.1934648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0787
0.2081 0.2081 0.0625 0.0625 0.0465 0.0465 0.0300 0.0244 0.0195
free energy = -0.546757005116E+02 energy without entropy= -0.535202118739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7244252E-01 (-0.2109390E-01)
number of electron 87.9999962 magnetization
augmentation part 2.2808282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0881
0.2272 0.2272 0.1252 0.0693 0.0693 0.0444 0.0444 0.0275 0.0275 0.0188
free energy = -0.546032579879E+02 energy without entropy= -0.534207021290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4410327E-01 (-0.7323614E-01)
number of electron 87.9999968 magnetization
augmentation part 1.8961622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1058
0.3291 0.3291 0.1756 0.0694 0.0581 0.0581 0.0425 0.0187 0.0315 0.0259
0.0259
free energy = -0.545591547226E+02 energy without entropy= -0.532390384171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2071028E+00 (-0.7825704E-01)
number of electron 87.9999976 magnetization
augmentation part 1.5054453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1163
0.3990 0.3990 0.1596 0.1251 0.0595 0.0595 0.0542 0.0423 0.0278 0.0278
0.0187 0.0235
free energy = -0.543520519509E+02 energy without entropy= -0.528950574017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2231472E-01 (-0.1096435E+00)
number of electron 87.9999981 magnetization
augmentation part 1.3349722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1330
0.4738 0.4738 0.2096 0.2096 0.0616 0.0616 0.0587 0.0430 0.0394 0.0281
0.0281 0.0187 0.0232
free energy = -0.543743666720E+02 energy without entropy= -0.529704584137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4816540E+00 (-0.3043933E+00)
number of electron 88.0000006 magnetization
augmentation part 1.2723890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1397
0.5015 0.4014 0.4014 0.1994 0.0957 0.0603 0.0603 0.0576 0.0429 0.0372
0.0280 0.0280 0.0187 0.0230
free energy = -0.548560206576E+02 energy without entropy= -0.534561908595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5153589E+00 (-0.3899442E+00)
number of electron 87.9999993 magnetization
augmentation part 1.8220504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.5681 0.3988 0.3988 0.1936 0.0975 0.0794 0.0601 0.0601 0.0458 0.0458
0.0364 0.0279 0.0279 0.0187 0.0230
free energy = -0.543406617713E+02 energy without entropy= -0.528957705342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2242055E-01 (-0.5797025E-01)
number of electron 87.9999982 magnetization
augmentation part 1.8706540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
0.6167 0.4172 0.4172 0.2312 0.1260 0.1260 0.0606 0.0606 0.0579 0.0423
0.0423 0.0353 0.0279 0.0279 0.0187 0.0230
free energy = -0.543630823215E+02 energy without entropy= -0.529969397102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5534888E-01 (-0.3361936E-01)
number of electron 87.9999975 magnetization
augmentation part 2.0865070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1553
0.5397 0.5397 0.4125 0.4125 0.1723 0.1001 0.0750 0.0602 0.0602 0.0533
0.0412 0.0412 0.0345 0.0279 0.0279 0.0187 0.0230
free energy = -0.544184312024E+02 energy without entropy= -0.531771987943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1349748E-01 (-0.3192554E-01)
number of electron 87.9999967 magnetization
augmentation part 2.0278070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1692
0.6951 0.6951 0.3979 0.3979 0.1833 0.1120 0.1120 0.0607 0.0607 0.0655
0.0515 0.0423 0.0400 0.0187 0.0345 0.0279 0.0279 0.0230
free energy = -0.544049337226E+02 energy without entropy= -0.530743456893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9539020E-02 (-0.2059091E-01)
number of electron 87.9999964 magnetization
augmentation part 1.9777282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
0.7225 0.7225 0.3902 0.3902 0.1939 0.1365 0.1066 0.0703 0.0606 0.0606
0.0613 0.0445 0.0445 0.0398 0.0187 0.0344 0.0279 0.0279 0.0230
free energy = -0.544144727424E+02 energy without entropy= -0.531221683311E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3086066E-01 (-0.9838361E-02)
number of electron 87.9999967 magnetization
augmentation part 2.0023846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1727
0.7084 0.7084 0.3790 0.3790 0.3762 0.1796 0.1086 0.1086 0.0701 0.0605
0.0605 0.0541 0.0187 0.0230 0.0279 0.0279 0.0465 0.0431 0.0400 0.0344
free energy = -0.543836120801E+02 energy without entropy= -0.530198300046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 22) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.9248174E-02 (-0.1280335E-01)
number of electron 87.9999978 magnetization
augmentation part 1.9058427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1818
0.7343 0.7343 0.5981 0.3809 0.3809 0.1918 0.1174 0.1174 0.0681 0.0681
0.0602 0.0602 0.0187 0.0230 0.0279 0.0279 0.0479 0.0344 0.0443 0.0426
0.0398
free energy = -0.543928602542E+02 energy without entropy= -0.530198880446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1295776E-01 (-0.8862101E-02)
number of electron 87.9999984 magnetization
augmentation part 1.8751073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1838
0.8159 0.8159 0.5589 0.3837 0.3837 0.2014 0.1241 0.1241 0.0705 0.0705
0.0602 0.0602 0.0659 0.0187 0.0230 0.0279 0.0279 0.0344 0.0480 0.0461
0.0409 0.0409
free energy = -0.544058180122E+02 energy without entropy= -0.529735926757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5058821E-02 (-0.3805155E-02)
number of electron 87.9999988 magnetization
augmentation part 1.8319323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1804
0.8110 0.8110 0.5371 0.3859 0.3859 0.2070 0.1461 0.1461 0.0849 0.0849
0.0715 0.0604 0.0604 0.0539 0.0187 0.0230 0.0279 0.0279 0.0344 0.0469
0.0433 0.0403 0.0407
free energy = -0.544108768333E+02 energy without entropy= -0.529584135203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2124262E-01 (-0.2108160E-02)
number of electron 87.9999983 magnetization
augmentation part 1.8540591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1877
0.8244 0.8244 0.3849 0.3849 0.4173 0.4173 0.2100 0.1949 0.1089 0.1089
0.0731 0.0731 0.0603 0.0603 0.0565 0.0187 0.0230 0.0279 0.0279 0.0344
0.0473 0.0444 0.0408 0.0408
free energy = -0.543896342153E+02 energy without entropy= -0.529458787127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.3997757E-02 (-0.4810307E-02)
number of electron 87.9999976 magnetization
augmentation part 1.9056490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1991
0.8882 0.8882 0.6203 0.3849 0.3849 0.3435 0.3435 0.1911 0.1182 0.1182
0.0779 0.0737 0.0603 0.0603 0.0650 0.0187 0.0230 0.0279 0.0279 0.0535
0.0344 0.0474 0.0441 0.0408 0.0408
free energy = -0.543856364584E+02 energy without entropy= -0.529725466475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6886308E-02 (-0.2854563E-02)
number of electron 87.9999977 magnetization
augmentation part 1.9295197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
0.8121 0.8121 0.7919 0.3849 0.3849 0.3786 0.3786 0.1868 0.1157 0.1157
0.1094 0.0801 0.0728 0.0603 0.0603 0.0593 0.0187 0.0230 0.0279 0.0279
0.0534 0.0344 0.0474 0.0442 0.0408 0.0408
free energy = -0.543925227665E+02 energy without entropy= -0.530009427304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5956396E-03 (-0.1644162E-02)
number of electron 87.9999978 magnetization
augmentation part 1.9162163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2219
1.4354 0.6279 0.6279 0.5552 0.5552 0.3836 0.3836 0.2476 0.1845 0.1171
0.1171 0.0841 0.0603 0.0603 0.0691 0.0691 0.0187 0.0230 0.0279 0.0279
0.0568 0.0513 0.0344 0.0475 0.0441 0.0408 0.0408
free energy = -0.543931184061E+02 energy without entropy= -0.529853057671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4806922E-03 (-0.9079948E-03)
number of electron 87.9999978 magnetization
augmentation part 1.8984596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
1.6285 0.7308 0.6753 0.6753 0.3836 0.3836 0.3429 0.3429 0.1844 0.1198
0.1151 0.1151 0.0846 0.0603 0.0603 0.0691 0.0691 0.0187 0.0230 0.0279
0.0279 0.0563 0.0344 0.0512 0.0475 0.0441 0.0408 0.0408
free energy = -0.543935990983E+02 energy without entropy= -0.529860855479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2078276E-03 (-0.1058382E-02)
number of electron 87.9999975 magnetization
augmentation part 1.8972847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
1.7240 0.7827 0.7167 0.7167 0.3837 0.3837 0.3420 0.3420 0.1912 0.1590
0.1174 0.1174 0.0861 0.0603 0.0603 0.0700 0.0700 0.0187 0.0230 0.0279
0.0279 0.0593 0.0565 0.0344 0.0408 0.0408 0.0441 0.0476 0.0506
free energy = -0.543933912707E+02 energy without entropy= -0.529827036202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2237855E-03 (-0.4952073E-03)
number of electron 87.9999974 magnetization
augmentation part 1.8959135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.7212 0.8218 0.7498 0.7498 0.3842 0.3842 0.3902 0.3902 0.2272 0.1666
0.1389 0.1131 0.1131 0.0830 0.0603 0.0603 0.0694 0.0694 0.0187 0.0230
0.0279 0.0279 0.0344 0.0408 0.0408 0.0441 0.0560 0.0476 0.0536 0.0505
free energy = -0.543931674851E+02 energy without entropy= -0.529805968028E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9920630E-03 (-0.4030674E-03)
number of electron 87.9999972 magnetization
augmentation part 1.9112202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2358
1.6750 0.8980 0.7249 0.7249 0.3842 0.3842 0.4197 0.4197 0.2341 0.1673
0.1470 0.1145 0.1145 0.0885 0.0885 0.0603 0.0603 0.0691 0.0691 0.0187
0.0230 0.0279 0.0279 0.0344 0.0564 0.0408 0.0408 0.0441 0.0538 0.0476
0.0503
free energy = -0.543941595481E+02 energy without entropy= -0.529932093829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.7911634E-03 ( 0.1490104E-04)
number of electron 87.9999973 magnetization
augmentation part 1.9117576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2310
1.6214 0.9548 0.7151 0.7151 0.3841 0.3841 0.4285 0.4285 0.2228 0.1639
0.1639 0.1208 0.1208 0.1073 0.0865 0.0603 0.0603 0.0695 0.0695 0.0187
0.0230 0.0279 0.0279 0.0344 0.0573 0.0548 0.0408 0.0408 0.0509 0.0441
0.0471 0.0471
free energy = -0.543933683847E+02 energy without entropy= -0.529898183101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5313868E-03 ( 0.1697583E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9135842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.5166 0.9573 0.7541 0.7541 0.4346 0.4346 0.3840 0.3840 0.2447 0.2447
0.1908 0.1377 0.1377 0.1101 0.1101 0.0834 0.0603 0.0603 0.0187 0.0230
0.0279 0.0279 0.0693 0.0693 0.0344 0.0408 0.0408 0.0441 0.0565 0.0565
0.0476 0.0529 0.0500
free energy = -0.543928369979E+02 energy without entropy= -0.529892308655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 35) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1628171E-04 ( 0.8998730E-04)
number of electron 87.9999974 magnetization
augmentation part 1.9143153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2273
1.4857 0.9626 0.7622 0.7622 0.4368 0.4368 0.3840 0.3840 0.2540 0.2540
0.1918 0.1390 0.1390 0.1095 0.1095 0.0823 0.0603 0.0603 0.0187 0.0711
0.0659 0.0659 0.0230 0.0279 0.0279 0.0344 0.0567 0.0542 0.0505 0.0476
0.0408 0.0408 0.0441 0.0447
free energy = -0.543928532796E+02 energy without entropy= -0.529874648268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 36) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1582516E-04 ( 0.8656180E-04)
number of electron 87.9999974 magnetization
augmentation part 1.9143516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
1.5189 1.0008 0.6991 0.6991 0.4108 0.4108 0.4183 0.4183 0.3837 0.3837
0.2519 0.1811 0.1371 0.1371 0.1139 0.1139 0.0844 0.0603 0.0603 0.0187
0.0230 0.0279 0.0279 0.0693 0.0693 0.0698 0.0344 0.0408 0.0408 0.0441
0.0558 0.0558 0.0476 0.0522 0.0497
free energy = -0.543928374544E+02 energy without entropy= -0.529853313399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 37) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1645956E-03 (-0.1900167E-05)
number of electron 87.9999974 magnetization
augmentation part 1.9154379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2384
1.5684 0.9940 0.6893 0.6304 0.5528 0.5528 0.4443 0.4443 0.3841 0.3841
0.2681 0.1831 0.1365 0.1365 0.1137 0.1137 0.0848 0.0603 0.0603 0.0770
0.0693 0.0693 0.0187 0.0230 0.0279 0.0279 0.0344 0.0560 0.0560 0.0408
0.0408 0.0441 0.0526 0.0500 0.0476 0.0467
free energy = -0.543930020501E+02 energy without entropy= -0.529851247987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 38) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2130861E-04 (-0.2145862E-04)
number of electron 87.9999974 magnetization
augmentation part 1.9160643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2392
1.5435 0.9976 0.7886 0.5635 0.5635 0.5775 0.3839 0.3839 0.4351 0.4351
0.2780 0.2204 0.1839 0.1380 0.1380 0.1130 0.1130 0.0841 0.0187 0.0603
0.0603 0.0230 0.0279 0.0279 0.0772 0.0692 0.0692 0.0344 0.0408 0.0408
0.0441 0.0563 0.0563 0.0477 0.0539 0.0516 0.0495
free energy = -0.543930233587E+02 energy without entropy= -0.529848614979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 39) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1283475E-03 (-0.7014491E-04)
number of electron 87.9999974 magnetization
augmentation part 1.9154444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
1.3454 1.3454 0.9538 0.6822 0.7055 0.7055 0.4696 0.4696 0.3840 0.3840
0.4018 0.3125 0.1848 0.1385 0.1385 0.1127 0.1127 0.0840 0.0784 0.0603
0.0603 0.0187 0.0230 0.0279 0.0279 0.0693 0.0693 0.0344 0.0408 0.0408
0.0441 0.0477 0.0583 0.0565 0.0496 0.0536 0.0536 0.0527
free energy = -0.543931517062E+02 energy without entropy= -0.529824498830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 40) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2107636E-03 (-0.1004200E-03)
number of electron 87.9999973 magnetization
augmentation part 1.9157664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
1.7794 1.7794 1.4623 0.9481 0.7332 0.7332 0.4692 0.4692 0.4679 0.3840
0.3840 0.2967 0.2967 0.1850 0.1386 0.1386 0.1126 0.1126 0.0187 0.0837
0.0230 0.0279 0.0279 0.0603 0.0603 0.0781 0.0693 0.0693 0.0344 0.0408
0.0408 0.0441 0.0605 0.0477 0.0556 0.0556 0.0495 0.0524 0.0524
free energy = -0.543933624699E+02 energy without entropy= -0.529832370761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8284253E-04 (-0.1779352E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9108710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3344
2.4803 1.8620 1.8620 0.9149 0.6903 0.6903 0.5573 0.3840 0.3840 0.4413
0.4413 0.3139 0.3139 0.2992 0.1850 0.1386 0.1386 0.1126 0.1126 0.0187
0.0838 0.0230 0.0279 0.0279 0.0603 0.0603 0.0780 0.0693 0.0693 0.0344
0.0408 0.0408 0.0441 0.0603 0.0477 0.0556 0.0556 0.0495 0.0523 0.0523
free energy = -0.543932796273E+02 energy without entropy= -0.529798292573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 42) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2331470E-03 (-0.1378766E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9110186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
2.0739 1.3054 1.0262 1.0262 1.0156 1.0156 0.6481 0.6481 0.3840 0.3840
0.4553 0.4553 0.3111 0.3111 0.3125 0.1850 0.1386 0.1386 0.1126 0.1126
0.0838 0.0187 0.0603 0.0603 0.0230 0.0279 0.0279 0.0781 0.0693 0.0693
0.0344 0.0408 0.0408 0.0441 0.0603 0.0477 0.0556 0.0556 0.0495 0.0524
0.0524
free energy = -0.543935127743E+02 energy without entropy= -0.529787549793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9520746E-03 (-0.5619077E-03)
number of electron 87.9999974 magnetization
augmentation part 1.9107100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3188
2.1311 1.3944 0.9893 0.9893 0.9630 0.9630 0.6262 0.6262 0.4712 0.4712
0.3840 0.3840 0.3950 0.3097 0.3097 0.2429 0.1850 0.1386 0.1386 0.1126
0.1126 0.0838 0.0187 0.0603 0.0603 0.0230 0.0279 0.0279 0.0781 0.0693
0.0693 0.0344 0.0408 0.0408 0.0441 0.0603 0.0477 0.0556 0.0556 0.0495
0.0524 0.0524
free energy = -0.543925606997E+02 energy without entropy= -0.529727612766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8643353E-03 (-0.1910452E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9028128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3190
2.1725 1.3644 1.0095 1.0095 0.9180 0.9180 0.5544 0.5544 0.5080 0.5080
0.3840 0.3840 0.3785 0.3785 0.3252 0.3060 0.3060 0.1850 0.1386 0.1386
0.1126 0.1126 0.0838 0.0603 0.0603 0.0187 0.0230 0.0279 0.0279 0.0781
0.0693 0.0693 0.0344 0.0408 0.0408 0.0441 0.0603 0.0477 0.0556 0.0556
0.0495 0.0524 0.0524
free energy = -0.543934250350E+02 energy without entropy= -0.529683739616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2867874E-03 (-0.1351512E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9010767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.1938 1.4005 1.0072 1.0072 0.8741 0.8741 0.6678 0.6678 0.5825 0.5825
0.3840 0.3840 0.4552 0.4552 0.3270 0.3102 0.3102 0.2527 0.1850 0.1386
0.1386 0.1126 0.1126 0.0838 0.0603 0.0603 0.0187 0.0230 0.0279 0.0279
0.0781 0.0693 0.0693 0.0344 0.0408 0.0408 0.0441 0.0603 0.0477 0.0556
0.0556 0.0495 0.0524 0.0524
free energy = -0.543937118224E+02 energy without entropy= -0.529675467701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 46) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1211361E-03 (-0.1146510E-03)
number of electron 87.9999975 magnetization
augmentation part 1.9027515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3418
2.4004 1.6608 1.3619 1.3619 0.5775 0.5775 0.6943 0.6943 0.5536 0.4872
0.4872 0.4009 0.3729 0.2986 0.2073 0.1502 0.1502 0.1094 0.1094 0.1072
0.0098 0.0132 0.0172 0.0172 0.0836 0.0300 0.0741 0.0347 0.0688 0.0630
0.0630 0.0380 0.0398 0.0445 0.0445 0.0494 0.0565 0.0532 0.0532 0.0540
free energy = -0.543938329585E+02 energy without entropy= -0.529692513133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2104668E-03 (-0.7680317E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9076128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
2.6340 1.9415 1.2962 1.2962 0.5883 0.5883 0.6719 0.6719 0.5140 0.5140
0.4619 0.4619 0.4035 0.3473 0.2916 0.2114 0.1529 0.1529 0.1103 0.1103
0.1092 0.0095 0.0135 0.0177 0.0177 0.0862 0.0768 0.0305 0.0337 0.0367
0.0683 0.0396 0.0627 0.0627 0.0445 0.0445 0.0495 0.0564 0.0533 0.0533
0.0542
free energy = -0.543940434252E+02 energy without entropy= -0.529737089745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 48) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1071888E-03 (-0.5134586E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9064714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3752
2.7747 1.9506 1.2295 1.2295 0.8887 0.8887 0.6693 0.6693 0.6248 0.6248
0.4970 0.4970 0.4949 0.4171 0.3286 0.2866 0.1996 0.1417 0.1417 0.1165
0.1017 0.1017 0.0096 0.0130 0.0167 0.0167 0.0762 0.0302 0.0666 0.0666
0.0627 0.0627 0.0338 0.0347 0.0395 0.0438 0.0438 0.0495 0.0566 0.0523
0.0541 0.0539
free energy = -0.543941506140E+02 energy without entropy= -0.529718170964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 49) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1083388E-03 (-0.6084667E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9040821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
2.9330 1.9106 1.2074 1.2074 0.9922 0.9922 0.7096 0.7096 0.6378 0.6378
0.4975 0.4975 0.5306 0.4387 0.3680 0.3319 0.3157 0.1862 0.1406 0.1406
0.1065 0.0096 0.0123 0.0168 0.0168 0.0763 0.0763 0.0871 0.0295 0.0762
0.0642 0.0642 0.0680 0.0349 0.0389 0.0410 0.0459 0.0459 0.0487 0.0550
0.0550 0.0533 0.0533
free energy = -0.543942589528E+02 energy without entropy= -0.529699431358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 50) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9092478E-04 (-0.5000336E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9035983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
3.0475 1.9473 1.1604 1.1604 0.8583 0.8583 0.7982 0.7982 0.6596 0.6596
0.5736 0.5736 0.5001 0.5001 0.4355 0.3932 0.3295 0.2907 0.2077 0.1479
0.1479 0.1271 0.1023 0.0950 0.0094 0.0129 0.0163 0.0163 0.0761 0.0269
0.0298 0.0662 0.0662 0.0672 0.0351 0.0392 0.0418 0.0448 0.0585 0.0498
0.0518 0.0535 0.0535 0.0563
free energy = -0.543943498776E+02 energy without entropy= -0.529697039767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 51) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7438045E-04 (-0.4503597E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9047708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3260
2.8366 1.8150 1.0841 1.0841 0.7463 0.2994 0.2994 0.5282 0.4345 0.4345
0.4577 0.3852 0.3852 0.3369 0.2363 0.1632 0.1632 0.1718 0.1389 0.0912
0.0912 0.0095 0.0138 0.0165 0.0253 0.0700 0.0700 0.0368 0.0368 0.0405
0.0405 0.0685 0.0427 0.0515 0.0515 0.0599 0.0575 0.0575 0.0535 0.0547
free energy = -0.543944242581E+02 energy without entropy= -0.529699481368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 52) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4841914E-04 (-0.4239935E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9045046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3319
2.9086 1.8435 1.1185 1.1185 0.7489 0.4973 0.4973 0.3530 0.3530 0.5110
0.4723 0.4220 0.4220 0.3566 0.1324 0.2379 0.1615 0.1615 0.1384 0.0971
0.0971 0.0998 0.0095 0.0117 0.0137 0.0221 0.0261 0.0738 0.0738 0.0392
0.0392 0.0380 0.0712 0.0674 0.0432 0.0485 0.0597 0.0586 0.0555 0.0536
0.0536
free energy = -0.543944726772E+02 energy without entropy= -0.529690419192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 53) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3222494E-04 (-0.2876400E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9043746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3518
3.1321 1.7962 1.2361 1.2361 0.9145 0.3435 0.6174 0.6174 0.3748 0.3748
0.4610 0.4291 0.4291 0.2481 0.2481 0.3519 0.3160 0.2300 0.1490 0.1490
0.1047 0.0909 0.0909 0.0094 0.0137 0.0141 0.0190 0.0237 0.0741 0.0741
0.0347 0.0347 0.0682 0.0396 0.0432 0.0622 0.0517 0.0517 0.0592 0.0535
0.0545 0.0554
free energy = -0.543945049022E+02 energy without entropy= -0.529686733090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4496026E-04 (-0.2773063E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9041159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
3.1203 1.7592 1.2956 1.2956 0.9298 0.3654 0.5995 0.5995 0.4750 0.4587
0.4587 0.4195 0.4195 0.3558 0.3558 0.3455 0.3455 0.2276 0.1653 0.1653
0.1394 0.0957 0.0782 0.0782 0.0095 0.0117 0.0139 0.0186 0.0777 0.0777
0.0261 0.0335 0.0335 0.0697 0.0389 0.0638 0.0460 0.0460 0.0605 0.0537
0.0537 0.0551 0.0534
free energy = -0.543945498624E+02 energy without entropy= -0.529682292651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 55) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3392438E-04 (-0.2538018E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9038377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3856
3.3222 1.9660 1.2751 1.2751 0.9316 0.9316 0.6219 0.7197 0.4391 0.4391
0.4910 0.4910 0.3497 0.3497 0.4656 0.3781 0.3781 0.3371 0.2269 0.1802
0.1496 0.1496 0.0970 0.0772 0.0772 0.0800 0.0800 0.0095 0.0139 0.0167
0.0238 0.0185 0.0338 0.0338 0.0696 0.0403 0.0446 0.0640 0.0474 0.0525
0.0525 0.0557 0.0557 0.0535
free energy = -0.543945837868E+02 energy without entropy= -0.529677444724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 56) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4957130E-04 (-0.2769853E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9034709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3412
3.1993 1.2824 1.2824 0.8829 0.8829 0.7546 0.5536 0.5536 0.2036 0.4681
0.4437 0.3782 0.3782 0.3356 0.3123 0.2004 0.2004 0.1830 0.1246 0.1068
0.0142 0.0142 0.0102 0.0155 0.0845 0.0562 0.0562 0.0308 0.0292 0.0756
0.0698 0.0418 0.0452 0.0452 0.0628 0.0518 0.0518 0.0551 0.0551 0.0557
free energy = -0.543946333581E+02 energy without entropy= -0.529670246035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.1069564E-04 (-0.2877428E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9031169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3437
3.2346 1.3594 1.2198 0.9427 0.9427 0.6505 0.6505 0.5284 0.5284 0.4714
0.4714 0.3994 0.3445 0.3445 0.2407 0.2407 0.0642 0.2047 0.1462 0.1187
0.0171 0.0171 0.0100 0.0885 0.0155 0.0189 0.0301 0.0526 0.0526 0.0789
0.0769 0.0701 0.0615 0.0419 0.0425 0.0492 0.0492 0.0552 0.0552 0.0527
0.0537
free energy = -0.543946440537E+02 energy without entropy= -0.529664689910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 58) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2032823E-04 (-0.3016265E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9027814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3616
3.4156 1.4880 1.4880 0.7851 0.7851 0.7147 0.7147 0.6427 0.6427 0.5038
0.2680 0.2680 0.4339 0.3876 0.3561 0.3561 0.3203 0.2045 0.1294 0.1294
0.1314 0.1004 0.0107 0.0107 0.0155 0.0180 0.0771 0.0771 0.0305 0.0447
0.0447 0.0718 0.0700 0.0370 0.0608 0.0435 0.0456 0.0493 0.0554 0.0538
0.0538 0.0526
free energy = -0.543946643820E+02 energy without entropy= -0.529658516534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 59) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3320820E-04 (-0.3207230E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9027399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
3.7597 1.8748 1.8748 1.2212 1.2212 0.8470 0.6526 0.6526 0.4655 0.4655
0.5036 0.5036 0.4840 0.3804 0.3397 0.3397 0.3390 0.2721 0.1869 0.1389
0.1077 0.1077 0.0989 0.0102 0.0102 0.0162 0.0176 0.0766 0.0766 0.0291
0.0452 0.0452 0.0720 0.0691 0.0403 0.0403 0.0599 0.0459 0.0510 0.0510
0.0557 0.0545 0.0524
free energy = -0.543946975902E+02 energy without entropy= -0.529655661114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 60) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5579999E-04 (-0.4396231E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9036582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
3.8534 1.7836 1.7836 1.0039 1.0039 0.9483 0.9483 0.4945 0.4945 0.3263
0.3263 0.4931 0.4615 0.4232 0.4232 0.3828 0.3335 0.2291 0.2291 0.1865
0.1865 0.1428 0.1105 0.0985 0.0099 0.0138 0.0170 0.0193 0.0278 0.0480
0.0480 0.0734 0.0734 0.0395 0.0395 0.0691 0.0457 0.0499 0.0499 0.0625
0.0597 0.0530 0.0552 0.0552
free energy = -0.543947533902E+02 energy without entropy= -0.529659254677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 61) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.5210224E-04 (-0.3736844E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9036015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
3.5139 1.6295 1.6295 1.4543 0.8663 0.8663 0.8447 0.8447 0.4507 0.3964
0.3964 0.3473 0.3178 0.3178 0.3032 0.2218 0.1845 0.1845 0.0263 0.1424
0.1424 0.0100 0.0151 0.0151 0.0189 0.0863 0.0863 0.0326 0.0776 0.0687
0.0687 0.0661 0.0440 0.0534 0.0534 0.0499 0.0499 0.0559 0.0559 0.0521
free energy = -0.543948054924E+02 energy without entropy= -0.529656158649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 62) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3682463E-04 (-0.3608196E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9035422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
3.5792 1.9062 1.9062 1.4584 0.9033 0.9033 0.7568 0.7568 0.4402 0.4402
0.3896 0.3896 0.3487 0.3282 0.3282 0.2218 0.1854 0.1854 0.0296 0.1439
0.1439 0.0099 0.0153 0.0153 0.0184 0.0819 0.0819 0.0832 0.0747 0.0725
0.0337 0.0389 0.0436 0.0436 0.0645 0.0566 0.0566 0.0603 0.0517 0.0549
0.0549
free energy = -0.543948423170E+02 energy without entropy= -0.529653155393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 63) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3560795E-04 (-0.3802584E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9033603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
3.7445 1.8949 1.8949 1.4263 0.9113 0.9113 0.7342 0.7342 0.4364 0.4364
0.3884 0.3884 0.3927 0.3927 0.3464 0.2293 0.1984 0.1984 0.1364 0.0320
0.0964 0.0964 0.0747 0.0747 0.0097 0.0156 0.0156 0.0157 0.0885 0.0824
0.0304 0.0748 0.0377 0.0416 0.0416 0.0665 0.0620 0.0620 0.0501 0.0517
0.0558 0.0558
free energy = -0.543948779250E+02 energy without entropy= -0.529648410748E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 64) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3889670E-04 (-0.4156867E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9032649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4146
4.0750 1.9588 1.9588 1.4898 0.9190 0.9190 0.6951 0.6951 0.6824 0.4710
0.4009 0.4009 0.3799 0.3158 0.3158 0.2251 0.2251 0.0857 0.2046 0.1288
0.1288 0.1076 0.1076 0.0504 0.0504 0.0098 0.0133 0.0133 0.0173 0.0798
0.0798 0.0293 0.0385 0.0409 0.0409 0.0671 0.0671 0.0615 0.0615 0.0578
0.0546 0.0516 0.0522
free energy = -0.543949168217E+02 energy without entropy= -0.529644017990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 65) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4204502E-04 (-0.4350762E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9033643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3989
4.0600 1.6025 1.6025 1.1632 1.1632 0.8168 0.8168 0.8097 0.6450 0.4159
0.4159 0.4306 0.3999 0.3552 0.3552 0.3293 0.3293 0.2015 0.2015 0.0572
0.1500 0.1047 0.1047 0.0584 0.0584 0.0985 0.0103 0.0146 0.0146 0.0208
0.0208 0.0781 0.0781 0.0372 0.0394 0.0394 0.0669 0.0615 0.0615 0.0467
0.0565 0.0543 0.0543 0.0515
free energy = -0.543949588667E+02 energy without entropy= -0.529645198624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 66) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4651504E-04 (-0.4352534E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9034859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
3.3117 1.3238 1.3238 1.1666 1.1666 0.7416 0.7416 0.5710 0.5710 0.4111
0.4111 0.3027 0.3027 0.3607 0.3430 0.2529 0.1705 0.1426 0.0129 0.0742
0.0742 0.0973 0.0973 0.0918 0.0106 0.0216 0.0216 0.0158 0.0190 0.0731
0.0731 0.0516 0.0516 0.0392 0.0392 0.0616 0.0492 0.0492 0.0560 0.0541
free energy = -0.543950053817E+02 energy without entropy= -0.529643037409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 67) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4544552E-04 (-0.4570435E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9037561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
3.3885 1.5228 1.5228 1.3759 1.0423 0.8430 0.6622 0.6622 0.3589 0.3589
0.4708 0.4216 0.4216 0.3623 0.3426 0.2295 0.1796 0.1578 0.0799 0.0799
0.0134 0.0995 0.0943 0.0943 0.0108 0.0162 0.0197 0.0197 0.0216 0.0411
0.0411 0.0736 0.0736 0.0414 0.0414 0.0464 0.0464 0.0611 0.0556 0.0533
0.0543
free energy = -0.543950508272E+02 energy without entropy= -0.529640983069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 68) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5186095E-04 (-0.5223938E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9033000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
3.4504 1.4517 1.4517 1.1845 1.0883 1.0883 0.7467 0.6622 0.6622 0.4431
0.4431 0.3888 0.3479 0.3479 0.3383 0.2385 0.2385 0.1661 0.1661 0.0888
0.0888 0.0087 0.0943 0.0830 0.0830 0.0755 0.0755 0.0326 0.0326 0.0104
0.0163 0.0244 0.0244 0.0354 0.0354 0.0341 0.0455 0.0455 0.0610 0.0513
0.0559 0.0546
free energy = -0.543951026882E+02 energy without entropy= -0.529636216087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 69) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4842077E-04 (-0.5423059E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9032023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
3.4461 1.5697 1.5697 1.3290 1.2260 1.2260 0.8088 0.6765 0.6765 0.4587
0.4349 0.4349 0.3402 0.3402 0.3383 0.3102 0.3102 0.1553 0.1553 0.1352
0.1352 0.0094 0.0737 0.0737 0.0431 0.0431 0.0099 0.0158 0.0158 0.0267
0.0267 0.0906 0.0806 0.0790 0.0356 0.0385 0.0464 0.0464 0.0625 0.0524
0.0560 0.0571 0.0571
free energy = -0.543951511090E+02 energy without entropy= -0.529633009936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 70) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5114877E-04 (-0.5246195E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9032502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
3.6294 1.8298 1.8298 1.5383 1.5383 1.1645 0.8436 0.8436 0.6026 0.4102
0.4102 0.4589 0.4406 0.4406 0.3493 0.3493 0.3442 0.2671 0.1654 0.1654
0.1430 0.0128 0.0746 0.0746 0.1058 0.0463 0.0463 0.0857 0.0787 0.0787
0.0106 0.0161 0.0161 0.0234 0.0319 0.0319 0.0390 0.0468 0.0468 0.0627
0.0610 0.0523 0.0563 0.0563
free energy = -0.543952022577E+02 energy without entropy= -0.529630761010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 71) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5813984E-04 (-0.5413439E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9030424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
2.8333 1.4710 1.4710 1.3580 1.3580 0.7739 0.6049 0.6049 0.5392 0.5392
0.4625 0.3792 0.3792 0.2707 0.2707 0.3468 0.3219 0.2533 0.1405 0.1405
0.1374 0.0048 0.0417 0.0417 0.0907 0.0101 0.0160 0.0160 0.0304 0.0304
0.0369 0.0369 0.0479 0.0479 0.0693 0.0693 0.0565 0.0565 0.0683 0.0587
free energy = -0.543952603976E+02 energy without entropy= -0.529626121780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 72) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4930316E-04 (-0.5364214E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9029746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
3.4339 1.4428 1.4428 1.3159 1.3159 1.1612 0.6243 0.6130 0.5070 0.5070
0.4788 0.4062 0.3632 0.3632 0.3209 0.2557 0.2557 0.2402 0.2402 0.1356
0.1236 0.1085 0.0421 0.0421 0.0046 0.0761 0.0519 0.0519 0.0100 0.0159
0.0159 0.0651 0.0651 0.0555 0.0555 0.0464 0.0464 0.0364 0.0364 0.0334
0.0362
free energy = -0.543953097007E+02 energy without entropy= -0.529622672251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 73) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5066751E-04 (-0.5649486E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9029020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
3.6323 1.5399 1.5399 1.3259 1.3259 0.8486 0.6250 0.6250 0.5570 0.5570
0.4717 0.4717 0.4093 0.3736 0.3348 0.2980 0.2695 0.1819 0.1819 0.0798
0.0798 0.1680 0.1366 0.0992 0.0013 0.0539 0.0539 0.0784 0.0086 0.0158
0.0158 0.0655 0.0655 0.0556 0.0556 0.0498 0.0498 0.0429 0.0429 0.0331
0.0331 0.0373
free energy = -0.543953603682E+02 energy without entropy= -0.529619505330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5281074E-04 (-0.5764671E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9028991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4184
3.6487 1.5773 1.5773 1.4788 1.4788 0.8096 0.8096 0.7653 0.6043 0.5247
0.4711 0.4711 0.4033 0.4033 0.3529 0.3084 0.3084 0.2356 0.2356 0.1950
0.1950 0.1366 0.1263 0.0060 0.0478 0.0478 0.0880 0.0101 0.0159 0.0159
0.0779 0.0299 0.0299 0.0661 0.0372 0.0372 0.0458 0.0458 0.0586 0.0586
0.0528 0.0518 0.0518
free energy = -0.543954131790E+02 energy without entropy= -0.529616841565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 75) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5584470E-04 (-0.6007167E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9028616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
3.6660 1.6675 1.6675 1.5345 1.5345 0.7615 0.6178 0.6178 0.6537 0.6537
0.3447 0.3447 0.5073 0.5073 0.4130 0.3887 0.3522 0.3060 0.3060 0.2096
0.2096 0.1334 0.1236 0.1236 0.0483 0.0483 0.0050 0.0771 0.0096 0.0152
0.0152 0.0676 0.0676 0.0282 0.0282 0.0365 0.0365 0.0464 0.0464 0.0494
0.0494 0.0550 0.0550 0.0530
free energy = -0.543954690237E+02 energy without entropy= -0.529612730633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5250233E-04 (-0.5967914E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9027734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
3.1954 1.5609 1.5609 1.2687 1.2687 1.0493 0.7558 0.4995 0.4995 0.2998
0.2998 0.3998 0.3676 0.3676 0.0986 0.3379 0.2954 0.2954 0.2337 0.2337
0.1262 0.1262 0.0035 0.0022 0.0772 0.0772 0.0747 0.0091 0.0147 0.0176
0.0282 0.0282 0.0566 0.0566 0.0531 0.0501 0.0401 0.0401 0.0385 0.0385
free energy = -0.543955215260E+02 energy without entropy= -0.529609436823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 77) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6737696E-04 (-0.7818242E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9026307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3934
3.2757 1.5275 1.5275 1.3006 1.3006 0.9962 0.7649 0.5187 0.5187 0.2915
0.2915 0.4079 0.3947 0.3383 0.3383 0.3580 0.2999 0.2999 0.2344 0.1957
0.0598 0.0962 0.0962 0.0037 0.0028 0.0790 0.0790 0.0097 0.0135 0.0180
0.0281 0.0281 0.0660 0.0601 0.0439 0.0439 0.0536 0.0525 0.0383 0.0383
0.0396
free energy = -0.543955889030E+02 energy without entropy= -0.529604294905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 78) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6956481E-04 (-0.8222640E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9024703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
3.2561 1.4687 1.4687 1.3197 1.3197 1.0759 0.7999 0.5533 0.2790 0.2790
0.4833 0.4329 0.4329 0.1140 0.4101 0.3340 0.3340 0.2989 0.2924 0.2563
0.2563 0.0227 0.1039 0.1039 0.0030 0.0766 0.0766 0.0036 0.0091 0.0139
0.0174 0.0599 0.0599 0.0625 0.0275 0.0386 0.0386 0.0363 0.0385 0.0542
0.0542 0.0496
free energy = -0.543956584678E+02 energy without entropy= -0.529600076062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 79) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5437671E-04 (-0.6464052E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9023503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3861
3.2610 1.4296 1.4296 1.3184 1.3184 1.0445 0.7923 0.6394 0.4873 0.4078
0.4078 0.4305 0.1186 0.2337 0.2337 0.3352 0.3352 0.3153 0.3003 0.3003
0.2744 0.1517 0.1517 0.1110 0.0031 0.0006 0.0829 0.0829 0.0696 0.0696
0.0090 0.0155 0.0155 0.0239 0.0266 0.0434 0.0434 0.0520 0.0520 0.0550
0.0538 0.0360 0.0398
free energy = -0.543957128445E+02 energy without entropy= -0.529596552434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 80) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5261238E-04 (-0.6202080E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9022751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3920
3.2089 1.6409 1.6409 1.2805 1.2805 0.9232 0.7749 0.7749 0.2591 0.4695
0.4695 0.4870 0.4236 0.2469 0.2469 0.3620 0.3353 0.3353 0.2982 0.2982
0.2934 0.1508 0.1508 0.1097 0.0138 0.0813 0.0813 0.0675 0.0675 0.0008
0.0122 0.0122 0.0087 0.0147 0.0579 0.0248 0.0539 0.0497 0.0497 0.0317
0.0424 0.0424 0.0366 0.0366
free energy = -0.543957654569E+02 energy without entropy= -0.529593756380E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 81) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5280601E-04 (-0.6027864E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9021764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
1.3153 1.3153 1.4359 1.2160 0.7288 0.6360 0.6360 0.2543 0.2543 0.5617
0.3315 0.3315 0.4401 0.4401 0.4252 0.3155 0.3155 0.3556 0.2627 0.1561
0.1561 0.0185 0.0975 0.0038 0.0038 0.0754 0.0754 0.0103 0.0590 0.0590
0.0542 0.0542 0.0186 0.0206 0.0359 0.0359 0.0490 0.0356 0.0356 0.0408
free energy = -0.543958182629E+02 energy without entropy= -0.529590839142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 82) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4319309E-04 (-0.5879291E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9020926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.6935 1.4228 1.4228 1.2983 0.8104 0.6366 0.6366 0.5865 0.2470 0.2470
0.4638 0.4638 0.4176 0.3272 0.3272 0.3563 0.3119 0.3119 0.2805 0.1853
0.1853 0.0216 0.0996 0.0031 0.0031 0.0759 0.0759 0.0102 0.0706 0.0188
0.0204 0.0366 0.0366 0.0513 0.0513 0.0548 0.0500 0.0500 0.0345 0.0345
0.0406
free energy = -0.543958614560E+02 energy without entropy= -0.529587099508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 83) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.5323532E-04 (-0.5745598E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9022993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3356
2.0796 1.3569 1.3569 1.2561 0.8098 0.7107 0.6679 0.6679 0.4911 0.4911
0.2918 0.2918 0.3828 0.3828 0.3517 0.3434 0.2791 0.2791 0.2311 0.2311
0.1556 0.1556 0.1014 0.0776 0.0776 0.0036 0.0248 0.0248 0.0021 0.0083
0.0153 0.0213 0.0634 0.0570 0.0570 0.0345 0.0345 0.0506 0.0506 0.0442
0.0442 0.0405
free energy = -0.543959146913E+02 energy without entropy= -0.529587448944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 84) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4807270E-04 (-0.5508587E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9021510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
2.0876 1.3574 1.3574 1.2447 0.8889 0.8889 0.6141 0.6141 0.3034 0.3034
0.5009 0.5009 0.3882 0.3882 0.2312 0.2312 0.3596 0.3350 0.2809 0.2809
0.1919 0.1919 0.1006 0.0043 0.0008 0.0287 0.0287 0.0088 0.0833 0.0741
0.0741 0.0160 0.0221 0.0631 0.0631 0.0544 0.0544 0.0343 0.0343 0.0434
0.0434 0.0465 0.0404
free energy = -0.543959627640E+02 energy without entropy= -0.529584619959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 85) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4617447E-04 (-0.5423856E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9020127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3420
2.0899 1.4299 1.4299 1.2847 0.8857 0.8857 0.3645 0.6543 0.6543 0.5223
0.5223 0.3184 0.3184 0.3892 0.3892 0.2807 0.2807 0.3369 0.3431 0.2753
0.2753 0.1448 0.0302 0.0302 0.0942 0.0942 0.0002 0.0849 0.0061 0.0094
0.0159 0.0204 0.0482 0.0482 0.0627 0.0627 0.0596 0.0553 0.0553 0.0339
0.0339 0.0403 0.0403 0.0475
free energy = -0.543960089385E+02 energy without entropy= -0.529582420206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 86) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4539877E-04 (-0.5268966E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9019392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.3797 1.3797 1.2052 0.8415 0.4098 0.6830 0.6830 0.5701 0.5701 0.5018
0.4389 0.2879 0.2879 0.3310 0.3310 0.2228 0.2228 0.1927 0.0291 0.0291
0.1115 0.1047 0.0011 0.0813 0.0813 0.0134 0.0171 0.0171 0.0223 0.0357
0.0357 0.0594 0.0541 0.0541 0.0453 0.0453 0.0522 0.0547 0.0389 0.0389
free energy = -0.543960543372E+02 energy without entropy= -0.529580216815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 87) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4274543E-04 (-0.5028144E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9019885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
1.3170 1.3170 1.2999 0.5799 0.8213 0.7059 0.7059 0.5512 0.5512 0.5065
0.5065 0.3423 0.3423 0.3665 0.3100 0.2487 0.2487 0.1926 0.1254 0.1084
0.0227 0.0227 0.0913 0.0015 0.0763 0.0763 0.0130 0.0147 0.0183 0.0221
0.0607 0.0607 0.0357 0.0357 0.0506 0.0506 0.0373 0.0373 0.0524 0.0466
0.0466
free energy = -0.543960970827E+02 energy without entropy= -0.529578309153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 88) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3844292E-04 (-0.4910773E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9018835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2871
1.2771 1.2771 1.2933 0.8065 0.7344 0.7344 0.3105 0.3105 0.5216 0.5216
0.4836 0.4836 0.3812 0.3584 0.3584 0.2960 0.2960 0.2791 0.1825 0.1215
0.1215 0.1069 0.0017 0.0252 0.0252 0.0798 0.0798 0.0136 0.0136 0.0167
0.0217 0.0377 0.0377 0.0537 0.0537 0.0585 0.0585 0.0565 0.0504 0.0378
0.0378 0.0416
free energy = -0.543961355256E+02 energy without entropy= -0.529576340492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 89) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3778557E-04 (-0.4719605E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9018311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
1.1992 1.1992 1.2560 0.5276 0.8875 0.8875 0.7064 0.5147 0.5147 0.5451
0.5451 0.3320 0.3320 0.3782 0.2496 0.2496 0.2925 0.2925 0.1686 0.1686
0.0560 0.1692 0.1086 0.0877 0.0001 0.0262 0.0262 0.0122 0.0155 0.0192
0.0192 0.0687 0.0687 0.0362 0.0362 0.0607 0.0607 0.0542 0.0542 0.0550
0.0431 0.0381 0.0381
free energy = -0.543961733112E+02 energy without entropy= -0.529574567014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 90) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3734217E-04 (-0.4536174E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9017607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
1.2519 1.1217 1.1217 0.9281 0.9281 0.4544 0.4544 0.6373 0.6153 0.6153
0.5279 0.5279 0.3246 0.3246 0.3616 0.3251 0.3417 0.2593 0.2593 0.1681
0.1350 0.1350 0.0319 0.0319 0.1095 0.0920 0.0020 0.0680 0.0680 0.0119
0.0170 0.0170 0.0213 0.0312 0.0312 0.0612 0.0612 0.0555 0.0491 0.0491
0.0421 0.0421 0.0365 0.0390
free energy = -0.543962106533E+02 energy without entropy= -0.529572755942E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 91) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3534042E-04 (-0.4362893E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9017180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2747
1.3864 1.3864 1.1184 0.6943 0.6943 0.6206 0.6206 0.5841 0.4758 0.4758
0.3944 0.3527 0.2750 0.1184 0.1840 0.1840 0.2115 0.1463 0.1463 0.1009
0.0002 0.0794 0.0794 0.0061 0.0121 0.0198 0.0198 0.0597 0.0597 0.0624
0.0444 0.0444 0.0535 0.0535 0.0532 0.0265 0.0305 0.0418 0.0366 0.0366
free energy = -0.543962459938E+02 energy without entropy= -0.529571030466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 92) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4380930E-04 (-0.4555634E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9021841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
1.3261 1.3261 1.1184 0.6862 0.6862 0.6955 0.6955 0.6881 0.4708 0.4708
0.3861 0.3458 0.2708 0.2359 0.2359 0.1141 0.1974 0.1974 0.1571 0.1571
0.1022 0.0742 0.0742 0.0001 0.0063 0.0268 0.0268 0.0169 0.0169 0.0583
0.0583 0.0623 0.0264 0.0390 0.0390 0.0358 0.0358 0.0484 0.0484 0.0559
0.0519
free energy = -0.543962898031E+02 energy without entropy= -0.529572703284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 93) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3787336E-04 (-0.4269268E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9017866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
1.3288 1.3288 1.1214 0.7762 0.7762 0.7224 0.5772 0.5772 0.4988 0.4988
0.3908 0.3861 0.3144 0.3144 0.0955 0.2189 0.2189 0.1862 0.1862 0.1113
0.1113 0.0912 0.0385 0.0385 0.0001 0.0718 0.0718 0.0112 0.0141 0.0241
0.0241 0.0559 0.0559 0.0269 0.0592 0.0592 0.0357 0.0357 0.0509 0.0509
0.0435 0.0435
free energy = -0.543963276764E+02 energy without entropy= -0.529569651054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 94) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3026965E-04 (-0.4041874E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
1.3147 1.3147 1.0478 0.7894 0.7894 0.7894 0.5694 0.5694 0.5082 0.5082
0.4845 0.2258 0.2258 0.3892 0.3892 0.3516 0.3516 0.2155 0.1454 0.1454
0.0197 0.1177 0.1003 0.1003 0.0007 0.0905 0.0099 0.0144 0.0240 0.0240
0.0269 0.0687 0.0687 0.0331 0.0331 0.0403 0.0403 0.0612 0.0612 0.0622
0.0478 0.0478 0.0516
free energy = -0.543963579461E+02 energy without entropy= -0.529567743752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 95) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2529210E-04 (-0.3807636E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3153
1.2833 1.2833 1.3767 1.3767 1.0282 0.7636 0.7636 0.6218 0.4433 0.4433
0.3886 0.3886 0.4323 0.3945 0.3945 0.3325 0.3325 0.3321 0.1942 0.0707
0.0707 0.1124 0.1124 0.1178 0.0055 0.0055 0.0948 0.0113 0.0113 0.0145
0.0204 0.0359 0.0359 0.0361 0.0361 0.0647 0.0647 0.0610 0.0610 0.0595
0.0446 0.0502 0.0502 0.0512
free energy = -0.543963832382E+02 energy without entropy= -0.529566787473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 96) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2669045E-04 (-0.3597816E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
1.0674 1.0674 1.2500 1.2500 0.8335 0.7341 0.6615 0.6615 0.4631 0.3493
0.3493 0.2846 0.2846 0.0842 0.1396 0.1396 0.1779 0.1779 0.0327 0.0327
0.1069 0.1069 0.0039 0.0016 0.0996 0.0124 0.0152 0.0229 0.0606 0.0606
0.0294 0.0372 0.0421 0.0421 0.0450 0.0688 0.0688 0.0647 0.0543 0.0588
free energy = -0.543964099286E+02 energy without entropy= -0.529565418490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 97) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2878431E-04 (-0.3465589E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9015455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2762
1.0718 1.0718 1.2670 1.2670 0.9121 0.6865 0.6632 0.6632 0.4078 0.3068
0.3068 0.3444 0.3215 0.2498 0.1993 0.1993 0.1290 0.1290 0.0482 0.0482
0.0348 0.1086 0.1086 0.0007 0.0056 0.0777 0.0777 0.0118 0.0157 0.0732
0.0655 0.0655 0.0231 0.0282 0.0366 0.0416 0.0416 0.0481 0.0481 0.0597
0.0580
free energy = -0.543964387129E+02 energy without entropy= -0.529563400139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 98) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1700609E-04 (-0.3371767E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
1.2685 1.2685 0.6881 0.6881 0.9282 0.9282 0.6577 0.6577 0.4583 0.4583
0.3769 0.3428 0.3428 0.2687 0.2687 0.0893 0.0893 0.2153 0.1036 0.1036
0.1374 0.0308 0.1133 0.1133 0.0994 0.0007 0.0152 0.0152 0.0121 0.0174
0.0743 0.0259 0.0696 0.0626 0.0626 0.0362 0.0414 0.0414 0.0484 0.0484
0.0580 0.0580
free energy = -0.543964557190E+02 energy without entropy= -0.529562095493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 99) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2532394E-04 (-0.3117103E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
1.3442 1.3442 0.9047 0.9047 1.0403 0.8713 0.6911 0.6911 0.5136 0.5136
0.4435 0.3735 0.3233 0.3233 0.2732 0.2732 0.1196 0.1196 0.1650 0.1650
0.1020 0.1020 0.0267 0.0983 0.0983 0.0007 0.0130 0.0130 0.0207 0.0207
0.0758 0.0758 0.0277 0.0328 0.0529 0.0529 0.0395 0.0653 0.0481 0.0528
0.0528 0.0594 0.0594
free energy = -0.543964810430E+02 energy without entropy= -0.529561323772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 100) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2389673E-04 (-0.2985194E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3019
1.3174 1.3174 0.9198 0.9198 1.0787 0.8129 0.7339 0.7339 0.6227 0.6227
0.4612 0.3846 0.3846 0.3317 0.3317 0.2856 0.2856 0.1341 0.1341 0.1679
0.0277 0.0998 0.0998 0.1151 0.1151 0.0728 0.0728 0.0005 0.0902 0.0126
0.0126 0.0132 0.0224 0.0224 0.0326 0.0626 0.0626 0.0654 0.0399 0.0510
0.0510 0.0460 0.0583 0.0583
free energy = -0.543965049397E+02 energy without entropy= -0.529560782302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 101) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2109748E-04 (-0.2811131E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.2526 0.9858 0.9858 0.7078 0.7078 0.6577 0.6577 0.6402 0.5234 0.4182
0.3749 0.3072 0.3072 0.2933 0.1080 0.1784 0.1784 0.0758 0.0758 0.1284
0.1037 0.1037 0.1175 0.0966 0.0869 0.0000 0.0119 0.0152 0.0152 0.0160
0.0253 0.0326 0.0729 0.0461 0.0461 0.0663 0.0500 0.0563 0.0563 0.0597
free energy = -0.543965260372E+02 energy without entropy= -0.529560195679E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 102) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2547345E-04 (-0.2680133E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2721
1.6200 0.9683 0.9683 0.7440 0.7440 0.5825 0.5825 0.6319 0.6057 0.3980
0.3980 0.3282 0.3282 0.3454 0.1250 0.1921 0.1821 0.0705 0.0705 0.1378
0.1033 0.1033 0.1120 0.1120 0.0920 0.0002 0.0179 0.0179 0.0126 0.0145
0.0276 0.0276 0.0696 0.0696 0.0340 0.0635 0.0474 0.0474 0.0566 0.0566
0.0486
free energy = -0.543965515106E+02 energy without entropy= -0.529563007540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 103) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1451222E-04 (-0.2568665E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
1.6207 1.1312 1.0571 0.7232 0.7232 0.5517 0.5517 0.6457 0.6127 0.1858
0.4181 0.4181 0.4215 0.3169 0.3169 0.3530 0.1791 0.1791 0.0589 0.0589
0.1360 0.1003 0.1003 0.1121 0.1121 0.0919 0.0000 0.0124 0.0145 0.0176
0.0176 0.0270 0.0270 0.0340 0.0695 0.0695 0.0476 0.0476 0.0626 0.0486
0.0563 0.0563
free energy = -0.543965660229E+02 energy without entropy= -0.529559039401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 104) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1762272E-04 (-0.2363541E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2940
1.7287 1.0921 1.0921 0.8363 0.8363 0.7098 0.7098 0.5547 0.5547 0.6019
0.2251 0.3807 0.3807 0.3893 0.3068 0.3068 0.2004 0.2004 0.1719 0.1108
0.1108 0.1250 0.1250 0.1071 0.0918 0.0918 0.0005 0.0079 0.0117 0.0117
0.0140 0.0223 0.0223 0.0334 0.0426 0.0426 0.0717 0.0478 0.0478 0.0625
0.0561 0.0561 0.0503
free energy = -0.543965836456E+02 energy without entropy= -0.529557767602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 105) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1602091E-04 (-0.2220150E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9014175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
1.7195 1.1791 1.1791 0.8128 0.8128 0.8469 0.8469 0.6108 0.3378 0.4472
0.4472 0.3824 0.3824 0.3882 0.3882 0.3132 0.2509 0.2209 0.2209 0.1763
0.1303 0.1303 0.1380 0.1380 0.1074 0.0938 0.0004 0.0118 0.0118 0.0126
0.0150 0.0211 0.0211 0.0716 0.0295 0.0593 0.0593 0.0385 0.0458 0.0458
0.0436 0.0617 0.0563 0.0579
free energy = -0.543965996665E+02 energy without entropy= -0.529557719258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 106) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1455142E-04 (-0.2080214E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2667
1.2277 1.2277 0.9348 0.9348 0.7569 0.7569 0.5557 0.5557 0.3920 0.3920
0.1977 0.1977 0.2012 0.2012 0.2627 0.2627 0.2483 0.1790 0.1790 0.0443
0.1157 0.0908 0.0908 0.0001 0.0399 0.0399 0.0152 0.0152 0.0126 0.0174
0.0174 0.0313 0.0359 0.0655 0.0655 0.0547 0.0578 0.0669 0.0645 0.0616
free energy = -0.543966142179E+02 energy without entropy= -0.529557023108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 107) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2882903E-04 (-0.2705704E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
1.2052 1.2052 0.9507 0.8614 0.8614 0.7323 0.5663 0.5663 0.4480 0.3574
0.1919 0.1919 0.3098 0.2766 0.2766 0.1585 0.1585 0.0814 0.1740 0.1462
0.1462 0.1284 0.0911 0.0002 0.0141 0.0141 0.0116 0.0127 0.0166 0.0273
0.0273 0.0371 0.0416 0.0801 0.0693 0.0693 0.0550 0.0596 0.0596 0.0649
0.0611
free energy = -0.543966430469E+02 energy without entropy= -0.529559257970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 108) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1309746E-05 (-0.2327717E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
1.2237 0.9546 0.7971 0.7971 0.7501 0.7501 0.7057 0.7057 0.3325 0.4789
0.3398 0.2752 0.2752 0.2836 0.1413 0.1413 0.1736 0.0726 0.0726 0.1412
0.1412 0.1351 0.0264 0.0961 0.0961 0.0001 0.0242 0.0242 0.0125 0.0129
0.0177 0.0445 0.0445 0.0297 0.0725 0.0725 0.0646 0.0646 0.0648 0.0495
0.0526 0.0570
free energy = -0.543966417372E+02 energy without entropy= -0.529557098161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 109) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1028517E-04 (-0.2037501E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.6378 1.2589 1.0541 0.8347 0.8347 0.6135 0.6135 0.6000 0.4584 0.4584
0.2172 0.2172 0.2764 0.2764 0.3202 0.3202 0.2711 0.1756 0.1609 0.1407
0.0745 0.0745 0.1138 0.0125 0.0003 0.0312 0.0312 0.0123 0.0123 0.0159
0.0236 0.0236 0.0727 0.0727 0.0809 0.0521 0.0521 0.0675 0.0675 0.0606
0.0606 0.0541 0.0541
free energy = -0.543966520224E+02 energy without entropy= -0.529556146185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 110) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1193328E-04 (-0.1852749E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9012908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
1.7708 1.2938 1.0590 0.8388 0.8388 0.5982 0.5982 0.5940 0.4956 0.4956
0.2602 0.2602 0.2719 0.2719 0.3552 0.3225 0.3225 0.2254 0.1452 0.1452
0.1298 0.0846 0.0846 0.0253 0.0864 0.0797 0.0797 0.0003 0.0282 0.0282
0.0128 0.0128 0.0158 0.0234 0.0234 0.0341 0.0668 0.0668 0.0631 0.0631
0.0456 0.0520 0.0520 0.0545
free energy = -0.543966639556E+02 energy without entropy= -0.529554819525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 111) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1235344E-04 (-0.1658444E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9011425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2790
1.9931 1.0720 1.0720 0.8163 0.8163 0.7285 0.7285 0.5111 0.3334 0.3334
0.3809 0.1400 0.1400 0.2447 0.2447 0.1930 0.1930 0.1462 0.0388 0.1091
0.1091 0.0933 0.0933 0.0008 0.0067 0.0123 0.0123 0.0172 0.0172 0.0284
0.0284 0.0318 0.0360 0.0748 0.0645 0.0645 0.0697 0.0610 0.0518 0.0537
free energy = -0.543966763091E+02 energy without entropy= -0.529554678696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 112) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2032379E-04 (-0.1578820E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9018408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
1.9496 1.2439 0.9892 0.8161 0.8161 0.7294 0.7294 0.4991 0.3305 0.3305
0.3780 0.3183 0.1414 0.1414 0.2399 0.1879 0.1879 0.1696 0.1214 0.1214
0.0341 0.1012 0.1012 0.0764 0.0707 0.0641 0.0641 0.0006 0.0048 0.0598
0.0550 0.0519 0.0127 0.0127 0.0179 0.0179 0.0282 0.0282 0.0384 0.0384
0.0363
free energy = -0.543966966329E+02 energy without entropy= -0.529552123335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 113) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3779639E-05 (-0.1438270E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9010154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
2.0346 1.3426 1.0159 0.7707 0.7707 0.7352 0.7352 0.4910 0.3655 0.3655
0.2135 0.3753 0.3312 0.2037 0.2037 0.2353 0.2289 0.1407 0.1407 0.0617
0.0535 0.0987 0.0987 0.0790 0.0002 0.0032 0.0688 0.0644 0.0644 0.0623
0.0599 0.0128 0.0128 0.0179 0.0179 0.0279 0.0279 0.0524 0.0445 0.0396
0.0396 0.0372
free energy = -0.543966928532E+02 energy without entropy= -0.529555080018E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 114) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2080766E-04 (-0.1250286E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
1.8106 1.2750 1.0127 0.7761 0.7761 0.6887 0.6887 0.3970 0.3970 0.4828
0.3711 0.3711 0.3756 0.3429 0.3429 0.2331 0.2117 0.0952 0.0952 0.0334
0.1322 0.1322 0.1049 0.0880 0.0880 0.0015 0.0017 0.0248 0.0248 0.0126
0.0144 0.0194 0.0194 0.0250 0.0668 0.0668 0.0685 0.0381 0.0381 0.0492
0.0524 0.0620 0.0591
free energy = -0.543967136609E+02 energy without entropy= -0.529554938709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 115) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1299276E-04 (-0.1138524E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9013479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
2.0908 1.2557 1.0146 0.9020 0.9020 0.8288 0.8288 0.6981 0.6981 0.3010
0.4998 0.3703 0.3390 0.3390 0.2475 0.2475 0.2219 0.2040 0.0867 0.0421
0.1298 0.1298 0.1066 0.0934 0.0934 0.0009 0.0256 0.0256 0.0684 0.0684
0.0671 0.0586 0.0586 0.0061 0.0129 0.0129 0.0119 0.0258 0.0258 0.0590
0.0555 0.0536 0.0376 0.0376
free energy = -0.543967266536E+02 energy without entropy= -0.529554453764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 116) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1119391E-04 (-0.1068171E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9012599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2981
1.7118 1.2559 1.2559 0.8820 0.8820 0.9317 0.7790 0.6697 0.3209 0.4197
0.3333 0.2934 0.2396 0.2396 0.1993 0.1024 0.1024 0.1546 0.1246 0.1246
0.1010 0.1010 0.0208 0.0208 0.0920 0.0023 0.0745 0.0635 0.0635 0.0577
0.0540 0.0540 0.0125 0.0142 0.0183 0.0198 0.0283 0.0283 0.0382 0.0382
free energy = -0.543967378476E+02 energy without entropy= -0.529553693715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 117) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6138680E-06 (-0.1336283E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9015965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
1.7117 1.2973 1.2973 0.8977 0.8011 0.8011 0.6984 0.6984 0.3918 0.4127
0.3441 0.3441 0.2586 0.2586 0.2069 0.2069 0.1034 0.1034 0.1546 0.1178
0.0989 0.0989 0.0215 0.0215 0.0863 0.0863 0.0024 0.0630 0.0630 0.0582
0.0582 0.0578 0.0578 0.0125 0.0144 0.0186 0.0194 0.0280 0.0280 0.0368
0.0415
free energy = -0.543967384614E+02 energy without entropy= -0.529554774707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 118) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4010916E-04 (-0.1220001E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9017283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3017
1.7140 1.2634 1.2634 0.9280 0.9280 0.8719 0.7281 0.7281 0.3068 0.4351
0.4351 0.3811 0.3343 0.2590 0.2247 0.2082 0.2082 0.1249 0.1249 0.1313
0.1041 0.1041 0.0959 0.0959 0.0179 0.0179 0.0851 0.0028 0.0126 0.0138
0.0183 0.0183 0.0283 0.0283 0.0378 0.0392 0.0689 0.0550 0.0550 0.0613
0.0571 0.0560
free energy = -0.543967785706E+02 energy without entropy= -0.529555577238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 119) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2344786E-04 (-0.1070150E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9016995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
1.8594 1.1910 1.1910 1.1810 0.8725 0.8725 0.8632 0.7416 0.7416 0.4763
0.4763 0.1840 0.3700 0.3352 0.1430 0.1430 0.2461 0.2248 0.2059 0.2059
0.1020 0.1020 0.1039 0.1039 0.0227 0.0227 0.0020 0.0848 0.0122 0.0140
0.0196 0.0196 0.0285 0.0285 0.0714 0.0370 0.0416 0.0596 0.0596 0.0529
0.0529 0.0561 0.0561
free energy = -0.543968020184E+02 energy without entropy= -0.529554959641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 120) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8408723E-05 (-0.1293932E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9015096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
1.8275 1.3095 1.3095 1.1344 1.1344 1.1332 0.8657 0.7521 0.7521 0.4559
0.4559 0.3710 0.3467 0.3279 0.1362 0.1362 0.2363 0.2036 0.2036 0.1617
0.1617 0.1607 0.0984 0.0984 0.0152 0.0007 0.0775 0.0174 0.0174 0.0132
0.0132 0.0195 0.0313 0.0313 0.0349 0.0396 0.0396 0.0613 0.0613 0.0563
0.0563 0.0596 0.0552 0.0552
free energy = -0.543967936097E+02 energy without entropy= -0.529555032994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 121) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3240890E-04 (-0.8728180E-05)
number of electron 87.9999975 magnetization
augmentation part 1.9014548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3058
2.2057 1.5364 1.0460 1.0460 0.9126 0.6817 0.6817 0.4596 0.3797 0.3797
0.1879 0.1879 0.3314 0.2304 0.2304 0.2497 0.2246 0.2090 0.1181 0.1181
0.0053 0.0053 0.0693 0.0693 0.0836 0.0120 0.0205 0.0205 0.0163 0.0163
0.0699 0.0280 0.0592 0.0592 0.0554 0.0554 0.0354 0.0412 0.0412 0.0533
free energy = -0.543967612008E+02 energy without entropy= -0.529554594718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 122) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4691737E-04 (-0.1088537E-04)
number of electron 87.9999975 magnetization
augmentation part 1.9019639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
2.2158 1.5638 1.0806 1.0806 0.9189 0.6837 0.6837 0.5928 0.1859 0.1859
0.4115 0.3371 0.3371 0.2404 0.2404 0.2335 0.2335 0.2092 0.1161 0.1161
0.0979 0.0054 0.0054 0.0889 0.0625 0.0625 0.0119 0.0194 0.0194 0.0158
0.0166 0.0731 0.0289 0.0370 0.0386 0.0483 0.0483 0.0662 0.0603 0.0552
0.0543
free energy = -0.543968081182E+02 energy without entropy= -0.529554790049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 123) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.3677513E-05 (-0.9945062E-05)
number of electron 87.9999975 magnetization
augmentation part 1.9019639 magnetization
free energy = -0.543968044407E+02 energy without entropy= -0.529554278348E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -96.9915 2 -94.4774 3 -62.6552 4 -62.0373 5 -62.8417
6 -62.0092 7 -61.9252 8 -61.9448 9 -61.9890 10 -60.1942
11 -79.9319 12 -79.9741 13 -79.7838 14 -79.8958 15 -43.3233
16 -41.7334 17 -41.4149 18 -41.3957 19 -42.5244 20 -41.6306
21 -41.5196 22 -43.1718 23 -42.4245 24 -41.6873 25 -43.3164
26 -43.0369 27 -47.5705 28 -41.5591 29 -41.3643 30 -41.5924
31 -41.4327 32 -41.4206 33 -41.3929 34 -41.5015 35 -41.5128
36 -47.1035 37 -47.4698 38 -43.2387
E-fermi : -5.7143 XC(G=0): -2.0990 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6028 2.00000
2 -20.5919 2.00000
3 -20.5772 2.00000
4 -20.5404 2.00000
5 -17.2451 2.00000
6 -16.2911 2.00000
7 -16.2783 2.00000
8 -16.2442 2.00000
9 -16.1821 2.00000
10 -16.0886 2.00000
11 -15.2817 2.00000
12 -14.6557 2.00000
13 -14.1888 2.00000
14 -12.6396 2.00000
15 -10.7759 2.00000
16 -9.2952 2.00000
17 -8.0219 2.00000
18 -7.9915 2.00000
19 -7.9877 2.00000
20 -7.9865 2.00000
21 -7.9794 2.00000
22 -6.0323 2.04706
23 -5.9782 2.06849
24 -5.9541 2.07071
25 -5.9027 2.03598
26 -5.8392 1.86153
27 -5.8118 1.72648
28 -5.8103 1.71797
29 -5.8027 1.67330
30 -5.7994 1.65287
31 -5.7948 1.62386
32 -5.7909 1.59825
33 -5.7870 1.57216
34 -5.7746 1.48571
35 -5.7694 1.44707
36 -5.7675 1.43274
37 -5.7637 1.40410
38 -5.7584 1.36352
39 -5.7560 1.34464
40 -5.7473 1.27465
41 -5.7424 1.23489
42 -5.7267 1.10461
43 -5.7222 1.06681
44 -5.7192 1.04170
45 -5.7055 0.92519
46 -5.7034 0.90813
47 -5.6861 0.76354
48 -5.6814 0.72532
49 -5.6775 0.69394
50 -5.6703 0.63751
51 -5.6657 0.60158
52 -5.6615 0.57019
53 -5.6575 0.54016
54 -5.6482 0.47269
55 -5.6457 0.45569
56 -5.6408 0.42187
57 -5.6352 0.38488
58 -5.6326 0.36855
59 -5.6229 0.30851
60 -5.6161 0.26969
61 -5.6154 0.26560
62 -5.6093 0.23271
63 -5.6077 0.22467
64 -5.5999 0.18603
65 -5.5884 0.13438
66 -5.5683 0.06008
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.974 27.877 0.000 0.000 0.000 0.000 0.000 0.000
27.877 38.912 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.396 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.395 0.001 -0.000 8.203
0.000 0.001 8.205 0.001 0.001 15.321 0.001 0.002
0.000 0.001 0.001 8.206 -0.000 0.001 15.323 -0.001
0.000 0.000 0.001 -0.000 8.203 0.002 -0.001 15.318
total augmentation occupancy for first ion, spin component: 1
1.521 0.187 -0.023 0.004 0.015 0.004 0.002 -0.002
0.187 0.024 0.009 -0.011 -0.008 0.001 -0.000 -0.001
-0.023 0.009 0.468 -0.019 -0.031 0.027 -0.001 -0.001
0.004 -0.011 -0.019 0.434 0.015 -0.001 0.026 -0.000
0.015 -0.008 -0.031 0.015 0.526 -0.001 -0.000 0.031
0.004 0.001 0.027 -0.001 -0.001 0.002 0.000 -0.000
0.002 -0.000 -0.001 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.76527 -259.49694 -95.00323 -99.51313 -56.29754 -65.93977
Hartree 738.26444 732.01157 795.03674 -62.78690 -23.94207 -56.17397
E(xc) -295.93290 -296.06208 -295.40594 -0.49926 -0.13385 0.11893
Local -1379.16906 -1339.99606 -1578.66961 165.21581 83.10602 117.17580
n-local -19.30653 -14.82157 -19.57284 4.25885 -0.22460 -4.15860
augment 11.54836 11.44159 11.32282 -0.07059 0.13830 0.22629
Kinetic 1160.04852 1146.98076 1163.33245 -5.49878 -2.02562 9.09788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4061332 -14.0364343 -13.0533128 1.1059880 0.6206353 0.3465718
in kB -4.6628647 -4.5432034 -4.2249943 0.3579776 0.2008824 0.1121757
external PRESSURE = -4.4770208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.198E+01 -.396E+00 0.832E+01 -.208E+01 0.260E+00 -.849E+01 -.944E-03 0.184E+00 0.256E+00 0.965E-01 0.267E-02 0.951E-02
-.172E+02 -.186E+02 0.750E+02 0.155E+02 0.167E+02 -.698E+02 0.168E+01 0.186E+01 -.435E+01 -.114E+00 0.140E-01 -.658E-01
-.737E+01 0.284E+02 0.153E+01 0.786E+01 -.310E+02 -.139E+01 -.771E+00 0.296E+01 -.187E+00 0.121E+00 0.387E-01 0.154E-01
0.178E+02 -.175E+02 0.114E+02 -.279E+02 0.305E+02 -.172E+02 0.102E+02 -.131E+02 0.586E+01 -.216E-01 -.324E-02 -.335E-01
-.189E+01 -.507E+01 0.857E+01 0.158E+01 0.509E+01 -.880E+01 0.393E+00 0.261E-01 0.441E+00 0.599E-01 -.507E-01 -.330E-01
0.142E+02 0.546E+00 0.150E+02 -.206E+02 -.957E+00 -.304E+02 0.649E+01 0.468E+00 0.158E+02 0.818E-01 -.103E+00 0.103E+00
0.146E+02 -.179E+02 0.187E+02 -.258E+02 0.270E+02 -.286E+02 0.112E+02 -.899E+01 0.977E+01 -.612E-01 -.180E-02 0.123E-01
0.398E+01 0.470E+01 0.268E+02 -.337E+01 -.966E+01 -.428E+02 -.626E+00 0.506E+01 0.164E+02 -.706E-02 -.296E-01 -.549E-01
-.202E+02 0.609E+01 -.711E+00 0.354E+02 -.881E+01 -.825E+01 -.151E+02 0.273E+01 0.895E+01 -.685E-02 0.285E-02 -.148E-01
0.219E+02 0.220E+02 -.555E+02 -.235E+02 -.240E+02 0.608E+02 0.204E+01 0.225E+01 -.589E+01 -.149E+00 -.155E-01 0.918E-02
-.170E+02 -.348E+01 0.102E+02 0.179E+02 0.281E+01 -.102E+02 -.101E+01 0.791E+00 0.500E-01 -.137E+00 -.177E-02 0.503E-01
-.774E+01 0.297E+02 -.136E+02 0.817E+01 -.301E+02 0.136E+02 -.393E+00 0.565E+00 -.146E-01 -.823E-01 0.286E-01 -.198E-01
0.417E+01 -.384E+01 0.105E+01 -.539E+01 0.459E+01 0.123E+00 0.127E+01 -.829E+00 -.138E+01 0.759E-01 -.907E-02 -.695E-02
0.721E+00 -.165E+02 -.177E+02 -.883E+00 0.166E+02 0.173E+02 0.103E+00 0.358E-01 0.497E+00 0.900E-01 -.224E-01 -.254E-01
0.318E+02 -.459E+01 -.215E+02 -.363E+02 0.540E+01 0.242E+02 0.443E+01 -.825E+00 -.264E+01 0.216E-01 -.101E-02 -.135E-01
-.151E+01 -.251E+01 -.766E+00 0.147E+01 0.242E+01 0.794E+00 0.436E-02 0.228E-01 -.391E-02 0.583E-02 -.228E-02 -.381E-02
0.179E+01 0.227E+01 -.533E+00 -.187E+01 -.230E+01 0.539E+00 0.713E-02 0.745E-02 0.233E-01 0.245E-01 0.652E-02 -.342E-02
0.208E+01 -.105E+01 -.283E+01 -.212E+01 0.946E+00 0.272E+01 0.199E-01 -.562E-02 -.290E-01 0.329E-01 0.177E-01 0.269E-01
0.118E+02 -.159E+02 -.106E+01 -.125E+02 0.169E+02 0.129E+01 0.170E+01 -.282E+01 -.527E+00 0.538E-01 -.274E-01 -.170E-02
0.445E+00 -.575E+01 -.417E+01 -.334E+00 0.556E+01 0.399E+01 -.972E-01 0.911E-01 -.827E-01 -.894E-02 -.737E-02 -.284E-02
-.118E+01 -.410E+01 -.246E+01 0.120E+01 0.406E+01 0.247E+01 -.255E-01 0.954E-02 -.174E-01 -.156E-01 -.384E-02 -.148E-02
0.275E+01 -.111E+02 -.350E+02 -.289E+01 0.125E+02 0.395E+02 0.139E+00 -.151E+01 -.491E+01 -.560E-02 0.159E-01 0.751E-01
-.494E+01 0.187E+01 0.423E+01 0.556E+01 -.279E+01 -.443E+01 -.160E+01 0.235E+01 0.474E+00 0.362E-01 -.464E-01 0.938E-02
0.660E+01 0.195E+01 -.134E+01 -.639E+01 -.192E+01 0.132E+01 -.313E-01 -.105E-01 -.194E-01 0.276E-01 0.904E-02 0.448E-02
-.245E+02 0.190E+02 -.215E+02 0.280E+02 -.218E+02 0.246E+02 -.332E+01 0.285E+01 -.306E+01 -.214E-01 0.259E-02 -.116E-03
-.130E+02 -.113E+01 -.363E+02 0.148E+02 0.123E+01 0.405E+02 -.195E+01 -.117E-01 -.467E+01 0.105E-01 -.178E-01 -.659E-02
0.138E+02 0.346E+01 0.125E+02 -.151E+02 -.362E+01 -.132E+02 0.333E+01 0.626E+00 0.124E+01 -.861E-02 -.374E-02 0.391E-02
0.102E+01 -.109E+00 0.208E+01 -.986E+00 0.567E-01 -.204E+01 -.418E-03 -.225E-02 0.762E-02 -.167E-01 0.835E-03 0.293E-03
0.164E+01 -.493E+00 0.194E+01 -.160E+01 0.511E+00 -.192E+01 0.756E-03 0.126E-01 0.138E-01 -.278E-01 0.211E-03 -.141E-02
-.127E+01 -.291E+01 -.189E+01 0.119E+01 0.265E+01 0.177E+01 0.130E-01 -.139E-01 -.508E-01 -.172E-01 0.786E-02 0.795E-02
0.295E+01 0.155E-01 -.738E+00 -.286E+01 0.279E-01 0.706E+00 0.338E-01 0.163E-01 -.153E-01 -.113E-02 0.447E-02 0.136E-01
-.365E+01 -.353E+00 0.293E+01 0.351E+01 0.292E+00 -.281E+01 -.216E-01 -.367E-02 0.150E-01 0.543E-01 -.130E-01 0.134E-01
-.286E+00 0.354E+00 0.339E+01 0.322E+00 -.375E+00 -.332E+01 -.804E-02 0.978E-02 0.270E-01 0.585E-02 0.112E-01 -.268E-01
0.160E+01 -.267E+01 -.944E+00 -.161E+01 0.267E+01 0.950E+00 -.974E-03 -.392E-02 -.936E-02 0.782E-02 -.646E-02 -.672E-02
-.201E+01 -.434E+01 0.240E+01 0.191E+01 0.435E+01 -.245E+01 -.753E-02 -.643E-02 -.553E-01 0.150E-01 -.578E-02 0.368E-02
-.459E+01 -.403E+01 -.176E+02 0.471E+01 0.405E+01 0.195E+02 -.180E+00 -.315E+00 -.260E+01 -.862E-02 -.443E-02 0.114E-02
-.199E+02 -.337E+01 0.133E+02 0.210E+02 0.339E+01 -.142E+02 -.308E+01 -.289E+00 0.131E+01 -.103E-01 -.455E-02 0.474E-02
-.213E+02 0.294E+02 -.121E+02 0.243E+02 -.332E+02 0.138E+02 -.299E+01 0.387E+01 -.178E+01 -.964E-02 0.102E-01 -.129E-01
-----------------------------------------------------------------------------------------------
-.119E+02 0.213E+01 -.289E+02 0.533E-13 -.355E-13 0.320E-13 0.118E+02 -.192E+01 0.288E+02 0.901E-01 -.208E+00 0.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 -0.001094 0.050605 0.093118
20.43375 2.97222 6.67977 -0.122488 -0.025524 0.755528
8.59660 2.22313 10.72431 -0.167919 0.441993 -0.025437
21.91920 7.82822 1.23207 0.080667 -0.082567 0.039007
2.94207 15.23376 7.62520 0.139948 -0.002156 0.175009
3.32359 11.99716 10.47321 0.151262 -0.046065 0.427796
15.07099 11.72055 9.26990 -0.111932 0.036014 -0.118963
0.66215 9.89811 5.66410 -0.030850 0.067622 0.352184
11.64764 4.83714 3.10424 0.043409 0.015207 -0.024420
19.91107 2.48283 8.30215 0.276958 0.296029 -0.634690
16.82207 5.06703 12.29595 -0.236826 0.122828 0.133140
14.79894 2.45290 0.44447 -0.048999 0.231761 -0.049450
8.71564 8.04348 13.01690 0.122596 -0.093657 -0.223319
8.16853 10.35680 17.11733 0.029864 0.043047 0.028919
10.68160 5.01730 3.68527 -0.030594 -0.014787 -0.014270
10.01855 13.94645 1.05902 -0.036189 -0.068987 0.020440
6.07956 3.79907 2.13947 -0.046532 -0.014728 0.026007
3.70810 2.97730 10.86515 0.013846 -0.091709 -0.120099
7.79962 4.73943 10.76983 1.060684 -1.802471 -0.293572
14.35972 5.79335 14.65199 0.004857 -0.099502 -0.258683
16.71054 9.51479 14.69215 -0.024990 -0.031026 -0.010958
0.63207 10.23760 6.76291 -0.011103 -0.090015 -0.328774
8.25139 3.98170 10.64410 -0.952653 1.384690 0.284745
5.06109 7.64555 13.60846 0.204346 0.020015 -0.038224
15.77701 11.11474 9.92128 0.142397 0.005463 0.047791
3.77046 12.00438 11.54322 -0.197646 0.062671 -0.493976
11.85863 7.17057 11.74496 1.998312 0.453867 0.529167
15.08124 15.08245 6.75035 0.019513 -0.053788 0.048081
17.90886 8.91288 6.54146 0.012322 0.031329 0.026349
-0.56955 6.28301 8.96959 -0.094389 -0.267141 -0.156117
0.30131 9.56908 12.01310 0.123510 0.064169 -0.033763
6.70930 13.76676 8.45816 -0.107029 -0.077346 0.149079
2.30839 2.13436 3.52821 0.033439 0.000021 0.066840
2.26454 12.67225 0.63647 -0.004813 -0.009081 -0.010154
8.29464 11.22790 10.65035 -0.100484 0.000361 -0.103191
12.34601 7.33553 12.67380 -0.067854 -0.300979 -0.679703
12.83146 7.30547 11.66181 -1.978340 -0.273141 0.492394
0.57758 6.97526 1.62396 -0.085206 0.116976 -0.077832
-----------------------------------------------------------------------------------
total drift: 0.027681 0.000514 -0.004344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3968044407 eV
energy without entropy= -52.9554278348 energy(sigma->0) = -53.91634557
d Force = 0.3627556E-01[-0.370E-02, 0.763E-01] d Energy = 0.3384924E-01 0.243E-02
d Force = 0.3152401E+00[ 0.638E+00,-0.710E-02] d Ewald = 0.3048368E+00 0.104E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.940E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.5686
eigenvalue spectrum of G is204.0038132.9058132.9058 19.3467 19.3467 10.4755 10.4755 5.0373 5.0373 4.1739
1.9781 1.4541 0.8630 0.3124 0.2127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.6533505E-01 (-0.2097029E+01)
number of electron 88.0000069 magnetization
augmentation part 1.8815400 magnetization
free energy = -0.544621431728E+02 energy without entropy= -0.530277084655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5147047E+01 (-0.1097271E+01)
number of electron 88.0000083 magnetization
augmentation part 1.7867529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0367
0.0367
free energy = -0.596091905212E+02 energy without entropy= -0.591435310668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3716947E+01 (-0.4218318E+00)
number of electron 88.0000085 magnetization
augmentation part 2.3335348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0384
0.0458 0.0310
free energy = -0.558922435299E+02 energy without entropy= -0.550833780017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7347332E+00 (-0.4518474E+00)
number of electron 88.0000046 magnetization
augmentation part 1.7966631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0460
0.0882 0.0249 0.0249
free energy = -0.551575103187E+02 energy without entropy= -0.539957816178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6057984E+00 (-0.3170825E+00)
number of electron 88.0000091 magnetization
augmentation part 2.3901595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0430
0.0933 0.0369 0.0209 0.0209
free energy = -0.545517119451E+02 energy without entropy= -0.536364850222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5608000E-01 (-0.1877225E+00)
number of electron 88.0000053 magnetization
augmentation part 1.3603431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0624
0.1823 0.0639 0.0307 0.0175 0.0175
free energy = -0.546077919496E+02 energy without entropy= -0.531552295412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3421252E-01 (-0.1816926E+00)
number of electron 88.0000063 magnetization
augmentation part 2.2713291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0681
0.2387 0.0681 0.0416 0.0263 0.0171 0.0171
free energy = -0.546420044672E+02 energy without entropy= -0.534610731529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9010566E-01 (-0.1095757E+00)
number of electron 88.0000076 magnetization
augmentation part 1.9518190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0684
0.2625 0.0850 0.0520 0.0299 0.0168 0.0168 0.0157
free energy = -0.545518988074E+02 energy without entropy= -0.532215791101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3181709E-01 (-0.8019631E-01)
number of electron 88.0000065 magnetization
augmentation part 1.8282598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0830
0.3392 0.1511 0.0626 0.0370 0.0259 0.0173 0.0173 0.0132
free energy = -0.545200817163E+02 energy without entropy= -0.531042805167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7129918E-01 (-0.1038138E+00)
number of electron 88.0000081 magnetization
augmentation part 2.2215884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0917
0.3868 0.2215 0.0617 0.0491 0.0340 0.0243 0.0172 0.0172 0.0132
free energy = -0.545913809000E+02 energy without entropy= -0.534885109264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9661050E-01 (-0.5643117E-01)
number of electron 88.0000068 magnetization
augmentation part 1.9430101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0944
0.3710 0.2920 0.0812 0.0573 0.0411 0.0306 0.0234 0.0172 0.0172 0.0132
free energy = -0.544947704004E+02 energy without entropy= -0.532235798924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4543926E-01 (-0.4077494E-01)
number of electron 88.0000073 magnetization
augmentation part 2.0297737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1041
0.3760 0.3760 0.1369 0.0587 0.0587 0.0370 0.0309 0.0234 0.0172 0.0172
0.0132
free energy = -0.544493311374E+02 energy without entropy= -0.530758836302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 13) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4357820E-01 (-0.3624748E-01)
number of electron 88.0000070 magnetization
augmentation part 2.0100811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1267
0.5162 0.5162 0.1828 0.0649 0.0649 0.0376 0.0376 0.0289 0.0235 0.0172
0.0172 0.0132
free energy = -0.544929093390E+02 energy without entropy= -0.531281646068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5935981E-03 (-0.4020655E-01)
number of electron 88.0000070 magnetization
augmentation part 1.8967928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1351
0.6023 0.6023 0.1924 0.0751 0.0615 0.0549 0.0344 0.0344 0.0278 0.0236
0.0172 0.0172 0.0132
free energy = -0.544923157409E+02 energy without entropy= -0.531508480990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4322374E-01 (-0.2058982E-01)
number of electron 88.0000068 magnetization
augmentation part 1.9600447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1423
0.6594 0.6594 0.1903 0.1357 0.0670 0.0670 0.0463 0.0132 0.0172 0.0172
0.0346 0.0346 0.0237 0.0269
free energy = -0.544490919995E+02 energy without entropy= -0.530319397033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1440467E-01 (-0.1356709E-01)
number of electron 88.0000069 magnetization
augmentation part 1.9059422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1529
0.7177 0.7177 0.2591 0.1963 0.0702 0.0702 0.0532 0.0429 0.0132 0.0172
0.0172 0.0342 0.0342 0.0237 0.0269
free energy = -0.544634966656E+02 energy without entropy= -0.530670750942E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1068959E-02 (-0.1136499E-01)
number of electron 88.0000069 magnetization
augmentation part 1.9412580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1594
0.9389 0.5892 0.3393 0.2011 0.0822 0.0822 0.0571 0.0538 0.0132 0.0172
0.0172 0.0399 0.0342 0.0342 0.0237 0.0268
free energy = -0.544624277066E+02 energy without entropy= -0.530685073611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 18) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4709624E-02 (-0.4463929E-02)
number of electron 88.0000069 magnetization
augmentation part 1.9248526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1629
1.0348 0.5515 0.3657 0.2162 0.1452 0.0802 0.0641 0.0574 0.0502 0.0132
0.0172 0.0172 0.0385 0.0342 0.0342 0.0237 0.0268
free energy = -0.544577180826E+02 energy without entropy= -0.530325931141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 19) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2127119E-02 (-0.2025558E-02)
number of electron 88.0000068 magnetization
augmentation part 1.9030332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1727
1.0816 0.6061 0.3589 0.3589 0.1898 0.0821 0.0721 0.0560 0.0560 0.0132
0.0172 0.0172 0.0425 0.0385 0.0341 0.0341 0.0237 0.0268
free energy = -0.544598452011E+02 energy without entropy= -0.530529512614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1877364E-03 (-0.2728316E-02)
number of electron 88.0000069 magnetization
augmentation part 1.9144635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
1.1229 0.8354 0.4138 0.4138 0.1943 0.0923 0.0780 0.0657 0.0597 0.0513
0.0132 0.0172 0.0172 0.0237 0.0268 0.0401 0.0341 0.0341 0.0363
free energy = -0.544596574647E+02 energy without entropy= -0.530395140272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9341391E-03 (-0.2317908E-02)
number of electron 88.0000069 magnetization
augmentation part 1.9151309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1932
1.1829 0.9675 0.4261 0.4261 0.1956 0.1124 0.0817 0.0701 0.0597 0.0537
0.0132 0.0172 0.0172 0.0472 0.0237 0.0268 0.0340 0.0340 0.0379 0.0363
free energy = -0.544605916038E+02 energy without entropy= -0.530282007399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2278745E-02 (-0.1325559E-02)
number of electron 88.0000068 magnetization
augmentation part 1.8913461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1940
1.2342 0.9992 0.4310 0.4310 0.1948 0.1485 0.0929 0.0742 0.0723 0.0574
0.0542 0.0132 0.0172 0.0172 0.0437 0.0237 0.0268 0.0383 0.0340 0.0340
0.0351
free energy = -0.544583128588E+02 energy without entropy= -0.530319631561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6851170E-03 (-0.8308477E-03)
number of electron 88.0000069 magnetization
augmentation part 1.9066185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
1.3025 1.0079 0.4405 0.4405 0.2573 0.2067 0.1063 0.0796 0.0739 0.0598
0.0561 0.0132 0.0172 0.0172 0.0502 0.0237 0.0268 0.0417 0.0339 0.0339
0.0368 0.0358
free energy = -0.544589979758E+02 energy without entropy= -0.530296138858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2722464E-03 (-0.4330898E-03)
number of electron 88.0000068 magnetization
augmentation part 1.9000035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2187
1.5471 0.8178 0.8178 0.4095 0.4095 0.2000 0.1326 0.1008 0.0800 0.0700
0.0570 0.0570 0.0132 0.0172 0.0172 0.0500 0.0237 0.0268 0.0414 0.0373
0.0340 0.0340 0.0353
free energy = -0.544587257294E+02 energy without entropy= -0.530278611527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6802630E-03 (-0.3119425E-03)
number of electron 88.0000068 magnetization
augmentation part 1.9073857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.7811 0.9457 0.9457 0.4178 0.4178 0.1992 0.1524 0.1064 0.0840 0.0718
0.0718 0.0570 0.0570 0.0132 0.0172 0.0172 0.0494 0.0237 0.0268 0.0414
0.0372 0.0340 0.0340 0.0353
free energy = -0.544594059924E+02 energy without entropy= -0.530347886899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1618130E-03 (-0.2602691E-03)
number of electron 88.0000068 magnetization
augmentation part 1.9074741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.8946 0.9647 0.9647 0.4221 0.4221 0.2018 0.1785 0.1494 0.1020 0.0796
0.0722 0.0648 0.0562 0.0562 0.0132 0.0172 0.0172 0.0492 0.0237 0.0268
0.0413 0.0372 0.0340 0.0340 0.0353
free energy = -0.544592441793E+02 energy without entropy= -0.530301523506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1459613E-03 (-0.1416018E-03)
number of electron 88.0000068 magnetization
augmentation part 1.9084619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2536
2.1442 0.9836 0.9836 0.4636 0.4636 0.3637 0.1970 0.1580 0.1048 0.0796
0.0796 0.0700 0.0132 0.0172 0.0172 0.0611 0.0558 0.0558 0.0491 0.0237
0.0268 0.0414 0.0340 0.0340 0.0372 0.0353
free energy = -0.544593901407E+02 energy without entropy= -0.530332496266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1209568E-03 (-0.1082103E-03)
number of electron 88.0000068 magnetization
augmentation part 1.9039255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2493
2.1721 0.9747 0.9747 0.4705 0.4705 0.3783 0.1973 0.1619 0.1117 0.0874
0.0874 0.0715 0.0715 0.0132 0.0172 0.0172 0.0601 0.0556 0.0556 0.0491
0.0237 0.0268 0.0414 0.0340 0.0340 0.0372 0.0353
free energy = -0.544595110975E+02 energy without entropy= -0.530294689450E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2858286E-04 (-0.8640742E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9073460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
2.2633 1.1381 0.8188 0.8188 0.4314 0.4314 0.3493 0.1964 0.1574 0.1033
0.0836 0.0775 0.0703 0.0132 0.0172 0.0172 0.0627 0.0562 0.0562 0.0520
0.0490 0.0237 0.0268 0.0414 0.0340 0.0340 0.0372 0.0353
free energy = -0.544595396804E+02 energy without entropy= -0.530311744453E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 30) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2008445E-03 (-0.6326124E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9053279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
2.2963 1.2292 0.8426 0.8426 0.4362 0.4362 0.3525 0.1967 0.1577 0.1033
0.0843 0.0770 0.0704 0.0691 0.0132 0.0172 0.0172 0.0614 0.0564 0.0564
0.0517 0.0490 0.0237 0.0268 0.0414 0.0340 0.0340 0.0372 0.0353
free energy = -0.544597405249E+02 energy without entropy= -0.530304151517E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 31) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1789757E-04 (-0.5336733E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9048187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
2.3140 1.2644 0.8456 0.8456 0.4394 0.4394 0.3566 0.1987 0.1720 0.1560
0.1036 0.0828 0.0790 0.0132 0.0172 0.0172 0.0694 0.0237 0.0268 0.0647
0.0340 0.0340 0.0353 0.0372 0.0414 0.0563 0.0563 0.0578 0.0489 0.0511
free energy = -0.544597584224E+02 energy without entropy= -0.530297671084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 32) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.6083327E-04 (-0.3346218E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9050255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
2.4189 1.4614 0.9016 0.9016 0.6284 0.4360 0.4360 0.3565 0.1963 0.1577
0.1028 0.1009 0.0833 0.0783 0.0132 0.0172 0.0172 0.0700 0.0237 0.0268
0.0635 0.0340 0.0340 0.0353 0.0372 0.0414 0.0564 0.0564 0.0549 0.0489
0.0507
free energy = -0.544598192557E+02 energy without entropy= -0.530295853686E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 33) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1583698E-03 (-0.3402248E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9051229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
2.4623 1.5433 0.9119 0.9119 0.6782 0.4348 0.4348 0.3578 0.1963 0.1578
0.1048 0.1048 0.0829 0.0788 0.0132 0.0172 0.0172 0.0695 0.0695 0.0237
0.0268 0.0340 0.0340 0.0353 0.0372 0.0414 0.0619 0.0564 0.0564 0.0552
0.0489 0.0509
free energy = -0.544599776255E+02 energy without entropy= -0.530295201172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 34) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4431548E-04 (-0.3269455E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9051249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
2.6126 1.8470 0.9566 0.9566 0.6802 0.6802 0.4294 0.4294 0.3484 0.1965
0.1575 0.1034 0.1024 0.0834 0.0781 0.0132 0.0172 0.0172 0.0701 0.0237
0.0268 0.0633 0.0340 0.0340 0.0353 0.0372 0.0414 0.0563 0.0563 0.0562
0.0489 0.0533 0.0505
free energy = -0.544600219409E+02 energy without entropy= -0.530294269709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 35) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1351360E-03 (-0.3291308E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9050938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.8754 2.0547 0.9547 0.9547 0.7584 0.7584 0.4322 0.4322 0.3494 0.1965
0.1575 0.1032 0.1032 0.0836 0.0785 0.0785 0.0132 0.0172 0.0172 0.0698
0.0237 0.0268 0.0637 0.0340 0.0340 0.0353 0.0372 0.0414 0.0564 0.0564
0.0559 0.0489 0.0507 0.0532
free energy = -0.544601570769E+02 energy without entropy= -0.530291265063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 36) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6960054E-04 (-0.3461601E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9048946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
3.1187 2.2041 1.0054 1.0054 0.7529 0.7529 0.4415 0.4415 0.4189 0.3503
0.1964 0.1575 0.1036 0.1025 0.0836 0.0779 0.0132 0.0172 0.0172 0.0237
0.0705 0.0268 0.0677 0.0636 0.0340 0.0340 0.0353 0.0372 0.0414 0.0564
0.0564 0.0556 0.0489 0.0506 0.0529
free energy = -0.544602266775E+02 energy without entropy= -0.530291932713E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 37) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.7742785E-04 (-0.3186685E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9054025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
3.1573 2.2287 1.0195 1.0195 0.7537 0.7537 0.4416 0.4416 0.4536 0.3501
0.1964 0.1575 0.1037 0.1024 0.0836 0.0132 0.0172 0.0172 0.0778 0.0237
0.0268 0.0706 0.0340 0.0340 0.0353 0.0372 0.0414 0.0680 0.0640 0.0640
0.0564 0.0564 0.0555 0.0489 0.0531 0.0506
free energy = -0.544603041053E+02 energy without entropy= -0.530291773893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 38) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3805489E-04 (-0.3179451E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9054171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3481
3.2844 2.2773 1.0315 1.0315 0.7948 0.7948 0.5289 0.4346 0.4346 0.3628
0.3237 0.1965 0.1575 0.1034 0.1028 0.0835 0.0132 0.0172 0.0172 0.0779
0.0237 0.0268 0.0707 0.0340 0.0340 0.0353 0.0372 0.0682 0.0414 0.0637
0.0489 0.0564 0.0564 0.0506 0.0529 0.0558 0.0564
free energy = -0.544603421602E+02 energy without entropy= -0.530288758987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 39) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.6567111E-04 (-0.3218083E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9058953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
3.5498 2.3235 1.1252 1.1252 0.8501 0.8501 0.5992 0.5992 0.4318 0.4318
0.3719 0.3548 0.1965 0.1575 0.1035 0.1027 0.0836 0.0132 0.0172 0.0172
0.0779 0.0237 0.0268 0.0707 0.0340 0.0340 0.0353 0.0372 0.0682 0.0414
0.0637 0.0489 0.0564 0.0564 0.0506 0.0530 0.0556 0.0568
free energy = -0.544604078313E+02 energy without entropy= -0.530287749376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 40) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7842671E-04 (-0.3280202E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9058582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
4.3128 2.4695 1.3450 1.3450 0.9500 0.9500 0.7227 0.7227 0.4925 0.4336
0.4336 0.3539 0.3333 0.1965 0.1575 0.1035 0.1027 0.0836 0.0132 0.0172
0.0172 0.0779 0.0237 0.0268 0.0707 0.0340 0.0340 0.0353 0.0372 0.0682
0.0414 0.0637 0.0489 0.0564 0.0564 0.0506 0.0530 0.0556 0.0568
free energy = -0.544604862581E+02 energy without entropy= -0.530285737437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 41) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5484743E-04 (-0.3229431E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9055168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
4.9859 2.5455 1.4264 1.4264 0.9712 0.9712 0.6979 0.6979 0.5396 0.4317
0.4317 0.3814 0.3482 0.3348 0.1965 0.1575 0.1035 0.1027 0.0132 0.0172
0.0172 0.0836 0.0779 0.0237 0.0268 0.0707 0.0340 0.0340 0.0353 0.0372
0.0682 0.0414 0.0637 0.0489 0.0564 0.0564 0.0506 0.0530 0.0556 0.0568
free energy = -0.544605411055E+02 energy without entropy= -0.530283101225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 42) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4078354E-04 (-0.3301581E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9055532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
5.6366 2.6037 1.4533 1.4533 0.9371 0.9371 0.7912 0.7912 0.5447 0.4351
0.4351 0.4192 0.4192 0.3533 0.3284 0.1965 0.1575 0.1035 0.1027 0.0836
0.0132 0.0172 0.0172 0.0779 0.0237 0.0268 0.0707 0.0340 0.0340 0.0353
0.0372 0.0682 0.0414 0.0637 0.0489 0.0564 0.0564 0.0506 0.0530 0.0556
0.0568
free energy = -0.544605818890E+02 energy without entropy= -0.530281135056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 43) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3882788E-04 (-0.3359569E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9055789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
5.7218 2.6046 1.4588 1.4588 0.9326 0.9326 0.7872 0.7872 0.5415 0.4372
0.4372 0.4137 0.4137 0.3519 0.3311 0.1965 0.1939 0.1575 0.1035 0.1027
0.0836 0.0132 0.0172 0.0172 0.0779 0.0237 0.0268 0.0707 0.0340 0.0340
0.0353 0.0372 0.0682 0.0414 0.0637 0.0489 0.0564 0.0564 0.0506 0.0530
0.0556 0.0568
free energy = -0.544606207169E+02 energy without entropy= -0.530279201985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 44) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3607351E-04 (-0.3455546E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9055088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4728
5.4406 2.6362 1.5955 1.2506 0.9778 0.9778 0.7619 0.7975 0.7975 0.6697
0.5590 0.4331 0.4331 0.4459 0.3519 0.3339 0.2855 0.1965 0.1575 0.1035
0.1027 0.0836 0.0132 0.0172 0.0172 0.0779 0.0237 0.0268 0.0707 0.0340
0.0340 0.0353 0.0372 0.0682 0.0414 0.0637 0.0489 0.0564 0.0564 0.0506
0.0530 0.0556 0.0568
free energy = -0.544606567904E+02 energy without entropy= -0.530276806826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 45) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3578031E-04 (-0.3600816E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9053986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
5.4314 2.6809 1.4684 1.3328 1.1328 1.1328 0.8023 0.8023 0.7523 0.4622
0.4622 0.4326 0.4326 0.4524 0.4524 0.3524 0.3524 0.3215 0.1965 0.1575
0.1035 0.1027 0.0836 0.0132 0.0172 0.0172 0.0779 0.0237 0.0268 0.0707
0.0340 0.0340 0.0353 0.0372 0.0682 0.0414 0.0637 0.0489 0.0564 0.0564
0.0506 0.0530 0.0556 0.0568
free energy = -0.544606925707E+02 energy without entropy= -0.530274558360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 46) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4112425E-04 (-0.3688955E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9053494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4449
4.9058 2.6517 1.6524 1.6524 0.8755 0.6509 0.6509 0.5887 0.5887 0.4067
0.4067 0.3577 0.3577 0.3316 0.2641 0.1551 0.1053 0.0948 0.0922 0.0922
0.0881 0.0132 0.0144 0.0199 0.0236 0.0277 0.0725 0.0663 0.0345 0.0368
0.0406 0.0624 0.0452 0.0484 0.0504 0.0504 0.0572 0.0555 0.0555 0.0546
free energy = -0.544607336950E+02 energy without entropy= -0.530272440415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 47) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4402833E-04 (-0.3968948E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9053468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4387
4.8976 2.6766 1.6363 1.6363 0.7855 0.6298 0.6298 0.5943 0.5943 0.5365
0.3904 0.3904 0.3620 0.3284 0.2624 0.1196 0.1196 0.1551 0.1054 0.1014
0.1014 0.0132 0.0161 0.0161 0.0830 0.0830 0.0260 0.0268 0.0694 0.0339
0.0370 0.0398 0.0641 0.0434 0.0618 0.0496 0.0496 0.0571 0.0557 0.0547
0.0534
free energy = -0.544607777233E+02 energy without entropy= -0.530269893893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 48) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.3926103E-04 (-0.3904665E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9053016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4399
4.8624 2.6751 1.6121 1.6121 0.6409 0.6409 0.7107 0.6308 0.5664 0.5664
0.4559 0.4559 0.4148 0.3493 0.3298 0.2491 0.2491 0.1600 0.1311 0.1033
0.1033 0.0840 0.0840 0.0117 0.0117 0.0130 0.0181 0.0280 0.0695 0.0435
0.0435 0.0339 0.0368 0.0377 0.0635 0.0611 0.0488 0.0488 0.0570 0.0555
0.0541 0.0534
free energy = -0.544608169843E+02 energy without entropy= -0.530267654290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3836114E-04 (-0.3857554E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9052768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
5.0624 2.6618 1.7098 1.7098 0.4867 0.6807 0.6807 0.7178 0.6391 0.6391
0.4064 0.4064 0.5172 0.4076 0.4076 0.3567 0.2862 0.3286 0.1550 0.1045
0.1002 0.1002 0.0865 0.0115 0.0130 0.0171 0.0262 0.0262 0.0764 0.0281
0.0345 0.0378 0.0369 0.0680 0.0630 0.0630 0.0447 0.0493 0.0574 0.0560
0.0547 0.0534 0.0505
free energy = -0.544608553455E+02 energy without entropy= -0.530265277869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 50) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3849668E-04 (-0.3901302E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9051875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
5.0686 2.6616 1.7116 1.7116 0.8338 0.8338 0.5058 0.5058 0.6090 0.6090
0.5797 0.5797 0.2399 0.2399 0.4138 0.4138 0.3537 0.2906 0.3270 0.0499
0.1550 0.1104 0.1011 0.1011 0.0875 0.0129 0.0129 0.0130 0.0170 0.0775
0.0280 0.0347 0.0368 0.0368 0.0685 0.0434 0.0620 0.0620 0.0497 0.0497
0.0572 0.0558 0.0546 0.0534
free energy = -0.544608938421E+02 energy without entropy= -0.530262966760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 51) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3875369E-04 (-0.4009334E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9051199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
4.7665 2.7867 1.4887 1.4887 0.7400 0.7400 0.4755 0.4483 0.4483 0.3787
0.3536 0.3293 0.1519 0.1519 0.1565 0.1565 0.0685 0.0685 0.1308 0.1045
0.1018 0.0356 0.0356 0.0125 0.0168 0.0770 0.0297 0.0356 0.0370 0.0370
0.0700 0.0675 0.0466 0.0602 0.0593 0.0518 0.0518 0.0543 0.0557 0.0562
free energy = -0.544609325958E+02 energy without entropy= -0.530260605309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 52) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4061523E-04 (-0.4262113E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9051367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4518
5.4835 2.7673 2.2372 1.0139 1.0139 0.8760 0.7228 0.5505 0.4352 0.4352
0.3624 0.3397 0.3197 0.2129 0.2129 0.1437 0.1437 0.0335 0.0335 0.0669
0.0669 0.1034 0.1017 0.0142 0.0142 0.0198 0.0770 0.0707 0.0325 0.0356
0.0386 0.0386 0.0577 0.0577 0.0640 0.0470 0.0514 0.0599 0.0543 0.0565
0.0558
free energy = -0.544609732111E+02 energy without entropy= -0.530258480915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 53) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4554145E-04 (-0.4608831E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9050960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
5.6473 2.8670 2.3201 1.0618 1.0618 1.0577 0.7404 0.6172 0.1954 0.4328
0.4328 0.3488 0.3488 0.3582 0.3284 0.3091 0.1487 0.1403 0.0883 0.0883
0.1070 0.1033 0.0020 0.0128 0.0193 0.0193 0.0226 0.0769 0.0339 0.0339
0.0354 0.0683 0.0425 0.0655 0.0469 0.0607 0.0564 0.0564 0.0523 0.0547
0.0547 0.0557
free energy = -0.544610187525E+02 energy without entropy= -0.530256006147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 54) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4170203E-04 (-0.4357207E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9050154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
5.7229 2.8896 2.4204 1.0789 1.0789 1.0635 0.8172 0.5399 0.4284 0.4284
0.3477 0.3477 0.3631 0.3296 0.3161 0.0607 0.0607 0.1731 0.1731 0.1648
0.1030 0.1030 0.0846 0.0846 0.0083 0.0821 0.0147 0.0199 0.0199 0.0374
0.0374 0.0345 0.0360 0.0403 0.0677 0.0648 0.0542 0.0542 0.0513 0.0536
0.0536 0.0572 0.0558
free energy = -0.544610604545E+02 energy without entropy= -0.530253605020E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 55) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4100319E-04 (-0.4273512E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9050210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4692
5.8533 2.8276 2.4280 1.0656 1.0656 1.0492 0.8518 0.3519 0.3519 0.5756
0.4432 0.4432 0.3870 0.3870 0.3615 0.3416 0.3227 0.1589 0.0542 0.0542
0.0119 0.0960 0.0960 0.0003 0.1048 0.1036 0.0136 0.0151 0.0784 0.0784
0.0232 0.0345 0.0345 0.0343 0.0369 0.0687 0.0453 0.0636 0.0607 0.0513
0.0534 0.0534 0.0571 0.0558
free energy = -0.544611014577E+02 energy without entropy= -0.530251485667E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 56) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3839265E-04 (-0.4158021E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9049547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4342
5.4243 2.6080 1.2760 1.2760 0.7550 0.7550 0.7660 0.4883 0.4883 0.4518
0.3518 0.3246 0.3079 0.3079 0.1573 0.1573 0.2065 0.1630 0.1178 0.0085
0.0029 0.1024 0.0860 0.0860 0.0069 0.0812 0.0148 0.0162 0.0269 0.0702
0.0334 0.0347 0.0396 0.0433 0.0627 0.0502 0.0525 0.0528 0.0571 0.0558
free energy = -0.544611398504E+02 energy without entropy= -0.530249270513E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 57) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.4240207E-04 (-0.4180648E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9046891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
5.4153 2.8675 1.4524 1.2559 0.8493 0.8493 0.5251 0.5251 0.4358 0.4358
0.3874 0.3405 0.3250 0.3071 0.3071 0.1405 0.1405 0.2035 0.1641 0.1156
0.0076 0.0076 0.1022 0.0071 0.0924 0.0147 0.0154 0.0832 0.0832 0.0702
0.0292 0.0343 0.0346 0.0419 0.0419 0.0626 0.0502 0.0571 0.0560 0.0525
0.0528
free energy = -0.544611822525E+02 energy without entropy= -0.530247637664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 58) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2657077E-04 (-0.4032054E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9044676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
5.8648 2.7557 1.3055 1.2689 1.0145 1.0145 0.5987 0.5987 0.4583 0.4325
0.2751 0.2751 0.3492 0.3492 0.3292 0.3014 0.2034 0.0923 0.0923 0.1513
0.1245 0.1026 0.0798 0.0798 0.0019 0.0098 0.0098 0.0142 0.0175 0.0856
0.0805 0.0302 0.0702 0.0348 0.0392 0.0440 0.0625 0.0570 0.0559 0.0506
0.0533 0.0522
free energy = -0.544612088232E+02 energy without entropy= -0.530244155420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 59) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2992882E-04 (-0.3835737E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9044585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4419
5.8704 2.7459 1.4924 1.3723 0.8443 0.7440 0.7440 0.5962 0.5171 0.4378
0.4039 0.3423 0.3423 0.3226 0.2103 0.2103 0.2177 0.0803 0.0803 0.1547
0.1101 0.1101 0.1119 0.1026 0.0012 0.0876 0.0084 0.0142 0.0142 0.0804
0.0227 0.0273 0.0716 0.0344 0.0381 0.0648 0.0620 0.0471 0.0471 0.0568
0.0559 0.0526 0.0513
free energy = -0.544612387520E+02 energy without entropy= -0.530242393026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 60) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2773869E-04 (-0.3750146E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9044457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
6.1032 2.4881 2.4881 1.3305 0.9015 0.7279 0.7279 0.5623 0.5623 0.4854
0.3755 0.3755 0.3566 0.3242 0.2178 0.2178 0.0914 0.2322 0.1356 0.1356
0.1538 0.0275 0.0275 0.0060 0.1030 0.1030 0.0083 0.0136 0.0162 0.0285
0.0804 0.0696 0.0696 0.0744 0.0346 0.0395 0.0412 0.0644 0.0605 0.0505
0.0529 0.0556 0.0556 0.0570
free energy = -0.544612664907E+02 energy without entropy= -0.530240528392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 61) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3152202E-04 (-0.3591172E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9044047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4108
4.8312 2.5663 1.2578 1.2578 0.6173 0.6173 0.3482 0.4764 0.4764 0.4959
0.2274 0.2274 0.4108 0.3470 0.3470 0.3236 0.2538 0.1422 0.0968 0.0968
0.1007 0.1007 0.1057 0.0058 0.0058 0.0897 0.0107 0.0116 0.0195 0.0195
0.0759 0.0372 0.0372 0.0668 0.0596 0.0508 0.0521 0.0521 0.0568 0.0558
free energy = -0.544612980128E+02 energy without entropy= -0.530238740455E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 62) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2827172E-04 (-0.3498446E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
5.6746 2.5527 1.2713 1.2713 0.6749 0.6749 0.3145 0.4762 0.4762 0.5037
0.2289 0.2289 0.4138 0.3767 0.3581 0.3231 0.2669 0.1478 0.1209 0.1209
0.1048 0.0777 0.0777 0.0901 0.0061 0.0061 0.0763 0.0111 0.0111 0.0192
0.0192 0.0668 0.0357 0.0392 0.0392 0.0592 0.0569 0.0558 0.0523 0.0523
0.0508
free energy = -0.544613262845E+02 energy without entropy= -0.530236844922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 63) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2700944E-04 (-0.3422912E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9042415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4392
5.9940 2.5762 1.2620 1.2620 0.8607 0.8607 0.6432 0.5366 0.4478 0.4478
0.2397 0.2397 0.4029 0.3580 0.3276 0.3110 0.1262 0.2150 0.1497 0.0751
0.0751 0.1148 0.0971 0.0814 0.0814 0.0028 0.0113 0.0113 0.0106 0.0187
0.0187 0.0735 0.0325 0.0369 0.0677 0.0644 0.0455 0.0567 0.0559 0.0517
0.0517 0.0524
free energy = -0.544613532939E+02 energy without entropy= -0.530235078213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 64) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2493712E-04 (-0.3317239E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4232
5.9781 2.5748 1.1348 1.1348 0.8398 0.6012 0.6012 0.4058 0.5664 0.4605
0.4605 0.3916 0.3630 0.3485 0.3222 0.1781 0.1781 0.2300 0.0865 0.1499
0.0970 0.0970 0.1150 0.0975 0.0102 0.0102 0.0790 0.0790 0.0112 0.0112
0.0147 0.0167 0.0305 0.0305 0.0368 0.0657 0.0657 0.0509 0.0537 0.0537
0.0526 0.0562 0.0562
free energy = -0.544613782310E+02 energy without entropy= -0.530233485971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 65) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2295937E-04 (-0.3062539E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9042527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
6.0282 2.6030 1.6771 1.4592 1.4592 0.7015 0.5775 0.5775 0.5691 0.4224
0.4224 0.3974 0.3646 0.3486 0.3163 0.3254 0.1313 0.1313 0.0900 0.1470
0.0963 0.0963 0.1079 0.0884 0.0884 0.0020 0.0415 0.0415 0.0119 0.0119
0.0131 0.0193 0.0794 0.0326 0.0367 0.0378 0.0646 0.0646 0.0556 0.0556
0.0511 0.0528 0.0561 0.0561
free energy = -0.544614011904E+02 energy without entropy= -0.530232389043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 66) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2560113E-04 (-0.2952912E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9042749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
5.4313 2.2657 1.3362 1.3362 1.4224 0.8439 0.1998 0.4432 0.4432 0.2527
0.2527 0.3629 0.3629 0.3584 0.3257 0.3257 0.2533 0.2533 0.0784 0.0619
0.0619 0.1153 0.1032 0.0976 0.0015 0.0096 0.0096 0.0125 0.0137 0.0175
0.0739 0.0667 0.0351 0.0341 0.0535 0.0535 0.0585 0.0571 0.0524 0.0529
free energy = -0.544614267915E+02 energy without entropy= -0.530231397930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 67) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2754103E-04 (-0.2897465E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4225
5.5639 2.2684 1.4412 0.8190 0.6458 0.6458 0.8400 0.3670 0.3670 0.5152
0.4510 0.3851 0.3851 0.2833 0.2833 0.3520 0.3241 0.2404 0.0788 0.0572
0.0572 0.1153 0.1034 0.0975 0.0025 0.0070 0.0101 0.0133 0.0120 0.0231
0.0255 0.0703 0.0665 0.0581 0.0581 0.0366 0.0351 0.0575 0.0562 0.0509
0.0531
free energy = -0.544614543326E+02 energy without entropy= -0.530229919214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 68) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2043020E-04 (-0.2832088E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4286
5.7087 2.2932 1.4288 0.8945 0.8945 0.8299 0.5477 0.5477 0.5362 0.5362
0.2278 0.3373 0.3373 0.3716 0.3716 0.3518 0.3222 0.2397 0.0786 0.1477
0.0542 0.0542 0.1026 0.0985 0.0024 0.0684 0.0684 0.0574 0.0574 0.0084
0.0130 0.0130 0.0146 0.0167 0.0345 0.0345 0.0402 0.0429 0.0574 0.0561
0.0532 0.0520
free energy = -0.544614747628E+02 energy without entropy= -0.530228370721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 69) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2286317E-04 (-0.2677802E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9042025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
5.7317 2.3039 1.2612 1.2612 1.4411 0.9315 0.5995 0.5995 0.5408 0.5408
0.2612 0.3294 0.3294 0.3736 0.3736 0.3521 0.3223 0.2631 0.0805 0.1504
0.0476 0.0476 0.1025 0.0053 0.0053 0.0885 0.0885 0.0779 0.0086 0.0151
0.0141 0.0132 0.0359 0.0359 0.0357 0.0345 0.0660 0.0505 0.0505 0.0574
0.0574 0.0539 0.0526
free energy = -0.544614976259E+02 energy without entropy= -0.530227543212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 70) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2015649E-04 (-0.2532219E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
5.8572 2.4220 1.4816 1.4816 1.5393 0.9699 0.6193 0.5432 0.5432 0.4087
0.5105 0.3148 0.3148 0.3671 0.3671 0.3508 0.3220 0.2594 0.1058 0.0589
0.1468 0.1073 0.1073 0.0350 0.0350 0.1025 0.0014 0.0098 0.0128 0.0140
0.0156 0.0738 0.0287 0.0494 0.0494 0.0657 0.0333 0.0351 0.0503 0.0503
0.0574 0.0574 0.0545 0.0529
free energy = -0.544615177824E+02 energy without entropy= -0.530226391298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 71) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1824038E-04 (-0.2391814E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
5.0263 1.5492 1.5492 1.6517 1.4145 0.6585 0.5589 0.5589 0.3502 0.4338
0.3920 0.3920 0.2534 0.2534 0.3489 0.3020 0.3195 0.1039 0.0476 0.0476
0.1234 0.1234 0.0711 0.0711 0.0771 0.0079 0.0079 0.0113 0.0113 0.0131
0.0136 0.0697 0.0288 0.0337 0.0366 0.0485 0.0528 0.0548 0.0572 0.0565
free energy = -0.544615360228E+02 energy without entropy= -0.530225402100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 72) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1679745E-04 (-0.2295864E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4200
5.0611 1.8033 1.3559 1.3559 1.4350 0.6685 0.5873 0.5873 0.4016 0.4297
0.3915 0.3915 0.2548 0.2548 0.3483 0.3156 0.3156 0.1049 0.0531 0.0531
0.1364 0.1199 0.0796 0.0796 0.0772 0.0073 0.0073 0.0122 0.0122 0.0130
0.0137 0.0256 0.0691 0.0341 0.0366 0.0557 0.0557 0.0573 0.0534 0.0550
0.0484
free energy = -0.544615528203E+02 energy without entropy= -0.530224318261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 73) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1893714E-04 (-0.2171259E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9041313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
5.2588 1.8045 1.4514 1.2654 1.2654 0.6765 0.6765 0.7069 0.3993 0.4239
0.4239 0.3328 0.3328 0.3586 0.3586 0.3514 0.3230 0.0950 0.1425 0.1425
0.0563 0.0563 0.1290 0.1124 0.0772 0.0061 0.0061 0.0125 0.0125 0.0129
0.0135 0.0243 0.0349 0.0370 0.0680 0.0476 0.0619 0.0560 0.0560 0.0579
0.0530 0.0536
free energy = -0.544615717574E+02 energy without entropy= -0.530223625524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 74) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1579288E-04 (-0.2075085E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9040806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
5.3851 2.4227 1.3411 1.3411 1.4203 0.6597 0.6597 0.7074 0.4207 0.4289
0.4289 0.3477 0.3477 0.3753 0.3753 0.3527 0.3250 0.0937 0.0894 0.0894
0.1289 0.1289 0.1186 0.1186 0.0936 0.0061 0.0061 0.0725 0.0109 0.0132
0.0138 0.0162 0.0235 0.0672 0.0523 0.0523 0.0351 0.0399 0.0476 0.0572
0.0511 0.0539 0.0539
free energy = -0.544615875503E+02 energy without entropy= -0.530222574774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 75) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1713130E-04 (-0.2083218E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9040149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
5.6254 2.5646 2.3146 2.3146 1.6040 0.4978 0.6726 0.6726 0.6230 0.4921
0.4113 0.4113 0.3607 0.3607 0.3517 0.3517 0.3246 0.2283 0.2283 0.1032
0.0356 0.1259 0.1259 0.0449 0.0449 0.0964 0.0021 0.0103 0.0103 0.0131
0.0137 0.0708 0.0275 0.0275 0.0438 0.0438 0.0381 0.0628 0.0480 0.0572
0.0516 0.0535 0.0535 0.0527
free energy = -0.544616046816E+02 energy without entropy= -0.530221529687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 76) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1141537E-04 (-0.1970465E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9040029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4172
4.0540 1.8174 1.8174 1.5380 1.0381 0.8380 0.8380 0.4748 0.5327 0.4018
0.4018 0.2536 0.2536 0.3386 0.3321 0.2976 0.1147 0.1147 0.2188 0.1198
0.1198 0.0720 0.0720 0.0762 0.0008 0.0067 0.0088 0.0128 0.0136 0.0233
0.0284 0.0628 0.0422 0.0422 0.0526 0.0526 0.0573 0.0553 0.0513 0.0401
free energy = -0.544616160969E+02 energy without entropy= -0.530220683989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 77) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1593261E-04 (-0.1892809E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9040127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4126
3.6593 2.0779 2.0779 1.5374 1.1478 0.7510 0.7510 0.5040 0.5503 0.1253
0.1253 0.4215 0.3803 0.2618 0.2618 0.3504 0.3307 0.2562 0.2409 0.0794
0.0794 0.1225 0.1225 0.0923 0.0005 0.0076 0.0086 0.0128 0.0136 0.0699
0.0252 0.0252 0.0415 0.0415 0.0521 0.0521 0.0402 0.0500 0.0574 0.0555
0.0555
free energy = -0.544616320296E+02 energy without entropy= -0.530219767703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 78) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9702790E-05 (-0.1798071E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
3.5495 2.1098 1.9223 1.9223 1.4008 0.5530 0.6632 0.6632 0.5512 0.4138
0.4138 0.3537 0.3306 0.2798 0.2798 0.2510 0.2468 0.0867 0.0867 0.1227
0.1227 0.1292 0.1292 0.0923 0.0792 0.0012 0.0046 0.0178 0.0178 0.0114
0.0114 0.0136 0.0307 0.0396 0.0503 0.0503 0.0429 0.0583 0.0569 0.0532
0.0532 0.0518
free energy = -0.544616417323E+02 energy without entropy= -0.530219115305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 79) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1572343E-04 (-0.1753022E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
3.6886 2.2974 1.7143 1.7143 1.4428 0.5991 0.6488 0.6488 0.5354 0.4069
0.4069 0.3112 0.3112 0.3568 0.3335 0.2454 0.2454 0.0902 0.2031 0.1600
0.1600 0.0763 0.0763 0.0243 0.1161 0.1161 0.0908 0.0009 0.0102 0.0125
0.0132 0.0183 0.0239 0.0329 0.0400 0.0400 0.0525 0.0525 0.0587 0.0577
0.0556 0.0518 0.0493
free energy = -0.544616574558E+02 energy without entropy= -0.530218340105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 80) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1168923E-04 (-0.1667559E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3956
4.1284 1.9535 1.2694 1.0293 0.9068 0.9068 0.9540 0.9540 0.5447 0.5447
0.4121 0.4121 0.2974 0.2974 0.3433 0.3433 0.2912 0.2115 0.2115 0.0892
0.1839 0.0517 0.1396 0.1078 0.0425 0.0425 0.0015 0.0812 0.0812 0.0102
0.0125 0.0132 0.0176 0.0264 0.0264 0.0373 0.0519 0.0519 0.0581 0.0581
0.0572 0.0554 0.0478 0.0494
free energy = -0.544616691450E+02 energy without entropy= -0.530217605733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 81) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1172391E-04 (-0.1869461E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9040225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3760
3.0963 3.0963 1.1150 1.1267 1.1267 0.6110 0.6110 0.5375 0.3308 0.3308
0.3999 0.3653 0.2749 0.2749 0.2142 0.2142 0.0783 0.0783 0.1535 0.0464
0.1072 0.1072 0.0916 0.0631 0.0631 0.0663 0.0663 0.0021 0.0137 0.0137
0.0137 0.0149 0.0571 0.0516 0.0516 0.0314 0.0314 0.0380 0.0380 0.0354
free energy = -0.544616808689E+02 energy without entropy= -0.530217071175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 82) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2119974E-04 (-0.1789321E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9038951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.9984 2.1756 1.2632 1.3522 1.3522 0.6851 0.6851 0.3857 0.3857 0.4915
0.4002 0.3432 0.3432 0.2959 0.2959 0.2315 0.0853 0.0853 0.1392 0.0415
0.1194 0.0654 0.0654 0.1003 0.0922 0.0761 0.0761 0.0021 0.0120 0.0120
0.0136 0.0168 0.0571 0.0538 0.0514 0.0486 0.0273 0.0318 0.0318 0.0374
0.0374
free energy = -0.544617020687E+02 energy without entropy= -0.530215803680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 83) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) : 0.1156790E-05 (-0.1416947E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3516
2.4007 1.9644 1.6887 1.1515 1.1515 0.5103 0.5103 0.6504 0.6504 0.5033
0.4168 0.4168 0.3919 0.3381 0.3381 0.2468 0.0804 0.0804 0.1341 0.1341
0.0709 0.0709 0.0296 0.0968 0.0815 0.0815 0.0024 0.0242 0.0242 0.0129
0.0129 0.0136 0.0713 0.0347 0.0347 0.0555 0.0555 0.0568 0.0544 0.0485
0.0352 0.0383
free energy = -0.544617009119E+02 energy without entropy= -0.530215532359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 84) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1040158E-04 (-0.1302315E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3631
3.2223 1.6584 1.5331 1.2742 1.2742 0.4829 0.4829 0.5876 0.5876 0.5146
0.5146 0.5054 0.4049 0.3326 0.3326 0.2551 0.1242 0.1242 0.1447 0.1447
0.0192 0.0911 0.0911 0.0981 0.0930 0.0930 0.0015 0.0539 0.0539 0.0126
0.0126 0.0135 0.0206 0.0206 0.0709 0.0374 0.0374 0.0592 0.0555 0.0544
0.0490 0.0348 0.0404
free energy = -0.544617113135E+02 energy without entropy= -0.530214874279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 85) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8975563E-05 (-0.1173516E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3576
2.4558 2.0726 2.0726 1.0395 1.0395 0.6125 0.6125 0.4737 0.4737 0.3766
0.3766 0.5298 0.5105 0.4205 0.3855 0.3435 0.0950 0.2038 0.2038 0.2163
0.0345 0.1064 0.1064 0.1029 0.0943 0.0943 0.0003 0.0526 0.0526 0.0704
0.0107 0.0130 0.0130 0.0183 0.0303 0.0327 0.0327 0.0340 0.0415 0.0498
0.0598 0.0549 0.0549 0.0578
free energy = -0.544617202890E+02 energy without entropy= -0.530214504484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 86) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1015072E-04 (-0.1105483E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9039787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
2.0565 2.0565 0.8729 0.8729 0.7284 0.7388 0.7388 0.4807 0.4660 0.4660
0.3508 0.1923 0.1923 0.2406 0.1591 0.1591 0.1386 0.1217 0.1217 0.0307
0.0007 0.0344 0.0344 0.0809 0.0076 0.0126 0.0179 0.0237 0.0237 0.0676
0.0338 0.0394 0.0394 0.0449 0.0621 0.0621 0.0524 0.0524 0.0549 0.0578
free energy = -0.544617304397E+02 energy without entropy= -0.530214296300E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 87) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1154425E-04 (-0.1044335E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9038998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3042
2.1512 2.1512 0.8410 0.8485 0.8485 0.7673 0.7673 0.4470 0.4470 0.4724
0.4724 0.2202 0.2202 0.2405 0.1475 0.1475 0.1187 0.1187 0.1121 0.1121
0.0214 0.0348 0.0348 0.0006 0.0807 0.0087 0.0124 0.0183 0.0241 0.0241
0.0673 0.0336 0.0392 0.0392 0.0622 0.0630 0.0444 0.0573 0.0547 0.0495
0.0520
free energy = -0.544617419840E+02 energy without entropy= -0.530213588896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 88) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3673766E-05 (-0.1006225E-04)
number of electron 88.0000068 magnetization
augmentation part 1.9038670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
2.1435 2.1435 0.8527 0.8332 0.8332 0.8252 0.8252 0.4640 0.4640 0.4033
0.4033 0.2407 0.2407 0.2837 0.2837 0.1265 0.1265 0.1462 0.1239 0.1239
0.0235 0.0006 0.0340 0.0340 0.0773 0.0773 0.0079 0.0123 0.0157 0.0185
0.0673 0.0292 0.0352 0.0398 0.0398 0.0384 0.0628 0.0534 0.0534 0.0517
0.0572 0.0553
free energy = -0.544617456578E+02 energy without entropy= -0.530213129227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 89) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.6766571E-05 (-0.9307073E-05)
number of electron 88.0000068 magnetization
augmentation part 1.9038670 magnetization
free energy = -0.544617524243E+02 energy without entropy= -0.530212779993E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0093 2 -94.4677 3 -62.6684 4 -62.0429 5 -62.8514
6 -62.0135 7 -61.9469 8 -61.9531 9 -62.0077 10 -60.1841
11 -79.9480 12 -79.9880 13 -79.7998 14 -79.9079 15 -43.3134
16 -41.7479 17 -41.4276 18 -41.4054 19 -42.4809 20 -41.7012
21 -41.5403 22 -43.1813 23 -42.3801 24 -41.6963 25 -43.3111
26 -43.0828 27 -47.1737 28 -41.5746 29 -41.3775 30 -41.6017
31 -41.4448 32 -41.4347 33 -41.4044 34 -41.5132 35 -41.5343
36 -46.6417 37 -47.0159 38 -43.2744
E-fermi : -5.7250 XC(G=0): -2.0986 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6146 2.00000
2 -20.6042 2.00000
3 -20.5883 2.00000
4 -20.5538 2.00000
5 -16.8163 2.00000
6 -16.2891 2.00000
7 -16.2801 2.00000
8 -16.2712 2.00000
9 -16.1918 2.00000
10 -16.1228 2.00000
11 -15.3077 2.00000
12 -14.6530 2.00000
13 -14.1985 2.00000
14 -12.6528 2.00000
15 -10.7492 2.00000
16 -9.2819 2.00000
17 -8.0306 2.00000
18 -8.0018 2.00000
19 -7.9984 2.00000
20 -7.9967 2.00000
21 -7.9910 2.00000
22 -6.0555 2.04132
23 -5.9853 2.06927
24 -5.9658 2.07078
25 -5.9106 2.03202
26 -5.8501 1.86248
27 -5.8229 1.72849
28 -5.8203 1.71405
29 -5.8130 1.67108
30 -5.8102 1.65368
31 -5.8062 1.62842
32 -5.8023 1.60339
33 -5.7986 1.57869
34 -5.7856 1.48799
35 -5.7804 1.44937
36 -5.7783 1.43427
37 -5.7742 1.40334
38 -5.7692 1.36462
39 -5.7669 1.34600
40 -5.7567 1.26514
41 -5.7531 1.23583
42 -5.7372 1.10369
43 -5.7320 1.05956
44 -5.7297 1.03988
45 -5.7162 0.92616
46 -5.7141 0.90840
47 -5.6950 0.74994
48 -5.6941 0.74236
49 -5.6889 0.69989
50 -5.6830 0.65366
51 -5.6771 0.60735
52 -5.6725 0.57252
53 -5.6686 0.54330
54 -5.6584 0.46973
55 -5.6559 0.45218
56 -5.6512 0.42013
57 -5.6460 0.38578
58 -5.6434 0.36934
59 -5.6334 0.30807
60 -5.6270 0.27127
61 -5.6261 0.26614
62 -5.6191 0.22841
63 -5.6188 0.22693
64 -5.6100 0.18339
65 -5.5950 0.11790
66 -5.5769 0.05378
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.976 27.880 0.000 0.000 0.000 0.000 0.000 0.000
27.880 38.916 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.205 0.001 0.001 15.322 0.001 0.002
0.000 0.001 0.001 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.319
total augmentation occupancy for first ion, spin component: 1
1.516 0.189 -0.023 0.004 0.014 0.003 0.002 -0.002
0.189 0.025 0.009 -0.011 -0.007 0.001 -0.000 -0.001
-0.023 0.009 0.469 -0.019 -0.030 0.028 -0.001 -0.001
0.004 -0.011 -0.019 0.434 0.013 -0.001 0.026 -0.000
0.014 -0.007 -0.030 0.013 0.524 -0.001 -0.000 0.031
0.003 0.001 0.028 -0.001 -0.001 0.002 0.000 -0.000
0.002 -0.000 -0.001 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.031 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.79699 -259.34515 -93.20121 -101.46463 -57.18396 -65.56889
Hartree 740.27394 732.69900 795.37674 -64.45265 -24.78542 -55.76460
E(xc) -296.01004 -296.10202 -295.43431 -0.50771 -0.13143 0.11550
Local -1381.27558 -1340.75449 -1580.74227 169.41361 84.85870 116.36354
n-local -19.34604 -14.93698 -19.53656 4.45443 -0.13353 -4.16278
augment 11.56638 11.46017 11.35616 -0.06681 0.13182 0.22511
Kinetic 1160.89676 1147.15951 1163.76131 -6.19751 -2.16809 9.09517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7852741 -13.9136646 -12.5138468 1.1787216 0.5880809 0.3030468
in kB -4.4619098 -4.5034663 -4.0503842 0.3815194 0.1903454 0.0980878
external PRESSURE = -4.3385868 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.206E+01 -.372E+00 0.840E+01 -.211E+01 0.240E+00 -.857E+01 0.630E-02 0.173E+00 0.272E+00 0.441E-01 0.620E-02 -.239E-03
-.169E+02 -.184E+02 0.761E+02 0.152E+02 0.165E+02 -.707E+02 0.175E+01 0.189E+01 -.468E+01 -.699E-01 0.133E-01 -.197E-01
-.750E+01 0.282E+02 0.158E+01 0.809E+01 -.306E+02 -.144E+01 -.812E+00 0.286E+01 -.184E+00 0.656E-01 0.187E-01 0.932E-02
0.179E+02 -.176E+02 0.114E+02 -.280E+02 0.307E+02 -.172E+02 0.102E+02 -.131E+02 0.587E+01 -.139E-01 0.368E-02 -.145E-01
-.197E+01 -.506E+01 0.846E+01 0.171E+01 0.505E+01 -.873E+01 0.379E+00 0.518E-01 0.465E+00 0.163E-01 -.346E-01 -.156E-01
0.142E+02 0.855E+00 0.153E+02 -.205E+02 -.153E+01 -.308E+02 0.638E+01 0.697E+00 0.158E+02 0.263E-01 -.676E-01 0.615E-01
0.144E+02 -.179E+02 0.186E+02 -.256E+02 0.269E+02 -.285E+02 0.112E+02 -.903E+01 0.978E+01 -.202E-01 -.280E-02 0.383E-02
0.388E+01 0.406E+01 0.270E+02 -.316E+01 -.853E+01 -.433E+02 -.746E+00 0.454E+01 0.166E+02 -.107E-01 -.201E-01 -.216E-01
-.201E+02 0.610E+01 -.873E+00 0.352E+02 -.880E+01 -.807E+01 -.151E+02 0.273E+01 0.896E+01 0.225E-02 0.381E-02 -.536E-02
0.219E+02 0.216E+02 -.565E+02 -.235E+02 -.235E+02 0.617E+02 0.195E+01 0.215E+01 -.571E+01 -.814E-01 0.183E-02 0.371E-02
-.176E+02 -.370E+01 0.109E+02 0.184E+02 0.304E+01 -.108E+02 -.100E+01 0.782E+00 0.895E-01 -.566E-01 0.195E-02 0.196E-01
-.764E+01 0.302E+02 -.140E+02 0.801E+01 -.305E+02 0.139E+02 -.395E+00 0.607E+00 -.107E-01 -.287E-01 0.123E-01 -.777E-02
0.452E+01 -.398E+01 0.857E+00 -.564E+01 0.468E+01 0.269E+00 0.120E+01 -.784E+00 -.134E+01 0.355E-01 -.270E-02 0.164E-02
0.885E+00 -.165E+02 -.178E+02 -.989E+00 0.165E+02 0.173E+02 0.938E-01 0.370E-01 0.501E+00 0.418E-01 -.167E-01 -.914E-02
0.317E+02 -.457E+01 -.215E+02 -.361E+02 0.537E+01 0.241E+02 0.440E+01 -.820E+00 -.263E+01 0.113E-01 0.530E-03 -.608E-02
-.151E+01 -.249E+01 -.797E+00 0.147E+01 0.240E+01 0.821E+00 0.405E-02 0.230E-01 -.350E-02 0.417E-02 -.187E-02 -.987E-03
0.180E+01 0.226E+01 -.533E+00 -.187E+01 -.229E+01 0.538E+00 0.682E-02 0.742E-02 0.234E-01 0.118E-01 0.483E-02 -.153E-02
0.196E+01 -.111E+01 -.284E+01 -.198E+01 0.100E+01 0.272E+01 0.190E-01 -.719E-02 -.293E-01 0.125E-01 0.120E-01 0.154E-01
0.103E+02 -.164E+02 -.836E+00 -.109E+02 0.175E+02 0.105E+01 0.141E+01 -.297E+01 -.499E+00 0.230E-01 -.341E-02 -.107E-02
0.554E+00 -.594E+01 -.423E+01 -.443E+00 0.573E+01 0.405E+01 -.924E-01 0.873E-01 -.764E-01 -.225E-02 -.330E-02 -.152E-02
-.120E+01 -.412E+01 -.245E+01 0.121E+01 0.408E+01 0.246E+01 -.239E-01 0.980E-02 -.162E-01 -.632E-02 -.176E-02 -.101E-02
0.304E+01 -.990E+01 -.353E+02 -.322E+01 0.112E+02 0.399E+02 0.176E+00 -.136E+01 -.495E+01 -.446E-02 0.786E-03 0.250E-01
-.302E+01 0.272E+01 0.401E+01 0.352E+01 -.374E+01 -.418E+01 -.130E+01 0.251E+01 0.441E+00 0.199E-01 -.102E-01 0.306E-02
0.658E+01 0.196E+01 -.134E+01 -.636E+01 -.193E+01 0.132E+01 -.317E-01 -.102E-01 -.192E-01 0.112E-01 0.616E-02 0.230E-02
-.244E+02 0.191E+02 -.214E+02 0.278E+02 -.219E+02 0.245E+02 -.329E+01 0.285E+01 -.305E+01 -.115E-01 0.351E-02 -.349E-02
-.129E+02 -.164E+01 -.365E+02 0.147E+02 0.179E+01 0.409E+02 -.194E+01 -.793E-01 -.473E+01 -.258E-02 -.124E-01 -.121E-01
0.142E+02 0.227E+01 0.112E+02 -.158E+02 -.240E+01 -.118E+02 0.355E+01 0.426E+00 0.980E+00 -.106E-02 -.623E-03 0.223E-02
0.101E+01 -.159E+00 0.212E+01 -.984E+00 0.106E+00 -.208E+01 0.288E-05 -.282E-02 0.742E-02 -.617E-02 -.413E-03 0.417E-03
0.160E+01 -.457E+00 0.192E+01 -.158E+01 0.476E+00 -.190E+01 0.138E-02 0.129E-01 0.135E-01 -.116E-01 0.207E-03 -.875E-04
-.130E+01 -.290E+01 -.189E+01 0.120E+01 0.264E+01 0.178E+01 0.127E-01 -.129E-01 -.496E-01 -.102E-01 0.633E-02 0.292E-02
0.299E+01 0.346E-01 -.727E+00 -.289E+01 0.119E-01 0.703E+00 0.339E-01 0.165E-01 -.153E-01 -.851E-03 0.225E-02 0.521E-02
-.359E+01 -.379E+00 0.296E+01 0.348E+01 0.312E+00 -.283E+01 -.211E-01 -.355E-02 0.157E-01 0.266E-01 -.101E-01 0.579E-02
-.310E+00 0.349E+00 0.338E+01 0.351E+00 -.365E+00 -.332E+01 -.827E-02 0.998E-02 0.267E-01 0.502E-03 0.687E-02 -.153E-01
0.161E+01 -.267E+01 -.962E+00 -.161E+01 0.267E+01 0.965E+00 -.807E-03 -.382E-02 -.984E-02 0.212E-02 -.530E-02 -.406E-02
-.198E+01 -.435E+01 0.241E+01 0.188E+01 0.436E+01 -.246E+01 -.926E-02 -.553E-02 -.556E-01 0.684E-02 -.545E-02 0.206E-02
-.578E+01 -.420E+01 -.171E+02 0.596E+01 0.421E+01 0.188E+02 -.370E+00 -.307E+00 -.233E+01 -.219E-02 -.127E-02 -.283E-03
-.196E+02 -.201E+01 0.142E+02 0.208E+02 0.198E+01 -.150E+02 -.308E+01 -.953E-01 0.135E+01 -.322E-02 -.116E-02 0.262E-02
-.214E+02 0.295E+02 -.122E+02 0.244E+02 -.333E+02 0.139E+02 -.301E+01 0.390E+01 -.180E+01 -.582E-02 0.662E-02 -.557E-02
-----------------------------------------------------------------------------------------------
-.115E+02 0.226E+01 -.290E+02 0.426E-13 0.142E-13 0.160E-13 0.115E+02 -.218E+01 0.290E+02 0.120E-01 -.899E-01 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.001264 0.047344 0.098513
20.43826 2.95443 6.67164 -0.075294 0.005818 0.630361
8.60423 2.21152 10.72461 -0.160544 0.420415 -0.028193
21.91988 7.82752 1.23114 0.042234 -0.032998 0.017378
2.92247 15.22353 7.63904 0.137087 0.008309 0.183401
3.33210 11.98859 10.48428 0.111950 -0.041558 0.337008
15.07071 11.72785 9.26596 -0.086589 0.013269 -0.091902
0.66740 9.92900 5.66461 -0.031934 0.048997 0.320961
11.64854 4.83732 3.10336 -0.012793 0.026273 0.009370
19.92769 2.47959 8.29345 0.237672 0.256972 -0.514551
16.80475 5.06318 12.31562 -0.243971 0.120894 0.144770
14.80197 2.46871 0.43172 -0.049283 0.245698 -0.050888
8.73840 8.03864 13.00484 0.111645 -0.085257 -0.214226
8.15886 10.35667 17.10594 0.031266 0.042407 0.030834
10.68049 5.01775 3.68557 0.025276 -0.024919 -0.047853
10.02049 13.95043 1.05784 -0.035904 -0.067641 0.019904
6.07835 3.79878 2.14005 -0.046973 -0.014715 0.026302
3.65446 3.00171 10.82680 0.006221 -0.099209 -0.124402
7.83345 4.76213 10.76600 0.889943 -1.882511 -0.281415
14.37026 5.77934 14.65514 0.015647 -0.118167 -0.257692
16.71044 9.51454 14.69195 -0.022943 -0.029269 -0.010165
0.62888 10.23358 6.77334 -0.009069 -0.072258 -0.303889
8.20942 3.96251 10.64839 -0.783410 1.490631 0.269222
5.06931 7.64895 13.60705 0.198273 0.019570 -0.037032
15.77510 11.11836 9.91870 0.114116 0.029552 0.021990
3.77093 12.01105 11.55275 -0.158573 0.057434 -0.402932
11.84931 7.20544 11.76898 1.956981 0.298626 0.430270
15.08204 15.07105 6.75943 0.020228 -0.056546 0.050153
17.90962 8.91355 6.54165 0.011089 0.031832 0.025508
-0.51870 6.25090 8.99505 -0.097751 -0.264289 -0.152224
0.30347 9.57467 12.01519 0.125663 0.065305 -0.033978
6.71420 13.76634 8.46583 -0.099315 -0.080510 0.153454
2.30864 2.13495 3.52807 0.032239 0.001255 0.065369
2.26716 12.67117 0.63136 -0.004861 -0.009097 -0.010620
8.29235 11.22520 10.65133 -0.102079 0.003674 -0.104883
12.35858 7.34903 12.69515 -0.195855 -0.299416 -0.586884
12.79281 7.27182 11.61124 -1.804942 -0.123057 0.474314
0.57659 6.97705 1.62307 -0.046710 0.067141 -0.055353
-----------------------------------------------------------------------------------
total drift: 0.031953 -0.003630 -0.005582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.4617524243 eV
energy without entropy= -53.0212779993 energy(sigma->0) = -53.98159428
d Force = 0.6411768E-01[ 0.463E-01, 0.820E-01] d Energy = 0.6494798E-01-0.830E-03
d Force =-0.1920902E+01[-0.174E+01,-0.210E+01] d Ewald =-0.1922091E+01 0.119E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.849E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 35.3579
eigenvalue spectrum of G is148.7024148.7024141.3681 23.2297 23.2297 14.7108 14.7108 4.4695 4.4695 2.2796
2.2796 0.8769 0.9052 0.2668 0.1670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.3397070E+00 (-0.3287407E+02)
number of electron 87.9999959 magnetization
augmentation part 1.8782296 magnetization
free energy = -0.541220386729E+02 energy without entropy= -0.528548707941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) :-0.1975097E+02 (-0.4427188E+01)
number of electron 87.9999926 magnetization
augmentation part 2.4944078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.0935
free energy = -0.738730050145E+02 energy without entropy= -0.734438439610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9063239E+01 (-0.1284215E+01)
number of electron 88.0000036 magnetization
augmentation part 0.4233106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0807
0.1177 0.0436
free energy = -0.648097660482E+02 energy without entropy= -0.643510019221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4949268E+01 (-0.2080266E+01)
number of electron 87.9999951 magnetization
augmentation part 2.8597230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0843
0.1038 0.1038 0.0454
free energy = -0.598604981427E+02 energy without entropy= -0.594269875987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4422970E+01 (-0.4356243E+00)
number of electron 87.9999961 magnetization
augmentation part 1.5017109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0799
0.1327 0.0764 0.0764 0.0340
free energy = -0.554375278013E+02 energy without entropy= -0.543685566784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2562439E-01 (-0.6247557E+00)
number of electron 87.9999991 magnetization
augmentation part 1.3939063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0841
0.1275 0.1275 0.0992 0.0332 0.0332
free energy = -0.554631521870E+02 energy without entropy= -0.545095128768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2235325E+00 (-0.5843554E+00)
number of electron 87.9999951 magnetization
augmentation part 1.8656886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0885
0.1743 0.1743 0.0907 0.0329 0.0329 0.0259
free energy = -0.556866847098E+02 energy without entropy= -0.549076678732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5885190E+00 (-0.7426075E+00)
number of electron 88.0000018 magnetization
augmentation part 1.2173437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1037
0.3416 0.1642 0.0901 0.0421 0.0421 0.0229 0.0229
free energy = -0.562752037468E+02 energy without entropy= -0.554469541748E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1473955E+01 (-0.4472985E+00)
number of electron 87.9999951 magnetization
augmentation part 2.6087196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0980
0.3190 0.1756 0.0989 0.0622 0.0421 0.0421 0.0220 0.0220
free energy = -0.548012488418E+02 energy without entropy= -0.537930855512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 10) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2259847E-03 (-0.2758955E+00)
number of electron 87.9999935 magnetization
augmentation part 1.8290959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1089
0.3085 0.3085 0.1053 0.1053 0.0416 0.0416 0.0262 0.0213 0.0213
free energy = -0.548010228572E+02 energy without entropy= -0.537075087294E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1735635E+00 (-0.2334152E+00)
number of electron 87.9999969 magnetization
augmentation part 2.2350789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
0.3927 0.3927 0.1091 0.1091 0.0423 0.0398 0.0398 0.0269 0.0211 0.0211
free energy = -0.549745863289E+02 energy without entropy= -0.540143464203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3410616E+00 (-0.1539546E+00)
number of electron 87.9999948 magnetization
augmentation part 2.0259490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1290
0.4443 0.4443 0.1184 0.1184 0.1086 0.0405 0.0405 0.0371 0.0250 0.0210
0.0210
free energy = -0.546335246863E+02 energy without entropy= -0.533873615052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6711581E-01 (-0.1489579E+00)
number of electron 87.9999967 magnetization
augmentation part 1.9989554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.4998 0.4998 0.2832 0.1119 0.1119 0.0493 0.0406 0.0406 0.0383 0.0254
0.0209 0.0209
free energy = -0.547006404945E+02 energy without entropy= -0.534619108598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1615670E+00 (-0.1983215E+00)
number of electron 87.9999948 magnetization
augmentation part 2.0165599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1525
0.5544 0.5544 0.3554 0.1139 0.1139 0.0668 0.0414 0.0414 0.0369 0.0369
0.0253 0.0209 0.0209
free energy = -0.548622074672E+02 energy without entropy= -0.536633689003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2056539E+00 (-0.1470804E+00)
number of electron 87.9999963 magnetization
augmentation part 1.9863482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.5890 0.5890 0.3687 0.1172 0.1172 0.0923 0.0568 0.0412 0.0412 0.0358
0.0358 0.0209 0.0209 0.0253
free energy = -0.546565535348E+02 energy without entropy= -0.534545798138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 16) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.5382619E-01 (-0.7101241E-01)
number of electron 87.9999961 magnetization
augmentation part 2.0347150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
0.6596 0.6596 0.2633 0.2633 0.1066 0.1066 0.0743 0.0409 0.0409 0.0428
0.0358 0.0358 0.0209 0.0209 0.0253
free energy = -0.546027273416E+02 energy without entropy= -0.532534755595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1802139E-02 (-0.7696058E-01)
number of electron 87.9999962 magnetization
augmentation part 1.8999592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1688
0.7253 0.7253 0.3131 0.3131 0.1117 0.1117 0.0866 0.0572 0.0412 0.0412
0.0209 0.0209 0.0253 0.0375 0.0375 0.0328
free energy = -0.546045294810E+02 energy without entropy= -0.532392943113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2703963E-01 (-0.4684631E-01)
number of electron 87.9999962 magnetization
augmentation part 1.9203844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.7704 0.7704 0.3625 0.3625 0.1452 0.1083 0.1083 0.0684 0.0500 0.0410
0.0410 0.0209 0.0209 0.0253 0.0371 0.0371 0.0336
free energy = -0.545774898484E+02 energy without entropy= -0.531739685847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 19) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6480404E-03 (-0.1062005E-01)
number of electron 87.9999960 magnetization
augmentation part 1.9691636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
0.8587 0.8587 0.3915 0.3915 0.1790 0.1066 0.1066 0.0752 0.0552 0.0552
0.0410 0.0410 0.0209 0.0209 0.0253 0.0370 0.0370 0.0331
free energy = -0.545768418081E+02 energy without entropy= -0.532000124230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7208778E-02 (-0.1980356E-01)
number of electron 87.9999958 magnetization
augmentation part 2.0082208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1975
0.9993 0.9993 0.4086 0.4086 0.1828 0.1258 0.1057 0.1057 0.0698 0.0546
0.0410 0.0410 0.0209 0.0209 0.0253 0.0366 0.0366 0.0330 0.0370
free energy = -0.545840505865E+02 energy without entropy= -0.532005295037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 21) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9485166E-02 (-0.2128915E-01)
number of electron 87.9999957 magnetization
augmentation part 2.0280617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2198
1.2173 1.2173 0.4238 0.4238 0.2057 0.2057 0.1078 0.1078 0.0817 0.0637
0.0513 0.0410 0.0410 0.0209 0.0209 0.0253 0.0369 0.0369 0.0343 0.0324
free energy = -0.545745654201E+02 energy without entropy= -0.532109191364E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 22) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5402204E-02 (-0.1821139E-01)
number of electron 87.9999958 magnetization
augmentation part 1.9723807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.3446 1.3446 0.4360 0.4360 0.2281 0.2281 0.1085 0.1085 0.0894 0.0703
0.0625 0.0519 0.0410 0.0410 0.0209 0.0209 0.0253 0.0369 0.0369 0.0342
0.0323
free energy = -0.545799676236E+02 energy without entropy= -0.532077850595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8494446E-02 (-0.1483790E-01)
number of electron 87.9999960 magnetization
augmentation part 1.9433731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2303
1.5310 1.2613 0.4441 0.4441 0.2476 0.2476 0.1296 0.1076 0.1076 0.0858
0.0643 0.0559 0.0502 0.0410 0.0410 0.0209 0.0209 0.0253 0.0369 0.0369
0.0342 0.0323
free energy = -0.545714731772E+02 energy without entropy= -0.531451683174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4760856E-03 (-0.7550122E-02)
number of electron 87.9999961 magnetization
augmentation part 1.8910200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
1.7212 1.1304 0.4483 0.4483 0.2690 0.2690 0.1687 0.1065 0.1065 0.1009
0.0717 0.0625 0.0520 0.0410 0.0410 0.0209 0.0209 0.0477 0.0253 0.0369
0.0369 0.0342 0.0323
free energy = -0.545719492628E+02 energy without entropy= -0.531333107449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 25) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3318398E-02 (-0.2778803E-02)
number of electron 87.9999960 magnetization
augmentation part 1.8955156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
1.8212 1.0568 0.4305 0.4305 0.3084 0.3084 0.1913 0.1302 0.1071 0.1071
0.0812 0.0623 0.0623 0.0522 0.0410 0.0410 0.0209 0.0209 0.0253 0.0463
0.0369 0.0369 0.0342 0.0323
free energy = -0.545686308643E+02 energy without entropy= -0.531325412858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1023788E-02 (-0.1419926E-02)
number of electron 87.9999960 magnetization
augmentation part 1.9041240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2375
1.9047 0.9959 0.4650 0.4650 0.4010 0.4010 0.1969 0.1969 0.1084 0.1084
0.0985 0.0842 0.0652 0.0603 0.0517 0.0410 0.0410 0.0209 0.0209 0.0253
0.0459 0.0369 0.0369 0.0342 0.0323
free energy = -0.545676070763E+02 energy without entropy= -0.531360135642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 27) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.3410748E-02 (-0.1662321E-02)
number of electron 87.9999959 magnetization
augmentation part 1.9295291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2501
1.9698 0.9534 0.6500 0.6500 0.4364 0.4364 0.2101 0.2101 0.1076 0.1076
0.1117 0.0838 0.0697 0.0600 0.0600 0.0209 0.0209 0.0410 0.0410 0.0516
0.0253 0.0457 0.0369 0.0369 0.0342 0.0323
free energy = -0.545710178239E+02 energy without entropy= -0.531572396866E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1257103E-02 (-0.1374149E-02)
number of electron 87.9999958 magnetization
augmentation part 1.9563863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2494
1.8942 1.1105 0.6918 0.6918 0.4199 0.4199 0.2106 0.2106 0.1257 0.1074
0.1074 0.0877 0.0877 0.0629 0.0629 0.0556 0.0518 0.0410 0.0410 0.0209
0.0209 0.0253 0.0458 0.0369 0.0369 0.0342 0.0323
free energy = -0.545722749265E+02 energy without entropy= -0.531851114744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2055785E-02 (-0.6445807E-03)
number of electron 87.9999958 magnetization
augmentation part 1.9400959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.8256 1.2409 0.7185 0.7185 0.4112 0.4112 0.1980 0.1980 0.1389 0.1389
0.1085 0.1085 0.1011 0.0846 0.0633 0.0633 0.0563 0.0516 0.0410 0.0410
0.0209 0.0209 0.0253 0.0458 0.0369 0.0369 0.0342 0.0323
free energy = -0.545702191416E+02 energy without entropy= -0.531669277327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1427008E-02 (-0.4555115E-03)
number of electron 87.9999959 magnetization
augmentation part 1.9228280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
1.9141 1.2607 0.8227 0.8227 0.4351 0.4351 0.2522 0.2408 0.2408 0.1622
0.1084 0.1084 0.1012 0.0854 0.0701 0.0628 0.0628 0.0209 0.0209 0.0410
0.0410 0.0555 0.0516 0.0253 0.0458 0.0369 0.0369 0.0342 0.0323
free energy = -0.545716461492E+02 energy without entropy= -0.531571902225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1294620E-02 (-0.5166938E-03)
number of electron 87.9999959 magnetization
augmentation part 1.8933435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2736
2.1739 1.0402 0.9779 0.9779 0.4845 0.4845 0.2645 0.2645 0.2368 0.1807
0.1085 0.1085 0.1049 0.0893 0.0845 0.0209 0.0209 0.0635 0.0635 0.0410
0.0410 0.0579 0.0546 0.0516 0.0253 0.0458 0.0369 0.0369 0.0342 0.0323
free energy = -0.545729407695E+02 energy without entropy= -0.531376763044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3904312E-03 (-0.6649724E-03)
number of electron 87.9999961 magnetization
augmentation part 1.8725681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2741
2.2564 1.0146 1.0146 0.9634 0.5096 0.5096 0.2940 0.2940 0.2009 0.2009
0.1334 0.1083 0.1083 0.1027 0.0849 0.0770 0.0209 0.0209 0.0253 0.0410
0.0410 0.0643 0.0624 0.0578 0.0517 0.0539 0.0458 0.0369 0.0369 0.0342
0.0323
free energy = -0.545733312007E+02 energy without entropy= -0.531374802109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 33) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6379383E-03 (-0.2509472E-03)
number of electron 87.9999960 magnetization
augmentation part 1.8708092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2857
2.3267 1.4485 1.0244 0.6919 0.6919 0.4273 0.4273 0.3077 0.2275 0.2275
0.1639 0.1085 0.1085 0.1038 0.0879 0.0834 0.0209 0.0209 0.0253 0.0410
0.0410 0.0369 0.0369 0.0323 0.0342 0.0658 0.0622 0.0622 0.0458 0.0556
0.0515 0.0524
free energy = -0.545739691390E+02 energy without entropy= -0.531379839900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1881474E-04 (-0.2749584E-03)
number of electron 87.9999960 magnetization
augmentation part 1.9001694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2804
2.3226 1.4904 1.0192 0.6937 0.6937 0.4277 0.4277 0.3069 0.2248 0.2248
0.1574 0.1089 0.1089 0.0975 0.0975 0.0855 0.0855 0.0209 0.0209 0.0253
0.0410 0.0410 0.0369 0.0369 0.0323 0.0342 0.0636 0.0636 0.0596 0.0458
0.0563 0.0518 0.0521
free energy = -0.545739879537E+02 energy without entropy= -0.531555869858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6165895E-03 (-0.5166710E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9001489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
2.2866 1.5611 0.9765 0.6959 0.6959 0.4244 0.4244 0.3076 0.2401 0.2401
0.2230 0.1851 0.1084 0.1084 0.1078 0.0861 0.0861 0.0209 0.0209 0.0253
0.0410 0.0410 0.0323 0.0342 0.0369 0.0369 0.0646 0.0646 0.0603 0.0575
0.0458 0.0538 0.0518 0.0505
free energy = -0.545746045432E+02 energy without entropy= -0.531565214466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2264376E-03 (-0.4789035E-04)
number of electron 87.9999959 magnetization
augmentation part 1.8974896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2794
2.2482 1.6605 0.9113 0.7228 0.7228 0.4333 0.4333 0.3164 0.2648 0.2648
0.2113 0.2113 0.1444 0.1084 0.1084 0.1034 0.0886 0.0837 0.0209 0.0209
0.0253 0.0410 0.0410 0.0369 0.0369 0.0323 0.0342 0.0663 0.0625 0.0625
0.0458 0.0566 0.0546 0.0517 0.0512
free energy = -0.545748309808E+02 energy without entropy= -0.531544247414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3749150E-03 (-0.3426880E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9015501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.2221 1.8023 0.8457 0.7964 0.7964 0.4222 0.4222 0.4077 0.4077 0.3287
0.2287 0.2287 0.1672 0.1085 0.1085 0.1053 0.0881 0.0833 0.0776 0.0209
0.0209 0.0253 0.0410 0.0410 0.0369 0.0369 0.0323 0.0342 0.0641 0.0641
0.0615 0.0458 0.0566 0.0539 0.0517 0.0509
free energy = -0.545752058958E+02 energy without entropy= -0.531559702774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4274810E-03 (-0.6766179E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9012821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2958
2.1997 1.8802 0.8841 0.8841 0.8514 0.5075 0.5075 0.4183 0.4183 0.3086
0.2314 0.2314 0.1603 0.1603 0.1085 0.1085 0.1063 0.0862 0.0862 0.0209
0.0209 0.0253 0.0410 0.0410 0.0323 0.0369 0.0369 0.0342 0.0659 0.0659
0.0621 0.0621 0.0458 0.0565 0.0541 0.0517 0.0510
free energy = -0.545756333768E+02 energy without entropy= -0.531565400388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 39) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3894392E-03 (-0.7827153E-04)
number of electron 87.9999959 magnetization
augmentation part 1.8987210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
2.2944 2.2944 1.2288 1.2288 0.8673 0.5894 0.5894 0.4250 0.4250 0.2857
0.2857 0.2315 0.2315 0.1695 0.1085 0.1085 0.1059 0.0870 0.0853 0.0209
0.0209 0.0253 0.0410 0.0410 0.0323 0.0342 0.0369 0.0369 0.0722 0.0649
0.0629 0.0629 0.0458 0.0571 0.0555 0.0538 0.0517 0.0509
free energy = -0.545760228160E+02 energy without entropy= -0.531572635608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 40) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6586063E-03 (-0.1012064E-03)
number of electron 87.9999960 magnetization
augmentation part 1.8997658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
2.7018 2.3042 1.1650 1.1650 0.8569 0.6490 0.6490 0.5052 0.4451 0.4451
0.2805 0.2805 0.2294 0.2294 0.1686 0.1085 0.1085 0.1059 0.0870 0.0852
0.0209 0.0209 0.0253 0.0410 0.0410 0.0323 0.0342 0.0369 0.0369 0.0725
0.0641 0.0631 0.0631 0.0458 0.0569 0.0556 0.0538 0.0517 0.0509
free energy = -0.545766814223E+02 energy without entropy= -0.531541364770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6074905E-03 (-0.2732583E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9004395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
2.9368 2.1713 1.0645 1.0645 0.7954 0.7266 0.7266 0.6473 0.5222 0.4201
0.4201 0.2799 0.2799 0.2291 0.2291 0.1689 0.1085 0.1085 0.1059 0.0870
0.0852 0.0209 0.0209 0.0253 0.0410 0.0410 0.0323 0.0342 0.0369 0.0369
0.0725 0.0642 0.0631 0.0631 0.0458 0.0569 0.0556 0.0538 0.0517 0.0509
free energy = -0.545772889128E+02 energy without entropy= -0.531553809969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2846612E-03 (-0.1554197E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9009290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3850
3.3350 2.2741 1.2611 1.2611 1.0044 1.0044 0.6772 0.6159 0.6159 0.4267
0.4267 0.3364 0.2792 0.2792 0.2296 0.2296 0.1688 0.1085 0.1085 0.1059
0.0870 0.0852 0.0209 0.0209 0.0253 0.0410 0.0410 0.0323 0.0342 0.0369
0.0369 0.0725 0.0642 0.0631 0.0631 0.0458 0.0569 0.0556 0.0538 0.0517
0.0509
free energy = -0.545775735740E+02 energy without entropy= -0.531547786266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 43) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2786946E-03 (-0.1829713E-04)
number of electron 87.9999959 magnetization
augmentation part 1.9074675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4095
3.6901 2.3226 1.3947 1.3947 1.1058 1.1058 0.7198 0.6242 0.6242 0.4703
0.4362 0.4362 0.3249 0.2807 0.2807 0.2296 0.2296 0.1688 0.1085 0.1085
0.1059 0.0870 0.0852 0.0209 0.0209 0.0253 0.0410 0.0410 0.0323 0.0342
0.0369 0.0369 0.0725 0.0642 0.0631 0.0631 0.0458 0.0569 0.0556 0.0538
0.0517 0.0509
free energy = -0.545778522686E+02 energy without entropy= -0.531594711089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 44) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1936262E-03 (-0.9422113E-05)
number of electron 87.9999959 magnetization
augmentation part 1.9027105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4315
4.2985 2.3543 1.3925 1.3504 1.3504 1.0215 0.7004 0.7004 0.6402 0.6402
0.4334 0.4334 0.3456 0.3456 0.2800 0.2800 0.2296 0.2296 0.1688 0.1085
0.1085 0.1059 0.0870 0.0852 0.0209 0.0209 0.0253 0.0410 0.0410 0.0323
0.0342 0.0369 0.0369 0.0725 0.0642 0.0631 0.0631 0.0458 0.0569 0.0556
0.0538 0.0517 0.0509
free energy = -0.545780458948E+02 energy without entropy= -0.531577639941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 45) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1155701E-03 (-0.4038515E-05)
number of electron 87.9999959 magnetization
augmentation part 1.9016256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4480
4.6061 2.4480 1.2895 1.2895 1.2648 1.2648 0.8240 0.8240 0.6138 0.6138
0.4588 0.4588 0.4365 0.4365 0.3313 0.2800 0.2800 0.2296 0.2296 0.1688
0.1085 0.1085 0.1059 0.0870 0.0852 0.0209 0.0209 0.0253 0.0410 0.0410
0.0323 0.0342 0.0369 0.0369 0.0725 0.0642 0.0631 0.0631 0.0458 0.0569
0.0556 0.0538 0.0517 0.0509
free energy = -0.545781614648E+02 energy without entropy= -0.531567941628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 46) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.6497638E-04 (-0.1533953E-05)
number of electron 87.9999959 magnetization
augmentation part 1.9006003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4503
4.8913 2.3475 1.5369 1.5369 1.0655 1.0655 0.6831 0.6831 0.6187 0.4563
0.4563 0.3872 0.3337 0.3106 0.2299 0.1922 0.1130 0.0903 0.0849 0.0788
0.0748 0.0129 0.0189 0.0189 0.0208 0.0305 0.0423 0.0423 0.0336 0.0368
0.0368 0.0397 0.0648 0.0618 0.0490 0.0490 0.0520 0.0541 0.0558 0.0569
free energy = -0.545782264412E+02 energy without entropy= -0.531566498499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 47) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4723354E-04 (-0.7613309E-06)
number of electron 87.9999959 magnetization
augmentation part 1.9018346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
5.1857 2.6642 1.6517 1.6517 1.1094 1.1094 0.6720 0.6720 0.6000 0.6000
0.4702 0.4702 0.3499 0.3192 0.3192 0.2293 0.1927 0.1129 0.0903 0.0851
0.0788 0.0750 0.0128 0.0187 0.0187 0.0213 0.0298 0.0326 0.0422 0.0422
0.0367 0.0367 0.0394 0.0646 0.0620 0.0496 0.0496 0.0569 0.0558 0.0525
0.0541
free energy = -0.545782736747E+02 energy without entropy= -0.531572277433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 48) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4109451E-04 (-0.6225935E-06)
number of electron 87.9999959 magnetization
augmentation part 1.9022845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5029
5.7505 2.6920 1.7461 1.7461 1.1873 1.1873 0.7431 0.7431 0.6416 0.6416
0.5343 0.4405 0.4405 0.3444 0.3215 0.3215 0.2280 0.1939 0.1126 0.0903
0.0843 0.0125 0.0192 0.0192 0.0196 0.0791 0.0746 0.0304 0.0433 0.0433
0.0333 0.0369 0.0369 0.0394 0.0647 0.0618 0.0473 0.0499 0.0522 0.0559
0.0540 0.0569
free energy = -0.545783147693E+02 energy without entropy= -0.531574168086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 49) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2299208E-04 (-0.3796801E-06)
number of electron 87.9999959 magnetization
augmentation part 1.9020492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5267
6.0921 3.0340 2.1236 1.4826 1.2626 1.0930 1.0930 0.7272 0.6572 0.6572
0.5567 0.4535 0.4535 0.3538 0.3538 0.3230 0.3067 0.2288 0.1832 0.1130
0.0903 0.0853 0.0125 0.0183 0.0183 0.0190 0.0783 0.0749 0.0303 0.0328
0.0410 0.0410 0.0372 0.0372 0.0377 0.0648 0.0620 0.0503 0.0503 0.0569
0.0556 0.0541 0.0523
free energy = -0.545783377613E+02 energy without entropy= -0.531574549879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 50) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1619573E-04 (-0.3339597E-06)
number of electron 87.9999959 magnetization
augmentation part 1.9019661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
6.5609 3.1156 2.1950 1.4722 1.4722 1.0785 1.0785 0.7733 0.6587 0.6587
0.5484 0.5484 0.4528 0.4528 0.3345 0.3345 0.3477 0.3167 0.2296 0.1878
0.1122 0.0901 0.0125 0.0157 0.0195 0.0195 0.0846 0.0795 0.0737 0.0302
0.0331 0.0364 0.0364 0.0398 0.0420 0.0420 0.0648 0.0615 0.0492 0.0492
0.0523 0.0559 0.0541 0.0569
free energy = -0.545783539571E+02 energy without entropy= -0.531574034448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 51) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.7529062E-05 (-0.1873098E-06)
number of electron 87.9999959 magnetization
augmentation part 1.9019661 magnetization
free energy = -0.545783614861E+02 energy without entropy= -0.531575107363E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0694 2 -94.4442 3 -62.6800 4 -62.0813 5 -62.8995
6 -62.0087 7 -62.0271 8 -62.0455 9 -62.0636 10 -60.1637
11 -80.0161 12 -80.0380 13 -79.8580 14 -79.9466 15 -43.3419
16 -41.7972 17 -41.4738 18 -41.4477 19 -42.5526 20 -41.9501
21 -41.6151 22 -42.9570 23 -42.4162 24 -41.7248 25 -43.2834
26 -43.3499 27 -45.4091 28 -41.6286 29 -41.4298 30 -41.6427
31 -41.4892 32 -41.5010 33 -41.4449 34 -41.5530 35 -41.6092
36 -45.0384 37 -45.2164 38 -43.3076
E-fermi : -5.7639 XC(G=0): -2.0944 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6574 2.00000
2 -20.6525 2.00000
3 -20.6276 2.00000
4 -20.6009 2.00000
5 -16.3240 2.00000
6 -16.3081 2.00000
7 -16.3062 2.00000
8 -16.2814 2.00000
9 -16.0512 2.00000
10 -15.3832 2.00000
11 -14.8964 2.00000
12 -14.8015 2.00000
13 -14.2299 2.00000
14 -12.6975 2.00000
15 -10.6316 2.00000
16 -9.2532 2.00000
17 -8.0663 2.00000
18 -8.0395 2.00000
19 -8.0374 2.00000
20 -8.0306 2.00000
21 -8.0301 2.00000
22 -6.1538 2.01877
23 -6.0227 2.06958
24 -5.9980 2.06995
25 -5.9476 2.02900
26 -5.8825 1.83370
27 -5.8688 1.76646
28 -5.8582 1.70819
29 -5.8535 1.68059
30 -5.8508 1.66413
31 -5.8495 1.65618
32 -5.8457 1.63240
33 -5.8404 1.59769
34 -5.8264 1.50132
35 -5.8225 1.47329
36 -5.8174 1.43502
37 -5.8120 1.39462
38 -5.8109 1.38562
39 -5.8069 1.35454
40 -5.7928 1.24204
41 -5.7896 1.21553
42 -5.7778 1.11762
43 -5.7671 1.02664
44 -5.7668 1.02451
45 -5.7561 0.93435
46 -5.7526 0.90429
47 -5.7412 0.80960
48 -5.7317 0.73119
49 -5.7291 0.71063
50 -5.7258 0.68413
51 -5.7161 0.60803
52 -5.7115 0.57317
53 -5.7086 0.55156
54 -5.6960 0.46073
55 -5.6938 0.44511
56 -5.6899 0.41889
57 -5.6852 0.38759
58 -5.6825 0.37059
59 -5.6718 0.30475
60 -5.6687 0.28669
61 -5.6635 0.25775
62 -5.6619 0.24871
63 -5.6541 0.20859
64 -5.6471 0.17480
65 -5.6109 0.03895
66 -5.5920 -0.00748
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.982 27.889 0.000 0.000 0.000 0.000 0.001 0.000
27.889 38.929 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.001 0.002
0.001 0.001 0.001 8.207 -0.000 0.001 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.500 0.194 -0.023 0.003 0.010 0.003 0.003 -0.001
0.194 0.027 0.010 -0.011 -0.006 0.001 -0.000 -0.001
-0.023 0.010 0.472 -0.027 -0.032 0.029 -0.001 -0.001
0.003 -0.011 -0.027 0.439 0.009 -0.001 0.027 -0.000
0.010 -0.006 -0.032 0.009 0.508 -0.001 -0.000 0.032
0.003 0.001 0.029 -0.001 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.96455 -262.99358 -82.14879 -105.03249 -55.80414 -61.84038
Hartree 747.48706 730.33968 798.49387 -66.57463 -26.99906 -53.01750
E(xc) -296.02065 -295.97139 -295.29562 -0.53354 -0.10821 0.10698
Local -1388.06357 -1335.27846 -1594.47122 176.11403 86.01304 109.24622
n-local -18.93083 -14.79126 -18.65255 4.57234 0.35928 -4.10643
augment 11.55835 11.46634 11.37189 -0.04117 0.09844 0.23314
Kinetic 1162.30222 1146.56742 1162.35859 -7.06783 -3.29305 9.81161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7256770 -14.7549582 -12.4375389 1.4367193 0.2663042 0.4336424
in kB -4.1189477 -4.7757696 -4.0256854 0.4650261 0.0861953 0.1403580
external PRESSURE = -4.3068009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.246E+01 -.329E+00 0.819E+01 -.249E+01 0.223E+00 -.838E+01 0.374E-01 0.144E+00 0.304E+00 -.568E-03 -.214E-03 0.477E-03
-.144E+02 -.137E+02 0.808E+02 0.127E+02 0.122E+02 -.747E+02 0.172E+01 0.154E+01 -.581E+01 0.238E-03 -.999E-04 0.629E-03
-.838E+01 0.297E+02 0.145E+01 0.941E+01 -.327E+02 -.126E+01 -.123E+01 0.359E+01 -.223E+00 -.896E-03 0.963E-04 -.175E-03
0.176E+02 -.176E+02 0.114E+02 -.277E+02 0.306E+02 -.173E+02 0.102E+02 -.130E+02 0.598E+01 -.195E-03 -.146E-03 -.480E-04
-.194E+01 -.531E+01 0.837E+01 0.170E+01 0.518E+01 -.884E+01 0.376E+00 0.191E+00 0.746E+00 -.302E-04 0.454E-03 0.205E-03
0.143E+02 0.291E+01 0.164E+02 -.206E+02 -.469E+01 -.325E+02 0.616E+01 0.173E+01 0.158E+02 -.105E-04 -.122E-03 -.210E-03
0.136E+02 -.176E+02 0.185E+02 -.246E+02 0.267E+02 -.284E+02 0.110E+02 -.917E+01 0.995E+01 0.812E-03 -.286E-03 0.361E-03
0.346E+01 0.159E+01 0.261E+02 -.244E+01 -.446E+01 -.419E+02 -.109E+01 0.302E+01 0.168E+02 -.799E-04 -.151E-03 0.244E-03
-.200E+02 0.655E+01 -.118E+01 0.350E+02 -.930E+01 -.776E+01 -.151E+02 0.278E+01 0.897E+01 -.101E-02 0.710E-03 0.438E-03
0.201E+02 0.170E+02 -.605E+02 -.215E+02 -.184E+02 0.656E+02 0.155E+01 0.157E+01 -.527E+01 0.481E-03 -.193E-03 0.127E-03
-.200E+02 -.461E+01 0.131E+02 0.208E+02 0.395E+01 -.132E+02 -.106E+01 0.787E+00 0.321E+00 0.110E-02 0.133E-02 -.186E-03
-.693E+01 0.320E+02 -.155E+02 0.727E+01 -.324E+02 0.155E+02 -.399E+00 0.762E+00 -.703E-02 0.141E-02 0.140E-02 0.129E-03
0.681E+01 -.555E+01 -.174E+00 -.771E+01 0.620E+01 0.117E+01 0.101E+01 -.745E+00 -.117E+01 -.105E-03 -.701E-03 -.178E-02
0.120E+01 -.165E+02 -.165E+02 -.122E+01 0.165E+02 0.160E+02 0.405E-01 -.319E-02 0.528E+00 -.408E-03 -.100E-02 0.166E-03
0.317E+02 -.458E+01 -.215E+02 -.360E+02 0.539E+01 0.241E+02 0.439E+01 -.835E+00 -.262E+01 0.491E-03 -.729E-04 -.394E-03
-.132E+01 -.232E+01 -.758E+00 0.129E+01 0.224E+01 0.779E+00 0.231E-02 0.234E-01 -.259E-02 -.130E-03 0.154E-03 -.481E-04
0.187E+01 0.229E+01 -.508E+00 -.192E+01 -.231E+01 0.512E+00 0.542E-02 0.705E-02 0.237E-01 -.412E-04 0.118E-04 0.910E-04
0.154E+01 -.156E+01 -.312E+01 -.157E+01 0.141E+01 0.297E+01 0.178E-01 -.158E-01 -.347E-01 -.551E-04 -.158E-04 -.166E-03
0.629E+01 -.166E+02 -.501E+00 -.636E+01 0.171E+02 0.621E+00 0.560E+00 -.280E+01 -.441E+00 -.175E-03 0.557E-03 -.759E-04
0.126E+01 -.661E+01 -.447E+01 -.107E+01 0.632E+01 0.425E+01 -.700E-01 0.701E-01 -.583E-01 0.804E-04 0.625E-03 -.153E-03
-.126E+01 -.420E+01 -.240E+01 0.127E+01 0.417E+01 0.241E+01 -.183E-01 0.108E-01 -.121E-01 0.803E-04 -.595E-04 -.150E-04
0.375E+01 -.631E+01 -.347E+02 -.397E+01 0.697E+01 0.383E+02 0.260E+00 -.832E+00 -.463E+01 -.153E-04 0.159E-04 0.241E-03
0.304E+01 0.148E+01 0.394E+01 -.302E+01 -.184E+01 -.402E+01 -.336E+00 0.220E+01 0.398E+00 -.230E-03 0.404E-03 -.131E-03
0.644E+01 0.175E+01 -.137E+01 -.623E+01 -.173E+01 0.135E+01 -.333E-01 -.959E-02 -.189E-01 0.262E-04 -.549E-04 -.174E-03
-.237E+02 0.193E+02 -.216E+02 0.268E+02 -.220E+02 0.246E+02 -.316E+01 0.285E+01 -.304E+01 -.197E-03 0.291E-03 -.271E-03
-.130E+02 -.371E+01 -.377E+02 0.151E+02 0.419E+01 0.430E+02 -.204E+01 -.398E+00 -.509E+01 0.832E-04 0.266E-05 0.106E-03
0.126E+02 -.138E+01 0.678E+01 -.142E+02 0.152E+01 -.667E+01 0.343E+01 -.216E+00 0.104E+00 -.339E-03 0.129E-03 -.205E-04
0.101E+01 -.266E+00 0.220E+01 -.984E+00 0.208E+00 -.215E+01 0.189E-02 -.349E-02 0.654E-02 0.216E-03 -.140E-03 0.638E-04
0.150E+01 -.369E+00 0.184E+01 -.149E+01 0.388E+00 -.183E+01 0.361E-02 0.137E-01 0.121E-01 0.883E-04 0.605E-04 -.607E-04
-.129E+01 -.269E+01 -.183E+01 0.118E+01 0.247E+01 0.175E+01 0.134E-01 -.367E-02 -.429E-01 0.716E-04 -.640E-04 -.774E-05
0.304E+01 0.987E-01 -.790E+00 -.294E+01 -.466E-01 0.765E+00 0.343E-01 0.171E-01 -.151E-01 -.154E-04 -.384E-05 -.160E-04
-.349E+01 -.516E+00 0.301E+01 0.346E+01 0.384E+00 -.284E+01 -.186E-01 -.858E-02 0.201E-01 -.127E-03 -.921E-04 0.812E-04
-.364E+00 0.437E+00 0.325E+01 0.406E+00 -.438E+00 -.322E+01 -.864E-02 0.111E-01 0.244E-01 0.743E-04 0.601E-04 0.946E-04
0.149E+01 -.265E+01 -.996E+00 -.150E+01 0.264E+01 0.996E+00 -.280E-03 -.380E-02 -.105E-01 -.165E-04 -.217E-05 -.786E-04
-.195E+01 -.400E+01 0.199E+01 0.184E+01 0.408E+01 -.210E+01 -.189E-01 0.194E-02 -.574E-01 -.143E-03 -.178E-03 -.527E-04
-.861E+01 -.419E+01 -.148E+02 0.878E+01 0.415E+01 0.158E+02 -.690E+00 -.188E+00 -.161E+01 -.136E-03 0.115E-03 0.625E-05
-.169E+02 0.147E+01 0.166E+02 0.181E+02 -.169E+01 -.175E+02 -.256E+01 0.412E+00 0.153E+01 -.656E-04 0.145E-03 0.216E-05
-.215E+02 0.294E+02 -.124E+02 0.244E+02 -.332E+02 0.142E+02 -.300E+01 0.388E+01 -.182E+01 -.221E-03 0.192E-03 -.108E-03
-----------------------------------------------------------------------------------------------
-.996E+01 0.264E+01 -.296E+02 -.355E-14 0.711E-14 0.114E-12 0.995E+01 -.265E+01 0.296E+02 0.421E-04 0.315E-02 -.703E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.011918 0.038201 0.107628
20.39616 2.86072 6.62710 0.026167 0.069137 0.288864
8.61800 2.25122 10.73158 -0.203373 0.546179 -0.031152
21.91920 7.82758 1.22534 0.054270 -0.047797 0.028730
2.93363 15.25672 7.76492 0.136987 0.057477 0.275707
3.30967 11.97547 10.46721 -0.142245 -0.052548 -0.283598
15.07834 11.74567 9.24818 0.027777 -0.086938 0.015258
0.67414 9.97998 5.64352 -0.074272 0.149617 1.010214
11.64766 4.83709 3.10134 -0.045509 0.032894 0.029729
19.96335 2.51484 8.27962 0.133027 0.147656 -0.186508
16.75346 5.04177 12.40855 -0.309851 0.128757 0.216307
14.81507 2.52847 0.39029 -0.049402 0.298930 -0.061946
8.83008 7.98488 12.98123 0.104590 -0.092605 -0.176888
8.21924 10.30944 17.19066 0.012015 0.032265 0.038675
10.67939 5.02117 3.68433 0.057399 -0.030268 -0.066535
10.03203 13.96737 1.05628 -0.029131 -0.059420 0.018255
6.07131 3.79684 2.14281 -0.049924 -0.016269 0.027102
3.49813 3.01868 10.66878 -0.014819 -0.173199 -0.192745
7.92759 4.79878 10.76908 0.486425 -2.335308 -0.321478
14.41771 5.72659 14.60553 0.123088 -0.215192 -0.274003
16.70965 9.51415 14.69162 -0.015660 -0.024651 -0.008568
0.61013 10.18933 6.80604 0.039788 -0.170896 -1.003202
8.10626 3.88384 10.64611 -0.317844 1.844206 0.315018
5.10965 7.66132 13.60047 0.176834 0.014204 -0.033116
15.77050 11.12343 9.91443 -0.003768 0.130275 -0.086993
3.72809 12.06163 11.51210 0.086009 0.086135 0.207415
11.82399 7.30259 11.85883 1.835997 -0.067894 0.218513
15.08421 15.04872 6.77789 0.023720 -0.061205 0.053629
17.91344 8.91725 6.54242 0.010295 0.033186 0.023185
-0.36648 6.19141 9.09162 -0.094321 -0.221775 -0.124090
0.31352 9.60003 12.01675 0.133164 0.069289 -0.040325
6.73476 13.72038 8.50610 -0.054614 -0.140095 0.194864
2.31363 2.14557 3.51479 0.033628 0.010808 0.047054
2.27348 12.66820 0.62139 -0.004017 -0.009493 -0.011282
8.25841 11.27520 10.60949 -0.136347 0.083230 -0.160815
12.37133 7.39165 12.79427 -0.522506 -0.233964 -0.612763
12.65429 7.18797 11.43884 -1.388781 0.186319 0.623484
0.57607 6.97921 1.62350 -0.056713 0.080754 -0.063623
-----------------------------------------------------------------------------------
total drift: -0.007906 -0.004076 0.007857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.5783614861 eV
energy without entropy= -53.1575107363 energy(sigma->0) = -54.10474457
d Force = 0.1176010E+00[-0.240E-01, 0.259E+00] d Energy = 0.1166091E+00 0.992E-03
d Force =-0.6260343E+01[-0.493E+01,-0.759E+01] d Ewald =-0.6236401E+01-0.239E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.944E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 31.3283
eigenvalue spectrum of G is181.1657181.1657 21.9656 21.9656 15.2462 15.2462 11.2536 5.7820 5.7820 3.6220
3.6220 1.4340 0.7291 0.7291 0.2158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1321703E-01 (-0.4920750E+00)
number of electron 87.9999992 magnetization
augmentation part 1.9002559 magnetization
free energy = -0.545915709902E+02 energy without entropy= -0.531633893245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1105643E+01 (-0.4818634E+00)
number of electron 88.0000002 magnetization
augmentation part 1.7212530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0435
0.0435
free energy = -0.556972140082E+02 energy without entropy= -0.545068558386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4637789E+00 (-0.2476774E+00)
number of electron 87.9999975 magnetization
augmentation part 2.2260479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0505
0.0775 0.0235
free energy = -0.552334351176E+02 energy without entropy= -0.542935373381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4741821E+00 (-0.1830285E+00)
number of electron 88.0000003 magnetization
augmentation part 1.6992439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0437
0.0854 0.0294 0.0162
free energy = -0.547592529998E+02 energy without entropy= -0.535537046637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2309613E+00 (-0.9116568E-01)
number of electron 87.9999987 magnetization
augmentation part 1.9406153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0411
0.0815 0.0481 0.0205 0.0142
free energy = -0.545282916990E+02 energy without entropy= -0.532926652975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1504719E-01 (-0.6110293E-01)
number of electron 87.9999986 magnetization
augmentation part 1.7807607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0370
0.0769 0.0536 0.0262 0.0153 0.0131
free energy = -0.545132445094E+02 energy without entropy= -0.531354840262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1168618E-02 (-0.3233790E-01)
number of electron 87.9999995 magnetization
augmentation part 2.1090479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0348
0.0771 0.0349 0.0349 0.0314 0.0166 0.0140
free energy = -0.545120758912E+02 energy without entropy= -0.532268005463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9672342E-02 (-0.2257005E-01)
number of electron 87.9999988 magnetization
augmentation part 1.8501262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0621
0.1163 0.1163 0.1176 0.0364 0.0196 0.0153 0.0133
free energy = -0.545217482328E+02 energy without entropy= -0.531051445132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2024273E+00 (-0.6117120E-01)
number of electron 88.0000021 magnetization
augmentation part 1.6857906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0656
0.1496 0.1377 0.1377 0.0373 0.0204 0.0150 0.0131 0.0143
free energy = -0.547241755145E+02 energy without entropy= -0.534145161837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1023202E+00 (-0.1053729E+00)
number of electron 87.9999982 magnetization
augmentation part 2.0256626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0684
0.1605 0.1605 0.1470 0.0510 0.0352 0.0197 0.0151 0.0138 0.0123
free energy = -0.546218553197E+02 energy without entropy= -0.533892697580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.4669660E-01 (-0.2204125E-01)
number of electron 87.9999990 magnetization
augmentation part 1.8716927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0721
0.2121 0.2121 0.0814 0.0814 0.0366 0.0366 0.0198 0.0151 0.0139 0.0124
free energy = -0.545751587214E+02 energy without entropy= -0.531760203274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 12) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2244071E-01 (-0.1370143E-01)
number of electron 87.9999991 magnetization
augmentation part 1.9656406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0811
0.2660 0.2660 0.0871 0.0871 0.0495 0.0405 0.0347 0.0197 0.0151 0.0138
0.0124
free energy = -0.545975994338E+02 energy without entropy= -0.531910279063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 13) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4766649E-03 (-0.1680067E-01)
number of electron 87.9999993 magnetization
augmentation part 1.9028090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.3717 0.3717 0.1148 0.0991 0.0991 0.0441 0.0345 0.0345 0.0197 0.0151
0.0138 0.0124
free energy = -0.545980760986E+02 energy without entropy= -0.531935622637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 14) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4939349E-04 (-0.1084719E-01)
number of electron 87.9999994 magnetization
augmentation part 1.9097679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.4228 0.4228 0.1653 0.0984 0.0984 0.0581 0.0417 0.0361 0.0333 0.0197
0.0151 0.0138 0.0124
free energy = -0.545981254921E+02 energy without entropy= -0.532014786737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6476476E-02 (-0.8411425E-02)
number of electron 87.9999993 magnetization
augmentation part 1.9087113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1107
0.4360 0.4360 0.1912 0.0985 0.0985 0.0793 0.0447 0.0367 0.0354 0.0325
0.0197 0.0151 0.0138 0.0124
free energy = -0.545916490165E+02 energy without entropy= -0.531630617433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 16) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.3265510E-02 (-0.1813524E-02)
number of electron 87.9999993 magnetization
augmentation part 1.9055785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1092
0.4268 0.4268 0.1742 0.1330 0.0988 0.0988 0.0715 0.0426 0.0363 0.0348
0.0326 0.0197 0.0151 0.0138 0.0124
free energy = -0.545883835068E+02 energy without entropy= -0.531736352973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1017696E-02 (-0.7302207E-03)
number of electron 87.9999994 magnetization
augmentation part 1.8996391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1211
0.4374 0.4374 0.2612 0.2612 0.0998 0.0998 0.0846 0.0506 0.0124 0.0138
0.0151 0.0197 0.0425 0.0357 0.0348 0.0321
free energy = -0.545894012029E+02 energy without entropy= -0.531647721028E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1333461E-02 (-0.9785367E-03)
number of electron 87.9999992 magnetization
augmentation part 1.9190498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
0.4681 0.4681 0.2844 0.2844 0.0999 0.0999 0.0897 0.0571 0.0124 0.0138
0.0151 0.0197 0.0451 0.0374 0.0366 0.0349 0.0318
free energy = -0.545907346640E+02 energy without entropy= -0.531744505496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 19) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1199217E-02 (-0.8760949E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9068963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1307
0.4938 0.4938 0.3205 0.3205 0.1489 0.0992 0.0992 0.0807 0.0546 0.0124
0.0138 0.0151 0.0197 0.0428 0.0369 0.0318 0.0348 0.0348
free energy = -0.545895354466E+02 energy without entropy= -0.531717180448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 20) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4238705E-03 (-0.3832883E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9122580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.5752 0.5752 0.3890 0.3890 0.1946 0.0992 0.0992 0.0860 0.0728 0.0516
0.0124 0.0138 0.0151 0.0197 0.0433 0.0318 0.0361 0.0349 0.0349
free energy = -0.545899593171E+02 energy without entropy= -0.531719147616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 21) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4288485E-03 (-0.4323708E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9084678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1650
0.7045 0.7045 0.4415 0.4415 0.2038 0.1637 0.0993 0.0993 0.0845 0.0644
0.0512 0.0124 0.0138 0.0151 0.0197 0.0430 0.0318 0.0363 0.0348 0.0348
free energy = -0.545895304686E+02 energy without entropy= -0.531703325794E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8147308E-03 (-0.4046521E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9057924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1843
0.8709 0.8709 0.5029 0.5029 0.2064 0.2064 0.0993 0.0993 0.0867 0.0727
0.0588 0.0124 0.0138 0.0151 0.0197 0.0505 0.0431 0.0318 0.0363 0.0348
0.0348
free energy = -0.545903451994E+02 energy without entropy= -0.531689206497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2187200E-03 (-0.6894230E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8984932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
1.0318 1.0318 0.5132 0.5132 0.2218 0.2020 0.0993 0.0993 0.1072 0.0818
0.0656 0.0124 0.0138 0.0151 0.0197 0.0509 0.0468 0.0430 0.0363 0.0348
0.0348 0.0318
free energy = -0.545905639194E+02 energy without entropy= -0.531765602270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3062290E-03 (-0.4028546E-03)
number of electron 87.9999993 magnetization
augmentation part 1.9018516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
1.1862 1.1862 0.4960 0.4960 0.2231 0.2038 0.1586 0.0993 0.0993 0.0840
0.0747 0.0604 0.0124 0.0138 0.0151 0.0197 0.0509 0.0432 0.0318 0.0363
0.0348 0.0348 0.0407
free energy = -0.545902576904E+02 energy without entropy= -0.531611370122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1325345E-03 (-0.1619929E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8998989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2099
1.4383 1.0937 0.4943 0.4943 0.2476 0.2476 0.1883 0.0993 0.0993 0.0994
0.0827 0.0661 0.0124 0.0138 0.0151 0.0197 0.0552 0.0502 0.0432 0.0318
0.0348 0.0348 0.0363 0.0389
free energy = -0.545903902248E+02 energy without entropy= -0.531715599327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 26) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2300445E-03 (-0.1660450E-03)
number of electron 87.9999993 magnetization
augmentation part 1.8983797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2073
1.6134 0.9540 0.4945 0.4945 0.2685 0.2685 0.1909 0.0993 0.0993 0.1037
0.0855 0.0636 0.0636 0.0124 0.0138 0.0151 0.0197 0.0508 0.0508 0.0431
0.0318 0.0348 0.0348 0.0363 0.0386
free energy = -0.545906202693E+02 energy without entropy= -0.531659173205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5102847E-04 (-0.5558842E-04)
number of electron 87.9999993 magnetization
augmentation part 1.9020660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2079
1.7520 0.7716 0.4830 0.4830 0.3259 0.3259 0.1744 0.1744 0.0993 0.0993
0.1174 0.0818 0.0722 0.0630 0.0124 0.0138 0.0151 0.0197 0.0521 0.0497
0.0431 0.0318 0.0348 0.0348 0.0363 0.0385
free energy = -0.545905692408E+02 energy without entropy= -0.531695238712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1283647E-03 (-0.4522779E-04)
number of electron 87.9999993 magnetization
augmentation part 1.9018837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2054
1.7893 0.6624 0.4573 0.4573 0.4165 0.4165 0.1849 0.1849 0.0993 0.0993
0.1202 0.0830 0.0668 0.0668 0.0613 0.0124 0.0138 0.0151 0.0197 0.0508
0.0483 0.0431 0.0318 0.0348 0.0348 0.0363 0.0385
free energy = -0.545906976055E+02 energy without entropy= -0.531668518498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2640178E-04 (-0.2029490E-04)
number of electron 87.9999993 magnetization
augmentation part 1.9022613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2073
1.8130 0.5665 0.5096 0.5096 0.4515 0.4515 0.1878 0.1761 0.1761 0.0993
0.0993 0.1011 0.0831 0.0758 0.0656 0.0124 0.0138 0.0151 0.0197 0.0580
0.0515 0.0493 0.0431 0.0318 0.0348 0.0348 0.0363 0.0385
free energy = -0.545906712037E+02 energy without entropy= -0.531688921282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 30) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4110659E-04 (-0.1740367E-04)
number of electron 87.9999993 magnetization
augmentation part 1.9032353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2370
1.8977 0.8478 0.8478 0.5392 0.5392 0.4864 0.2414 0.2414 0.1945 0.0993
0.0993 0.1107 0.0849 0.0733 0.0733 0.0124 0.0138 0.0151 0.0197 0.0625
0.0545 0.0511 0.0490 0.0431 0.0318 0.0348 0.0348 0.0363 0.0385
free energy = -0.545907123103E+02 energy without entropy= -0.531696828718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 31) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2792379E-04 (-0.4101248E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9050175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2397
1.9135 0.9468 0.9468 0.5271 0.5271 0.4986 0.2406 0.2406 0.1927 0.0993
0.0993 0.1179 0.1179 0.0831 0.0716 0.0716 0.0124 0.0138 0.0151 0.0197
0.0628 0.0544 0.0511 0.0490 0.0431 0.0318 0.0348 0.0348 0.0363 0.0385
free energy = -0.545906843865E+02 energy without entropy= -0.531711246015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 32) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1109447E-03 (-0.1890202E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9054794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2597
1.9332 1.0922 1.0922 0.7716 0.4769 0.4769 0.3462 0.3462 0.2152 0.2003
0.0993 0.0993 0.1122 0.0845 0.0731 0.0731 0.0124 0.0138 0.0151 0.0197
0.0632 0.0604 0.0538 0.0511 0.0490 0.0431 0.0318 0.0348 0.0348 0.0363
0.0385
free energy = -0.545907953312E+02 energy without entropy= -0.531717484466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 33) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5354445E-04 (-0.1949581E-04)
number of electron 87.9999992 magnetization
augmentation part 1.9031311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
1.9517 1.0701 1.0701 0.8629 0.4793 0.4793 0.3544 0.3544 0.2162 0.1994
0.0993 0.0993 0.1122 0.0852 0.0740 0.0736 0.0736 0.0124 0.0138 0.0151
0.0197 0.0613 0.0596 0.0538 0.0510 0.0490 0.0431 0.0318 0.0348 0.0348
0.0363 0.0385
free energy = -0.545908488757E+02 energy without entropy= -0.531701246258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 34) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9833298E-05 (-0.7362174E-05)
number of electron 87.9999992 magnetization
augmentation part 1.9031311 magnetization
free energy = -0.545908587090E+02 energy without entropy= -0.531706758455E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0724 2 -94.4481 3 -62.6737 4 -62.0838 5 -62.9027
6 -62.0111 7 -62.0320 8 -62.0510 9 -62.0676 10 -60.1667
11 -80.0213 12 -80.0423 13 -79.8629 14 -79.9499 15 -43.3484
16 -41.8014 17 -41.4774 18 -41.4494 19 -42.6065 20 -41.9671
21 -41.6210 22 -42.9483 23 -42.4647 24 -41.7249 25 -43.2886
26 -43.3554 27 -45.2555 28 -41.6330 29 -41.4344 30 -41.6441
31 -41.4937 32 -41.5099 33 -41.4477 34 -41.5563 35 -41.6147
36 -44.9142 37 -45.0666 38 -43.3137
E-fermi : -5.7670 XC(G=0): -2.0944 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6609 2.00000
2 -20.6561 2.00000
3 -20.6308 2.00000
4 -20.6047 2.00000
5 -16.3296 2.00000
6 -16.3124 2.00000
7 -16.3112 2.00000
8 -16.2863 2.00000
9 -16.0461 2.00000
10 -15.3833 2.00000
11 -14.8425 2.00000
12 -14.7361 2.00000
13 -14.2319 2.00000
14 -12.7001 2.00000
15 -10.6436 2.00000
16 -9.2578 2.00000
17 -8.0690 2.00000
18 -8.0425 2.00000
19 -8.0404 2.00000
20 -8.0335 2.00000
21 -8.0327 2.00000
22 -6.1575 2.01856
23 -6.0290 2.06893
24 -5.9955 2.06859
25 -5.9507 2.02901
26 -5.8841 1.82711
27 -5.8728 1.77109
28 -5.8612 1.70746
29 -5.8566 1.68055
30 -5.8535 1.66170
31 -5.8526 1.65646
32 -5.8490 1.63336
33 -5.8435 1.59822
34 -5.8295 1.50187
35 -5.8258 1.47449
36 -5.8205 1.43577
37 -5.8151 1.39435
38 -5.8143 1.38798
39 -5.8099 1.35427
40 -5.7957 1.24031
41 -5.7924 1.21320
42 -5.7813 1.12076
43 -5.7700 1.02590
44 -5.7697 1.02304
45 -5.7596 0.93743
46 -5.7557 0.90512
47 -5.7448 0.81365
48 -5.7356 0.73765
49 -5.7330 0.71685
50 -5.7281 0.67757
51 -5.7194 0.60944
52 -5.7146 0.57323
53 -5.7116 0.55081
54 -5.6992 0.46137
55 -5.6967 0.44413
56 -5.6929 0.41840
57 -5.6883 0.38759
58 -5.6857 0.37122
59 -5.6750 0.30562
60 -5.6720 0.28778
61 -5.6663 0.25619
62 -5.6650 0.24917
63 -5.6572 0.20825
64 -5.6504 0.17554
65 -5.6128 0.03567
66 -5.5909 -0.01569
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.983 27.889 0.000 0.000 0.000 0.000 0.001 0.000
27.889 38.929 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.207 0.001 0.001
0.000 0.000 0.000 4.398 -0.000 0.001 8.208 -0.000
0.000 0.000 0.000 -0.000 4.397 0.001 -0.000 8.206
0.000 0.001 8.207 0.001 0.001 15.325 0.002 0.002
0.001 0.001 0.001 8.208 -0.000 0.002 15.327 -0.000
0.000 0.000 0.001 -0.000 8.206 0.002 -0.000 15.323
total augmentation occupancy for first ion, spin component: 1
1.500 0.194 -0.024 0.003 0.009 0.003 0.003 -0.001
0.194 0.027 0.010 -0.012 -0.006 0.001 -0.000 -0.000
-0.024 0.010 0.473 -0.026 -0.032 0.029 -0.001 -0.001
0.003 -0.012 -0.026 0.439 0.009 -0.001 0.027 -0.000
0.009 -0.006 -0.032 0.009 0.508 -0.001 -0.000 0.032
0.003 0.001 0.029 -0.001 -0.001 0.002 0.000 0.000
0.003 -0.000 -0.001 0.027 -0.000 0.000 0.002 -0.000
-0.001 -0.000 -0.001 -0.000 0.032 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -237.53448 -263.50961 -80.67150 -105.20073 -54.42919 -61.71697
Hartree 747.92260 729.84478 799.40377 -66.44689 -26.55009 -53.12054
E(xc) -296.03075 -295.96512 -295.28797 -0.53696 -0.10529 0.10557
Local -1387.87804 -1334.22516 -1596.79011 176.13193 84.24878 109.23626
n-local -18.94901 -14.88425 -18.70027 4.56280 0.42388 -4.06956
augment 11.56971 11.48413 11.38935 -0.03997 0.09455 0.23317
Kinetic 1162.43351 1146.67944 1162.31383 -7.04154 -3.42944 9.78293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5601636 -14.6694938 -12.4366047 1.4286362 0.2532047 0.4508639
in kB -4.0653756 -4.7481071 -4.0253831 0.4624098 0.0819553 0.1459321
external PRESSURE = -4.2796219 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.251E+01 -.323E+00 0.813E+01 -.253E+01 0.229E+00 -.832E+01 0.398E-01 0.142E+00 0.303E+00 -.373E-02 -.110E-01 0.741E-04
-.141E+02 -.129E+02 0.810E+02 0.124E+02 0.115E+02 -.749E+02 0.168E+01 0.146E+01 -.582E+01 0.848E-02 -.166E-02 -.531E-02
-.854E+01 0.302E+02 0.141E+01 0.963E+01 -.334E+02 -.120E+01 -.129E+01 0.375E+01 -.229E+00 -.643E-02 0.539E-02 -.590E-02
0.176E+02 -.176E+02 0.114E+02 -.277E+02 0.306E+02 -.174E+02 0.102E+02 -.130E+02 0.599E+01 0.960E-03 -.153E-02 0.395E-02
-.188E+01 -.543E+01 0.841E+01 0.163E+01 0.528E+01 -.889E+01 0.383E+00 0.192E+00 0.778E+00 0.235E-02 0.138E-01 -.625E-02
0.143E+02 0.323E+01 0.164E+02 -.206E+02 -.518E+01 -.324E+02 0.613E+01 0.189E+01 0.158E+02 -.155E-03 0.269E-02 -.773E-02
0.136E+02 -.177E+02 0.185E+02 -.245E+02 0.268E+02 -.284E+02 0.109E+02 -.920E+01 0.997E+01 -.639E-03 0.206E-02 0.137E-02
0.341E+01 0.142E+01 0.260E+02 -.239E+01 -.418E+01 -.418E+02 -.111E+01 0.291E+01 0.169E+02 0.473E-02 -.766E-03 0.477E-03
-.200E+02 0.663E+01 -.118E+01 0.351E+02 -.941E+01 -.778E+01 -.151E+02 0.280E+01 0.898E+01 -.628E-02 -.619E-03 0.779E-02
0.197E+02 0.163E+02 -.607E+02 -.211E+02 -.176E+02 0.658E+02 0.152E+01 0.150E+01 -.530E+01 0.599E-02 -.249E-02 -.150E-02
-.201E+02 -.467E+01 0.131E+02 0.208E+02 0.401E+01 -.132E+02 -.106E+01 0.782E+00 0.330E+00 0.498E-02 0.162E-02 -.396E-02
-.685E+01 0.320E+02 -.156E+02 0.720E+01 -.325E+02 0.155E+02 -.398E+00 0.777E+00 -.898E-02 -.118E-03 -.643E-02 0.441E-02
0.711E+01 -.571E+01 -.254E+00 -.801E+01 0.638E+01 0.126E+01 0.102E+01 -.753E+00 -.116E+01 -.932E-02 -.108E-01 -.180E-01
0.124E+01 -.165E+02 -.163E+02 -.125E+01 0.166E+02 0.158E+02 0.373E-01 -.932E-02 0.531E+00 -.139E-01 -.998E-02 0.142E-01
0.317E+02 -.462E+01 -.216E+02 -.361E+02 0.543E+01 0.241E+02 0.439E+01 -.843E+00 -.263E+01 -.155E-02 -.417E-03 0.223E-02
-.129E+01 -.230E+01 -.748E+00 0.126E+01 0.221E+01 0.769E+00 0.216E-02 0.235E-01 -.253E-02 -.343E-03 0.282E-02 -.952E-03
0.188E+01 0.229E+01 -.510E+00 -.193E+01 -.231E+01 0.512E+00 0.527E-02 0.697E-02 0.237E-01 -.159E-02 -.266E-03 0.156E-02
0.152E+01 -.160E+01 -.314E+01 -.156E+01 0.144E+01 0.298E+01 0.178E-01 -.166E-01 -.354E-01 0.318E-02 0.722E-03 -.118E-02
0.615E+01 -.167E+02 -.486E+00 -.621E+01 0.171E+02 0.612E+00 0.523E+00 -.277E+01 -.440E+00 -.350E-03 -.801E-02 -.542E-02
0.128E+01 -.664E+01 -.444E+01 -.108E+01 0.635E+01 0.423E+01 -.678E-01 0.681E-01 -.563E-01 -.119E-02 0.153E-02 0.645E-03
-.126E+01 -.420E+01 -.240E+01 0.127E+01 0.416E+01 0.240E+01 -.178E-01 0.108E-01 -.118E-01 0.546E-03 0.712E-03 0.314E-03
0.380E+01 -.606E+01 -.347E+02 -.402E+01 0.669E+01 0.383E+02 0.265E+00 -.798E+00 -.462E+01 0.141E-02 -.141E-02 -.792E-02
0.347E+01 0.106E+01 0.401E+01 -.348E+01 -.135E+01 -.409E+01 -.281E+00 0.214E+01 0.402E+00 0.482E-02 -.218E-01 -.480E-02
0.639E+01 0.172E+01 -.136E+01 -.619E+01 -.169E+01 0.134E+01 -.337E-01 -.961E-02 -.188E-01 -.176E-02 -.288E-02 -.953E-03
-.236E+02 0.193E+02 -.217E+02 0.267E+02 -.221E+02 0.246E+02 -.315E+01 0.286E+01 -.305E+01 0.128E-03 0.652E-03 0.587E-03
-.130E+02 -.404E+01 -.378E+02 0.151E+02 0.457E+01 0.430E+02 -.203E+01 -.448E+00 -.509E+01 0.447E-02 0.171E-02 0.942E-02
0.123E+02 -.158E+01 0.653E+01 -.138E+02 0.175E+01 -.637E+01 0.339E+01 -.252E+00 0.519E-01 0.510E-02 -.187E-02 -.100E-02
0.101E+01 -.259E+00 0.219E+01 -.991E+00 0.202E+00 -.215E+01 0.205E-02 -.339E-02 0.638E-02 -.179E-03 0.377E-03 0.310E-03
0.149E+01 -.366E+00 0.184E+01 -.149E+01 0.385E+00 -.183E+01 0.379E-02 0.138E-01 0.120E-01 0.814E-03 0.176E-03 -.553E-03
-.129E+01 -.263E+01 -.180E+01 0.118E+01 0.242E+01 0.172E+01 0.140E-01 -.242E-02 -.419E-01 0.206E-02 -.759E-03 -.815E-03
0.303E+01 0.935E-01 -.798E+00 -.293E+01 -.413E-01 0.772E+00 0.343E-01 0.171E-01 -.151E-01 -.951E-03 -.939E-03 0.191E-04
-.351E+01 -.537E+00 0.301E+01 0.348E+01 0.395E+00 -.283E+01 -.186E-01 -.930E-02 0.205E-01 0.105E-02 0.389E-02 -.127E-03
-.362E+00 0.445E+00 0.322E+01 0.404E+00 -.446E+00 -.320E+01 -.856E-02 0.112E-01 0.241E-01 0.111E-02 0.724E-03 0.121E-02
0.148E+01 -.264E+01 -.993E+00 -.148E+01 0.263E+01 0.991E+00 -.277E-03 -.379E-02 -.105E-01 -.316E-03 0.145E-02 0.157E-02
-.196E+01 -.393E+01 0.193E+01 0.184E+01 0.402E+01 -.204E+01 -.198E-01 0.261E-02 -.577E-01 0.144E-04 -.186E-03 -.255E-02
-.879E+01 -.423E+01 -.147E+02 0.894E+01 0.419E+01 0.156E+02 -.696E+00 -.185E+00 -.158E+01 0.137E-02 -.109E-02 -.309E-02
-.167E+02 0.172E+01 0.168E+02 0.178E+02 -.196E+01 -.177E+02 -.250E+01 0.445E+00 0.155E+01 -.163E-02 -.330E-03 0.122E-02
-.215E+02 0.294E+02 -.125E+02 0.244E+02 -.332E+02 0.142E+02 -.301E+01 0.388E+01 -.183E+01 0.296E-02 -.367E-02 0.250E-02
-----------------------------------------------------------------------------------------------
-.981E+01 0.270E+01 -.296E+02 -.391E-13 0.142E-13 0.444E-13 0.980E+01 -.264E+01 0.297E+02 0.606E-02 -.486E-01 -.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.012402 0.037621 0.107249
20.38469 2.84967 6.62141 0.021958 0.071695 0.303101
8.61854 2.26556 10.73395 -0.205091 0.553802 -0.028646
21.91927 7.82699 1.22513 0.050936 -0.043386 0.027390
2.94328 15.25500 7.77502 0.138190 0.057619 0.286372
3.30588 11.97336 10.46168 -0.142904 -0.050949 -0.288335
15.08046 11.74628 9.24756 0.023315 -0.084529 0.012009
0.67446 9.98211 5.64179 -0.077183 0.146695 1.037512
11.64708 4.83661 3.10149 -0.037926 0.030456 0.025305
19.95986 2.52193 8.28028 0.135730 0.146068 -0.205262
16.75891 5.03579 12.41330 -0.310931 0.128455 0.217659
14.81687 2.52993 0.38818 -0.049723 0.304082 -0.063713
8.84224 7.97562 12.98486 0.118123 -0.096968 -0.175612
8.22861 10.30234 17.20326 0.011849 0.031106 0.037737
10.67956 5.02200 3.68453 0.049039 -0.028689 -0.061579
10.03423 13.97032 1.05615 -0.028265 -0.057950 0.017988
6.07136 3.79688 2.14258 -0.050537 -0.016627 0.027249
3.49256 3.01489 10.65980 -0.015661 -0.180281 -0.198701
7.93308 4.79590 10.76993 0.461107 -2.322428 -0.319868
14.42038 5.72333 14.60291 0.131577 -0.224974 -0.268661
16.70981 9.51465 14.69183 -0.015300 -0.024709 -0.008159
0.60870 10.18394 6.80707 0.042851 -0.169062 -1.030558
8.10218 3.87605 10.64556 -0.288734 1.825821 0.315967
5.10881 7.66148 13.60083 0.170796 0.012992 -0.031737
15.76955 11.12220 9.91482 -0.000543 0.126266 -0.082968
3.72299 12.06971 11.50587 0.086182 0.088864 0.209075
11.82340 7.30961 11.86480 1.804969 -0.087090 0.207543
15.08391 15.04988 6.77702 0.023717 -0.060561 0.053198
17.91372 8.91700 6.54210 0.010154 0.033096 0.023311
-0.35779 6.19881 9.10130 -0.091907 -0.213378 -0.118776
0.31150 9.60044 12.01693 0.132763 0.068239 -0.041060
6.73601 13.71397 8.50607 -0.052204 -0.147395 0.199395
2.31405 2.14745 3.51076 0.034168 0.011383 0.044801
2.27360 12.66833 0.62200 -0.004140 -0.009642 -0.011056
8.25535 11.28569 10.60311 -0.141235 0.093561 -0.168667
12.36532 7.40017 12.80309 -0.546702 -0.228491 -0.625803
12.64067 7.18233 11.42440 -1.347479 0.203301 0.637901
0.57595 6.97931 1.62415 -0.053361 0.075987 -0.061601
-----------------------------------------------------------------------------------
total drift: -0.004290 0.002485 0.003904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.5908587090 eV
energy without entropy= -53.1706758455 energy(sigma->0) = -54.11746442
d Force = 0.1244234E-01[ 0.123E-01, 0.126E-01] d Energy = 0.1249722E-01-0.549E-04
d Force =-0.3913291E+00[-0.387E+00,-0.396E+00] d Ewald =-0.3913195E+00-0.966E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.935E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.7789
eigenvalue spectrum of G is146.3564146.3564 20.8491 20.8491 14.7737 14.7737 5.7124 5.7124 3.7207 3.7207
1.4954 0.6488 0.6488 0.6683 0.3981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4384618E+00 (-0.2449323E+02)
number of electron 87.9999977 magnetization
augmentation part 1.9091013 magnetization
free energy = -0.541523871077E+02 energy without entropy= -0.527906548210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2854902E+02 (-0.1097575E+02)
number of electron 88.0000051 magnetization
augmentation part 1.4103616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1021
0.1021
free energy = -0.827014085297E+02 energy without entropy= -0.825494450671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.1923244E+02 (-0.3215461E+01)
number of electron 88.0000018 magnetization
augmentation part 1.1946298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0783
0.0783 0.0783
free energy = -0.634689673041E+02 energy without entropy= -0.631591157141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2831892E+01 (-0.4490245E+01)
number of electron 87.9999984 magnetization
augmentation part 2.8446120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0860
0.0930 0.0930 0.0720
free energy = -0.606370750545E+02 energy without entropy= -0.603274001944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.4486387E+01 (-0.2036626E+01)
number of electron 87.9999972 magnetization
augmentation part 1.5758094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0819
0.1135 0.1135 0.0630 0.0378
free energy = -0.561506880152E+02 energy without entropy= -0.555251016089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1489039E+01 (-0.1177854E+01)
number of electron 87.9999993 magnetization
augmentation part 2.3736746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0751
0.1072 0.1072 0.0630 0.0630 0.0350
free energy = -0.546616486269E+02 energy without entropy= -0.542093658205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5619789E+00 (-0.2629698E+00)
number of electron 88.0000001 magnetization
augmentation part 2.0816356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0761
0.1186 0.1186 0.0630 0.0630 0.0621 0.0313
free energy = -0.540996697385E+02 energy without entropy= -0.533853720905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.8213791E-01 (-0.2974721E+00)
number of electron 87.9999997 magnetization
augmentation part 2.0922927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0864
0.1511 0.1511 0.0769 0.0769 0.0697 0.0514 0.0276
free energy = -0.540175318315E+02 energy without entropy= -0.530725712532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4007778E+00 (-0.2517972E+00)
number of electron 87.9999993 magnetization
augmentation part 1.8007183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0885
0.1596 0.1596 0.0847 0.0847 0.0796 0.0796 0.0342 0.0259
free energy = -0.544183096673E+02 energy without entropy= -0.535029193278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4856372E+00 (-0.4534180E+00)
number of electron 87.9999988 magnetization
augmentation part 2.2294318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0975
0.2312 0.1560 0.1560 0.0817 0.0817 0.0647 0.0532 0.0284 0.0248
free energy = -0.549039468374E+02 energy without entropy= -0.539323448797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1742935E+00 (-0.3293991E+00)
number of electron 87.9999974 magnetization
augmentation part 1.4697993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0969
0.2555 0.1620 0.1620 0.0790 0.0790 0.0730 0.0730 0.0331 0.0285 0.0244
free energy = -0.547296533235E+02 energy without entropy= -0.535424300271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3218925E+00 (-0.2920218E+00)
number of electron 87.9999995 magnetization
augmentation part 1.7542403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0998
0.3066 0.1622 0.1622 0.1039 0.0788 0.0788 0.0614 0.0614 0.0295 0.0287
0.0245
free energy = -0.544077608192E+02 energy without entropy= -0.533176264003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8156895E-01 (-0.1452899E+00)
number of electron 87.9999982 magnetization
augmentation part 2.1841125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1126
0.3066 0.3066 0.1514 0.1514 0.0760 0.0760 0.0781 0.0781 0.0461 0.0287
0.0274 0.0248
free energy = -0.543261918685E+02 energy without entropy= -0.530926042290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1047213E+00 (-0.1413555E+00)
number of electron 87.9999991 magnetization
augmentation part 1.5888436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.3887 0.3887 0.1578 0.1578 0.0801 0.0801 0.0736 0.0736 0.0725 0.0424
0.0281 0.0281 0.0248
free energy = -0.544309131635E+02 energy without entropy= -0.530831718033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 15) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4482637E-01 (-0.1533696E+00)
number of electron 87.9999980 magnetization
augmentation part 1.8428288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1346
0.4664 0.4664 0.1599 0.1599 0.1601 0.0789 0.0789 0.0711 0.0711 0.0485
0.0421 0.0281 0.0281 0.0247
free energy = -0.543860867940E+02 energy without entropy= -0.530544823988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 16) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.9457323E-01 (-0.1368836E+00)
number of electron 87.9999989 magnetization
augmentation part 1.7045298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
0.5159 0.5159 0.2418 0.1573 0.1573 0.0785 0.0785 0.0717 0.0717 0.0645
0.0462 0.0378 0.0281 0.0281 0.0247
free energy = -0.544806600254E+02 energy without entropy= -0.532248085320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 17) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1139533E+00 (-0.1426251E+00)
number of electron 87.9999981 magnetization
augmentation part 1.7395695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.5127 0.5127 0.2815 0.1566 0.1566 0.1036 0.0791 0.0791 0.0703 0.0703
0.0568 0.0437 0.0247 0.0281 0.0281 0.0366
free energy = -0.543667067094E+02 energy without entropy= -0.531075036170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3689661E-01 (-0.5747936E-01)
number of electron 87.9999983 magnetization
augmentation part 1.9775233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1441
0.5267 0.5267 0.3512 0.1579 0.1579 0.1449 0.0785 0.0785 0.0846 0.0657
0.0657 0.0498 0.0441 0.0247 0.0281 0.0281 0.0367
free energy = -0.543298101002E+02 energy without entropy= -0.530170606980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4427407E-03 (-0.4366958E-01)
number of electron 87.9999985 magnetization
augmentation part 1.9710575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1552
0.6264 0.6264 0.2837 0.2837 0.1572 0.1572 0.0787 0.0787 0.0810 0.0742
0.0742 0.0624 0.0463 0.0463 0.0247 0.0281 0.0281 0.0362
free energy = -0.543293673595E+02 energy without entropy= -0.530288243429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 20) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2509827E-01 (-0.2457715E-01)
number of electron 87.9999993 magnetization
augmentation part 1.8793358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1669
0.7345 0.7345 0.3229 0.3229 0.1565 0.1565 0.0951 0.0951 0.0788 0.0788
0.0657 0.0657 0.0514 0.0514 0.0443 0.0247 0.0281 0.0281 0.0365
free energy = -0.543544656292E+02 energy without entropy= -0.529593581483E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4108071E-02 (-0.3108815E-01)
number of electron 87.9999992 magnetization
augmentation part 1.7670821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1746
0.8171 0.8171 0.3581 0.3581 0.1572 0.1572 0.1116 0.1116 0.0786 0.0786
0.0675 0.0675 0.0619 0.0469 0.0469 0.0247 0.0281 0.0281 0.0364 0.0389
free energy = -0.543585737006E+02 energy without entropy= -0.529221684943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 22) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1375817E-01 (-0.2293948E-01)
number of electron 87.9999985 magnetization
augmentation part 1.8748075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1808
0.8900 0.8900 0.3799 0.3799 0.1575 0.1575 0.1251 0.1251 0.0787 0.0787
0.0892 0.0695 0.0695 0.0578 0.0467 0.0467 0.0247 0.0281 0.0281 0.0362
0.0378
free energy = -0.543448155263E+02 energy without entropy= -0.530167022535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1444785E-01 (-0.2666722E-01)
number of electron 87.9999981 magnetization
augmentation part 1.9122446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1882
0.9768 0.9768 0.3691 0.3691 0.2484 0.1572 0.1572 0.1177 0.1177 0.0786
0.0786 0.0690 0.0690 0.0562 0.0525 0.0467 0.0467 0.0247 0.0281 0.0281
0.0363 0.0356
free energy = -0.543592633788E+02 energy without entropy= -0.529963072577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.2636478E-01 (-0.1903435E-01)
number of electron 87.9999989 magnetization
augmentation part 1.9571244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
1.0531 1.0531 0.4065 0.4065 0.2308 0.1573 0.1573 0.1264 0.1037 0.1037
0.0786 0.0786 0.0678 0.0678 0.0552 0.0504 0.0457 0.0457 0.0247 0.0281
0.0281 0.0362 0.0359
free energy = -0.543328986023E+02 energy without entropy= -0.529928856298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8310323E-02 (-0.1613675E-01)
number of electron 87.9999983 magnetization
augmentation part 1.9610855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
1.1434 1.1434 0.4386 0.4386 0.1572 0.1572 0.1904 0.1904 0.1179 0.1179
0.0786 0.0786 0.0685 0.0685 0.0638 0.0503 0.0503 0.0247 0.0281 0.0281
0.0440 0.0429 0.0363 0.0355
free energy = -0.543412089254E+02 energy without entropy= -0.530233466859E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.6073251E-02 (-0.7424084E-02)
number of electron 87.9999985 magnetization
augmentation part 1.9239355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2080
1.2025 1.2025 0.4793 0.4793 0.2466 0.2466 0.1572 0.1572 0.1176 0.1176
0.1009 0.0786 0.0786 0.0682 0.0682 0.0608 0.0247 0.0281 0.0281 0.0495
0.0495 0.0454 0.0418 0.0362 0.0356
free energy = -0.543351356746E+02 energy without entropy= -0.529632540329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1096055E-01 (-0.7207719E-02)
number of electron 87.9999983 magnetization
augmentation part 1.8927885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2136
1.2354 1.2354 0.5415 0.5415 0.2857 0.2857 0.1573 0.1573 0.1264 0.1145
0.1145 0.0786 0.0786 0.0681 0.0681 0.0691 0.0574 0.0499 0.0499 0.0247
0.0281 0.0281 0.0448 0.0418 0.0362 0.0356
free energy = -0.543460962206E+02 energy without entropy= -0.529453623926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.5359313E-02 (-0.7411203E-02)
number of electron 87.9999984 magnetization
augmentation part 1.9113975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
1.2472 1.2472 0.5711 0.5711 0.2892 0.2892 0.1573 0.1573 0.1134 0.1134
0.1156 0.1156 0.0786 0.0786 0.0683 0.0683 0.0643 0.0247 0.0281 0.0281
0.0543 0.0499 0.0499 0.0452 0.0416 0.0362 0.0356
free energy = -0.543407369078E+02 energy without entropy= -0.529613819319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3349509E-02 (-0.4236014E-02)
number of electron 87.9999986 magnetization
augmentation part 1.9034058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2128
1.2529 1.2529 0.6032 0.6032 0.3009 0.3009 0.1573 0.1573 0.1511 0.1511
0.1141 0.1141 0.0786 0.0786 0.0684 0.0684 0.0666 0.0585 0.0247 0.0281
0.0281 0.0494 0.0494 0.0362 0.0356 0.0454 0.0417 0.0427
free energy = -0.543440864167E+02 energy without entropy= -0.529518859033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3528516E-03 (-0.2745289E-02)
number of electron 87.9999984 magnetization
augmentation part 1.9129182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
1.2651 1.2651 0.6252 0.6252 0.3114 0.3114 0.1573 0.1573 0.1587 0.1587
0.1193 0.1193 0.0786 0.0786 0.0820 0.0682 0.0682 0.0593 0.0593 0.0247
0.0281 0.0281 0.0498 0.0498 0.0362 0.0356 0.0441 0.0428 0.0406
free energy = -0.543444392683E+02 energy without entropy= -0.529579110477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7891553E-03 (-0.1408323E-02)
number of electron 87.9999984 magnetization
augmentation part 1.9132339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
1.2727 1.2727 0.6295 0.6295 0.3036 0.3036 0.2080 0.2080 0.1572 0.1572
0.1245 0.1108 0.1108 0.0786 0.0786 0.0786 0.0685 0.0685 0.0632 0.0571
0.0247 0.0281 0.0281 0.0497 0.0497 0.0449 0.0362 0.0356 0.0418 0.0400
free energy = -0.543452284236E+02 energy without entropy= -0.529557249106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1514462E-02 (-0.1441821E-02)
number of electron 87.9999985 magnetization
augmentation part 1.9050910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2183
1.2758 1.2758 0.5974 0.5974 0.4260 0.4260 0.2628 0.2628 0.1573 0.1573
0.1214 0.1214 0.1117 0.1117 0.0786 0.0786 0.0684 0.0684 0.0718 0.0601
0.0570 0.0247 0.0281 0.0281 0.0497 0.0497 0.0447 0.0362 0.0356 0.0419
0.0400
free energy = -0.543467428854E+02 energy without entropy= -0.529471930888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1038169E-02 (-0.1289430E-02)
number of electron 87.9999985 magnetization
augmentation part 1.9062834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
1.2717 1.2717 0.5683 0.5683 0.5731 0.5731 0.2987 0.2987 0.1573 0.1573
0.1585 0.1585 0.1143 0.1143 0.0786 0.0786 0.0957 0.0683 0.0683 0.0718
0.0604 0.0573 0.0247 0.0281 0.0281 0.0497 0.0497 0.0447 0.0356 0.0362
0.0419 0.0399
free energy = -0.543477810548E+02 energy without entropy= -0.529459126789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1745081E-02 (-0.1125607E-02)
number of electron 87.9999984 magnetization
augmentation part 1.9131707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
1.2801 1.2801 0.8091 0.8091 0.5414 0.5414 0.3555 0.3555 0.1982 0.1573
0.1573 0.1466 0.1141 0.1141 0.0786 0.0786 0.1018 0.0684 0.0684 0.0711
0.0663 0.0247 0.0281 0.0281 0.0595 0.0574 0.0497 0.0497 0.0447 0.0362
0.0356 0.0419 0.0400
free energy = -0.543495261355E+02 energy without entropy= -0.529462464242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6084260E-03 (-0.1081645E-02)
number of electron 87.9999984 magnetization
augmentation part 1.9194820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.3196 1.3196 0.9607 0.9607 0.5206 0.5206 0.3903 0.3903 0.1573 0.1573
0.1882 0.1882 0.1400 0.1132 0.1132 0.0786 0.0786 0.1008 0.0684 0.0684
0.0716 0.0247 0.0281 0.0281 0.0615 0.0595 0.0573 0.0497 0.0497 0.0447
0.0362 0.0356 0.0419 0.0400
free energy = -0.543501345615E+02 energy without entropy= -0.529512069010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2172404E-02 (-0.1169634E-02)
number of electron 87.9999985 magnetization
augmentation part 1.9191498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
1.7975 1.7975 0.9666 0.9666 0.5356 0.5356 0.4551 0.4551 0.2932 0.2188
0.1573 0.1573 0.1433 0.1136 0.1136 0.0786 0.0786 0.1022 0.0684 0.0684
0.0755 0.0709 0.0247 0.0281 0.0281 0.0610 0.0563 0.0563 0.0497 0.0497
0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543523069651E+02 energy without entropy= -0.529549144126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1639490E-02 (-0.1812640E-02)
number of electron 87.9999986 magnetization
augmentation part 1.8797339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2766
1.8080 1.8080 0.8934 0.8934 0.5702 0.5436 0.5436 0.3712 0.3712 0.2142
0.1573 0.1573 0.1534 0.1534 0.1134 0.1134 0.0786 0.0786 0.1018 0.0684
0.0684 0.0740 0.0703 0.0247 0.0281 0.0281 0.0609 0.0567 0.0555 0.0497
0.0497 0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543539464556E+02 energy without entropy= -0.529308817326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4484612E-03 (-0.1493427E-02)
number of electron 87.9999986 magnetization
augmentation part 1.9056463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2737
1.7608 1.7608 0.8313 0.8313 0.6245 0.6245 0.5078 0.3849 0.3849 0.2727
0.1573 0.1573 0.1919 0.1750 0.1435 0.1135 0.1135 0.0786 0.0786 0.1022
0.0684 0.0684 0.0740 0.0702 0.0247 0.0281 0.0281 0.0609 0.0567 0.0556
0.0497 0.0497 0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543534979944E+02 energy without entropy= -0.529425400299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3054436E-03 (-0.6235767E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8978536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
1.7593 1.7593 0.8209 0.8209 0.6334 0.6334 0.5032 0.3797 0.3797 0.2690
0.1573 0.1573 0.1872 0.1872 0.1414 0.1135 0.1135 0.0786 0.0786 0.1023
0.0684 0.0684 0.0737 0.0701 0.0247 0.0281 0.0281 0.0660 0.0609 0.0567
0.0555 0.0497 0.0497 0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543538034379E+02 energy without entropy= -0.529387550400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6976534E-03 (-0.4842083E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8973380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
1.7617 1.7617 0.8289 0.8289 0.6293 0.6293 0.5040 0.3881 0.3881 0.2779
0.1573 0.1573 0.1908 0.1785 0.0953 0.1429 0.1135 0.1135 0.0786 0.0786
0.1023 0.0684 0.0684 0.0731 0.0731 0.0701 0.0247 0.0281 0.0281 0.0609
0.0567 0.0556 0.0497 0.0497 0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543545010913E+02 energy without entropy= -0.529356075425E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 41) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3141567E-03 (-0.2773436E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8970223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
1.7590 1.7590 0.8279 0.8279 0.6221 0.6221 0.5107 0.3892 0.3892 0.2801
0.2109 0.2109 0.2032 0.1573 0.1573 0.1594 0.1451 0.1135 0.1135 0.0786
0.0786 0.1022 0.0684 0.0684 0.0738 0.0705 0.0685 0.0247 0.0281 0.0281
0.0609 0.0567 0.0556 0.0497 0.0497 0.0447 0.0362 0.0356 0.0419 0.0400
free energy = -0.543548152481E+02 energy without entropy= -0.529359254409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 42) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2898754E-03 (-0.1557943E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8978142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2871
1.7747 1.7747 0.8379 0.8379 0.7089 0.7089 0.5706 0.5706 0.5647 0.4148
0.4148 0.2931 0.2102 0.1573 0.1573 0.1487 0.1487 0.1135 0.1135 0.0786
0.0786 0.1023 0.0932 0.0684 0.0684 0.0739 0.0703 0.0247 0.0281 0.0281
0.0651 0.0609 0.0567 0.0556 0.0497 0.0497 0.0447 0.0362 0.0356 0.0419
0.0400
free energy = -0.543551051235E+02 energy without entropy= -0.529367746885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3283442E-03 (-0.1588941E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8963700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.1585 2.1585 1.0709 1.0709 0.8043 0.8043 0.5964 0.5964 0.5186 0.4686
0.4686 0.3539 0.2924 0.2118 0.1573 0.1573 0.1479 0.1479 0.1135 0.1135
0.0786 0.0786 0.1022 0.0877 0.0684 0.0684 0.0739 0.0703 0.0247 0.0281
0.0281 0.0657 0.0609 0.0567 0.0556 0.0497 0.0497 0.0362 0.0356 0.0447
0.0419 0.0400
free energy = -0.543554334677E+02 energy without entropy= -0.529371914988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1020954E-02 (-0.1901811E-03)
number of electron 87.9999986 magnetization
augmentation part 1.8940074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
2.1356 1.8507 0.9971 0.9971 0.8357 0.8357 0.7130 0.7130 0.4714 0.4714
0.3970 0.3970 0.3448 0.2925 0.2129 0.1573 0.1573 0.1477 0.1477 0.1135
0.1135 0.0786 0.0786 0.1022 0.0879 0.0684 0.0684 0.0739 0.0703 0.0247
0.0281 0.0281 0.0657 0.0609 0.0567 0.0556 0.0497 0.0497 0.0362 0.0356
0.0447 0.0419 0.0400
free energy = -0.543564544213E+02 energy without entropy= -0.529417746071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 45) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4849156E-03 (-0.9892938E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8943667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
2.3018 1.7017 0.9365 0.9365 0.8719 0.8719 0.7324 0.7324 0.5740 0.4934
0.4934 0.4002 0.4002 0.2746 0.2746 0.2126 0.1573 0.1573 0.1477 0.1477
0.1135 0.1135 0.0786 0.0786 0.1022 0.0879 0.0684 0.0684 0.0739 0.0703
0.0247 0.0281 0.0281 0.0657 0.0609 0.0567 0.0556 0.0497 0.0497 0.0362
0.0356 0.0447 0.0419 0.0400
free energy = -0.543569393368E+02 energy without entropy= -0.529408341905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1563644E-04 (-0.8695428E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8982744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
2.4376 0.9589 0.9589 0.9594 0.9594 0.7618 0.7618 0.7454 0.5044 0.5044
0.4494 0.3763 0.2046 0.1778 0.1778 0.1650 0.1273 0.1053 0.0903 0.0903
0.0829 0.0790 0.0158 0.0158 0.0203 0.0227 0.0715 0.0689 0.0614 0.0607
0.0544 0.0544 0.0541 0.0541 0.0305 0.0327 0.0363 0.0455 0.0427 0.0400
free energy = -0.543569549732E+02 energy without entropy= -0.529435478011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 47) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1547538E-03 (-0.4320698E-04)
number of electron 87.9999986 magnetization
augmentation part 1.9008179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
2.5042 1.1259 1.1259 0.9851 0.9851 0.7446 0.7446 0.7137 0.4990 0.4990
0.4270 0.4270 0.3324 0.3324 0.2033 0.2033 0.1279 0.1279 0.1041 0.0790
0.0790 0.0155 0.0165 0.0165 0.0220 0.0830 0.0785 0.0328 0.0328 0.0361
0.0703 0.0690 0.0398 0.0482 0.0482 0.0483 0.0638 0.0583 0.0583 0.0533
0.0549
free energy = -0.543571097270E+02 energy without entropy= -0.529443166897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 48) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1670621E-03 (-0.2667940E-04)
number of electron 87.9999985 magnetization
augmentation part 1.9045912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.7089 1.1515 1.1515 0.9953 0.9953 0.7565 0.7565 0.6377 0.5475 0.5475
0.4042 0.4042 0.3977 0.3977 0.2573 0.2573 0.2240 0.1663 0.1251 0.1104
0.1041 0.0139 0.0139 0.0143 0.0200 0.0241 0.0792 0.0792 0.0740 0.0324
0.0697 0.0682 0.0355 0.0387 0.0401 0.0496 0.0496 0.0526 0.0526 0.0583
0.0583 0.0571
free energy = -0.543572767892E+02 energy without entropy= -0.529459049841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5471743E-04 (-0.1943550E-04)
number of electron 87.9999985 magnetization
augmentation part 1.9027397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3652
2.6468 1.6862 1.1388 1.1388 0.9906 0.9906 0.8146 0.8146 0.5927 0.5927
0.5106 0.5106 0.4582 0.3427 0.3234 0.2520 0.2230 0.2230 0.1572 0.1180
0.1041 0.0120 0.0137 0.0158 0.0199 0.0831 0.0831 0.0264 0.0767 0.0767
0.0716 0.0321 0.0357 0.0655 0.0617 0.0506 0.0506 0.0578 0.0578 0.0467
0.0528 0.0420 0.0399
free energy = -0.543573315066E+02 energy without entropy= -0.529451039560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 50) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1949026E-03 (-0.2242231E-04)
number of electron 87.9999986 magnetization
augmentation part 1.9021718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
2.7298 1.5046 1.5046 1.3232 0.9714 0.9714 0.8064 0.8064 0.5672 0.5672
0.5498 0.5048 0.5048 0.3503 0.3503 0.2648 0.2648 0.3131 0.2056 0.1568
0.1131 0.1044 0.0973 0.0116 0.0128 0.0145 0.0198 0.0260 0.0304 0.0799
0.0780 0.0741 0.0716 0.0362 0.0400 0.0411 0.0623 0.0464 0.0578 0.0578
0.0513 0.0513 0.0566 0.0524
free energy = -0.543575264092E+02 energy without entropy= -0.529437105007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 51) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1194279E-03 (-0.1457575E-04)
number of electron 87.9999986 magnetization
augmentation part 1.8997471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.6139 1.7441 1.0205 1.0205 0.5458 0.5458 0.5702 0.3740 0.3740 0.4814
0.4325 0.4010 0.4010 0.3266 0.2946 0.2354 0.1621 0.1088 0.1040 0.0946
0.0119 0.0127 0.0167 0.0152 0.0791 0.0791 0.0305 0.0759 0.0692 0.0373
0.0395 0.0655 0.0435 0.0616 0.0496 0.0496 0.0579 0.0541 0.0541 0.0489
free energy = -0.543576458371E+02 energy without entropy= -0.529423504004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 52) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2381609E-04 (-0.1698689E-04)
number of electron 87.9999986 magnetization
augmentation part 1.9003128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
3.1279 1.8208 1.0489 1.0489 0.5100 0.5100 0.3558 0.3558 0.5032 0.5032
0.4738 0.4063 0.4063 0.3751 0.3154 0.2618 0.2618 0.1669 0.1091 0.1040
0.0948 0.0117 0.0129 0.0145 0.0166 0.0782 0.0782 0.0305 0.0757 0.0691
0.0373 0.0395 0.0422 0.0643 0.0591 0.0591 0.0496 0.0496 0.0551 0.0517
0.0496
free energy = -0.543576696532E+02 energy without entropy= -0.529429346301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 53) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.6947152E-04 (-0.9921258E-05)
number of electron 87.9999986 magnetization
augmentation part 1.9003340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
3.2753 1.8922 1.0600 1.0600 0.7789 0.7789 0.4800 0.4800 0.4855 0.4855
0.4524 0.4524 0.4212 0.3537 0.3454 0.3213 0.2637 0.1685 0.1113 0.1069
0.1020 0.0942 0.0114 0.0133 0.0155 0.0155 0.0811 0.0297 0.0754 0.0703
0.0376 0.0376 0.0411 0.0411 0.0644 0.0631 0.0588 0.0567 0.0505 0.0505
0.0524 0.0524
free energy = -0.543577391247E+02 energy without entropy= -0.529426726833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 54) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.5031563E-04 (-0.1020205E-04)
number of electron 87.9999986 magnetization
augmentation part 1.9001223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3753
3.6265 2.2740 0.9176 0.9176 0.8344 0.8344 0.6096 0.6096 0.5549 0.5549
0.4208 0.4208 0.4188 0.4120 0.3749 0.3503 0.3176 0.2375 0.1567 0.1088
0.1070 0.1006 0.0114 0.0131 0.0148 0.0148 0.0810 0.0269 0.0753 0.0738
0.0697 0.0372 0.0405 0.0405 0.0395 0.0643 0.0587 0.0587 0.0556 0.0518
0.0518 0.0498 0.0498
free energy = -0.543577894403E+02 energy without entropy= -0.529428160305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 55) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4640113E-04 (-0.8506121E-05)
number of electron 87.9999986 magnetization
augmentation part 1.9009566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
4.2098 2.2952 1.2602 0.9720 0.9720 0.6289 0.6289 0.7037 0.6044 0.4904
0.4904 0.5090 0.4184 0.4184 0.4151 0.3534 0.3269 0.3164 0.2376 0.1567
0.1086 0.1070 0.0986 0.0113 0.0129 0.0152 0.0152 0.0252 0.0795 0.0372
0.0415 0.0415 0.0403 0.0403 0.0747 0.0703 0.0505 0.0505 0.0634 0.0634
0.0604 0.0604 0.0561 0.0546
free energy = -0.543578358415E+02 energy without entropy= -0.529426267975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 56) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.5315653E-04 (-0.8789361E-05)
number of electron 87.9999986 magnetization
augmentation part 1.9010495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3396
3.2992 2.0165 1.0598 0.7424 0.7424 0.4862 0.4862 0.4553 0.4553 0.3892
0.3892 0.3951 0.3951 0.3467 0.2170 0.2069 0.1592 0.1237 0.1061 0.0939
0.0939 0.1002 0.0114 0.0126 0.0157 0.0157 0.0842 0.0293 0.0771 0.0383
0.0383 0.0696 0.0443 0.0480 0.0480 0.0507 0.0545 0.0582 0.0657 0.0635
free energy = -0.543578889980E+02 energy without entropy= -0.529425247160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 57) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2120087E-05 (-0.7141969E-05)
number of electron 87.9999986 magnetization
augmentation part 1.9010495 magnetization
free energy = -0.543578911181E+02 energy without entropy= -0.529424306774E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0310 2 -94.4580 3 -62.6784 4 -62.0454 5 -62.8688
6 -62.0126 7 -61.9663 8 -62.0080 9 -62.0189 10 -60.1766
11 -79.9649 12 -80.0027 13 -79.8182 14 -79.9153 15 -43.3223
16 -41.7590 17 -41.4369 18 -41.4185 19 -42.2428 20 -41.7928
21 -41.5545 22 -42.9547 23 -42.1360 24 -41.7137 25 -43.3075
26 -43.1640 27 -46.6664 28 -41.5868 29 -41.3864 30 -41.6196
31 -41.4510 32 -41.4362 33 -41.4150 34 -41.5225 35 -41.5603
36 -46.1941 37 -46.4523 38 -43.3062
E-fermi : -5.7338 XC(G=0): -2.0921 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6260 2.00000
2 -20.6163 2.00000
3 -20.5969 2.00000
4 -20.5666 2.00000
5 -16.2985 2.00000
6 -16.2946 2.00000
7 -16.2822 2.00000
8 -16.1810 2.00000
9 -16.1626 2.00000
10 -16.0393 2.00000
11 -15.3356 2.00000
12 -14.5829 2.00000
13 -14.2072 2.00000
14 -12.6659 2.00000
15 -10.5099 2.00000
16 -9.2680 2.00000
17 -8.0388 2.00000
18 -8.0109 2.00000
19 -8.0068 2.00000
20 -8.0059 2.00000
21 -8.0004 2.00000
22 -6.1011 2.02612
23 -6.0018 2.06741
24 -5.9719 2.07054
25 -5.9250 2.03988
26 -5.8653 1.88848
27 -5.8351 1.74756
28 -5.8295 1.71618
29 -5.8232 1.67970
30 -5.8223 1.67400
31 -5.8190 1.65363
32 -5.8140 1.62199
33 -5.8095 1.59314
34 -5.7957 1.49752
35 -5.7901 1.45661
36 -5.7873 1.43561
37 -5.7829 1.40211
38 -5.7800 1.37990
39 -5.7765 1.35263
40 -5.7646 1.25750
41 -5.7622 1.23800
42 -5.7461 1.10406
43 -5.7406 1.05792
44 -5.7373 1.02962
45 -5.7240 0.91783
46 -5.7223 0.90324
47 -5.7081 0.78450
48 -5.6992 0.71193
49 -5.6973 0.69683
50 -5.6913 0.64919
51 -5.6844 0.59570
52 -5.6800 0.56285
53 -5.6776 0.54477
54 -5.6661 0.46234
55 -5.6639 0.44689
56 -5.6601 0.42093
57 -5.6550 0.38713
58 -5.6522 0.36959
59 -5.6419 0.30607
60 -5.6346 0.26463
61 -5.6334 0.25786
62 -5.6284 0.23095
63 -5.6249 0.21315
64 -5.6166 0.17289
65 -5.5960 0.08833
66 -5.5747 0.02229
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.978 27.883 0.000 0.000 0.000 0.000 0.001 0.000
27.883 38.920 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.206 0.001 0.001 15.323 0.001 0.002
0.001 0.001 0.001 8.207 -0.000 0.001 15.325 -0.000
0.000 0.000 0.001 -0.000 8.204 0.002 -0.000 15.320
total augmentation occupancy for first ion, spin component: 1
1.507 0.192 -0.022 0.002 0.012 0.003 0.003 -0.002
0.192 0.026 0.008 -0.011 -0.007 0.001 -0.000 -0.001
-0.022 0.008 0.470 -0.017 -0.031 0.028 -0.001 -0.001
0.002 -0.011 -0.017 0.433 0.011 -0.001 0.026 -0.000
0.012 -0.007 -0.031 0.011 0.523 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.001 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.001 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -235.02973 -259.41292 -93.42212 -103.91454 -65.77592 -61.29909
Hartree 743.33503 733.14017 794.20308 -66.77837 -29.72055 -53.61302
E(xc) -295.81796 -295.87903 -295.21047 -0.51076 -0.15580 0.11634
Local -1385.77967 -1341.43358 -1578.80779 175.61204 98.43688 110.04031
n-local -18.90089 -14.48350 -18.59654 4.75180 0.25465 -4.14738
augment 11.58292 11.46169 11.36122 -0.06727 0.13571 0.23260
Kinetic 1160.97947 1146.06209 1161.52497 -7.83590 -2.88083 9.07171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7245277 -14.6387850 -13.0413403 1.2570027 0.2941323 0.4014909
in kB -4.4422479 -4.7381676 -4.2211192 0.4068568 0.0952024 0.1299514
external PRESSURE = -4.4671782 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.221E+01 -.314E+00 0.847E+01 -.222E+01 0.196E+00 -.867E+01 0.212E-01 0.161E+00 0.308E+00 0.700E-03 0.109E-02 0.258E-02
-.149E+02 -.191E+02 0.775E+02 0.131E+02 0.172E+02 -.719E+02 0.174E+01 0.197E+01 -.503E+01 0.161E-02 -.866E-04 -.104E-02
-.758E+01 0.269E+02 0.173E+01 0.829E+01 -.292E+02 -.159E+01 -.884E+00 0.273E+01 -.172E+00 0.195E-02 0.127E-02 0.569E-03
0.179E+02 -.177E+02 0.114E+02 -.281E+02 0.308E+02 -.173E+02 0.102E+02 -.131E+02 0.588E+01 -.218E-04 0.802E-03 -.254E-02
-.240E+01 -.469E+01 0.827E+01 0.220E+01 0.458E+01 -.858E+01 0.330E+00 0.147E+00 0.494E+00 -.157E-02 0.630E-03 0.348E-03
0.143E+02 -.273E+00 0.157E+02 -.207E+02 0.295E+00 -.313E+02 0.642E+01 -.929E-01 0.158E+02 -.301E-02 0.117E-02 -.241E-03
0.142E+02 -.177E+02 0.186E+02 -.255E+02 0.267E+02 -.284E+02 0.112E+02 -.897E+01 0.980E+01 -.926E-03 -.104E-02 0.919E-03
0.369E+01 0.275E+01 0.258E+02 -.284E+01 -.643E+01 -.415E+02 -.908E+00 0.386E+01 0.167E+02 -.236E-03 0.836E-03 -.474E-03
-.200E+02 0.611E+01 -.993E+00 0.351E+02 -.873E+01 -.794E+01 -.151E+02 0.265E+01 0.895E+01 0.189E-02 -.242E-03 -.954E-03
0.211E+02 0.215E+02 -.579E+02 -.227E+02 -.235E+02 0.630E+02 0.179E+01 0.215E+01 -.558E+01 -.578E-04 -.465E-03 0.306E-02
-.190E+02 -.409E+01 0.123E+02 0.198E+02 0.340E+01 -.123E+02 -.109E+01 0.818E+00 0.178E+00 0.138E-02 0.165E-02 -.706E-02
-.739E+01 0.312E+02 -.148E+02 0.775E+01 -.316E+02 0.147E+02 -.414E+00 0.715E+00 -.153E-01 0.422E-02 -.630E-02 -.804E-02
0.495E+01 -.442E+01 0.344E+00 -.601E+01 0.509E+01 0.780E+00 0.115E+01 -.739E+00 -.134E+01 0.372E-02 0.169E-02 -.227E-02
0.893E+00 -.163E+02 -.173E+02 -.951E+00 0.163E+02 0.168E+02 0.802E-01 0.269E-01 0.505E+00 0.106E-02 0.280E-02 -.215E-02
0.318E+02 -.440E+01 -.215E+02 -.362E+02 0.517E+01 0.241E+02 0.441E+01 -.800E+00 -.263E+01 -.846E-02 0.174E-02 0.532E-02
-.149E+01 -.250E+01 -.786E+00 0.145E+01 0.241E+01 0.810E+00 0.377E-02 0.233E-01 -.347E-02 0.184E-03 -.896E-03 -.308E-03
0.180E+01 0.226E+01 -.492E+00 -.185E+01 -.228E+01 0.495E+00 0.658E-02 0.758E-02 0.234E-01 -.737E-03 -.728E-04 -.427E-03
0.166E+01 -.124E+01 -.296E+01 -.168E+01 0.113E+01 0.285E+01 0.176E-01 -.106E-01 -.308E-01 -.360E-03 -.238E-03 -.168E-03
0.793E+01 -.159E+02 -.582E+00 -.807E+01 0.163E+02 0.683E+00 0.920E+00 -.282E+01 -.436E+00 0.755E-03 -.732E-03 0.353E-03
0.936E+00 -.636E+01 -.441E+01 -.782E+00 0.610E+01 0.422E+01 -.858E-01 0.814E-01 -.706E-01 0.104E-02 0.434E-03 -.263E-02
-.124E+01 -.418E+01 -.244E+01 0.124E+01 0.414E+01 0.245E+01 -.229E-01 0.101E-01 -.151E-01 0.752E-04 0.267E-03 -.106E-02
0.337E+01 -.813E+01 -.345E+02 -.356E+01 0.900E+01 0.382E+02 0.212E+00 -.107E+01 -.463E+01 -.240E-03 0.704E-03 0.237E-02
-.285E+00 0.348E+01 0.350E+01 0.404E+00 -.390E+01 -.355E+01 -.781E+00 0.241E+01 0.365E+00 0.956E-03 -.171E-02 0.247E-03
0.667E+01 0.195E+01 -.143E+01 -.643E+01 -.192E+01 0.141E+01 -.320E-01 -.991E-02 -.188E-01 0.133E-03 0.143E-03 -.213E-03
-.244E+02 0.190E+02 -.215E+02 0.278E+02 -.218E+02 0.245E+02 -.329E+01 0.283E+01 -.305E+01 -.224E-02 0.121E-02 -.155E-02
-.131E+02 0.114E+00 -.368E+02 0.151E+02 -.197E+00 0.414E+02 -.200E+01 0.160E+00 -.483E+01 0.891E-04 0.165E-04 0.213E-02
0.136E+02 0.134E+01 0.977E+01 -.147E+02 -.135E+01 -.101E+02 0.336E+01 0.244E+00 0.750E+00 0.104E-02 0.479E-03 -.106E-03
0.978E+00 -.279E+00 0.220E+01 -.956E+00 0.220E+00 -.215E+01 0.758E-03 -.339E-02 0.744E-02 -.841E-04 -.675E-03 0.867E-03
0.155E+01 -.398E+00 0.187E+01 -.154E+01 0.418E+00 -.186E+01 0.206E-02 0.128E-01 0.130E-01 -.360E-03 0.326E-03 0.953E-03
-.133E+01 -.302E+01 -.198E+01 0.121E+01 0.276E+01 0.187E+01 0.110E-01 -.125E-01 -.493E-01 -.840E-04 0.133E-03 0.615E-03
0.305E+01 0.108E+00 -.736E+00 -.295E+01 -.523E-01 0.715E+00 0.346E-01 0.169E-01 -.158E-01 -.389E-03 -.192E-03 0.190E-03
-.346E+01 -.318E+00 0.300E+01 0.339E+01 0.255E+00 -.286E+01 -.202E-01 -.135E-02 0.160E-01 -.140E-03 0.497E-03 -.745E-04
-.375E+00 0.363E+00 0.345E+01 0.415E+00 -.372E+00 -.341E+01 -.860E-02 0.101E-01 0.269E-01 -.512E-03 -.510E-03 0.313E-03
0.158E+01 -.267E+01 -.100E+01 -.158E+01 0.266E+01 0.100E+01 -.457E-03 -.394E-02 -.103E-01 -.439E-03 -.570E-04 -.510E-04
-.184E+01 -.461E+01 0.253E+01 0.176E+01 0.459E+01 -.256E+01 -.961E-02 -.657E-02 -.551E-01 0.104E-02 -.576E-03 0.488E-03
-.697E+01 -.399E+01 -.162E+02 0.710E+01 0.395E+01 0.175E+02 -.570E+00 -.252E+00 -.209E+01 -.299E-03 0.662E-03 -.223E-02
-.181E+02 -.126E+01 0.148E+02 0.188E+02 0.119E+01 -.155E+02 -.268E+01 0.239E-01 0.132E+01 -.331E-03 0.440E-03 0.475E-04
-.215E+02 0.296E+02 -.122E+02 0.245E+02 -.335E+02 0.140E+02 -.303E+01 0.393E+01 -.181E+01 -.146E-03 0.197E-03 -.532E-03
-----------------------------------------------------------------------------------------------
-.110E+02 0.286E+01 -.293E+02 -.213E-13 -.711E-14 0.533E-14 0.110E+02 -.288E+01 0.293E+02 0.120E-02 0.538E-02 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006703 0.043657 0.110064
20.45181 2.93593 6.65616 -0.009872 0.034253 0.506370
8.61886 2.16639 10.70687 -0.174557 0.450693 -0.033474
21.92023 7.82878 1.22778 0.007144 0.012539 -0.001265
2.87966 15.27221 7.67313 0.120674 0.040591 0.191025
3.31872 12.01627 10.48416 0.033201 -0.068727 0.168103
15.06837 11.73826 9.25633 -0.067077 -0.004800 -0.072759
0.67030 9.95132 5.64907 -0.061027 0.181985 0.938719
11.64914 4.83992 3.10151 -0.024875 0.029080 0.017426
19.98728 2.45831 8.28235 0.196346 0.224767 -0.382946
16.75364 5.07024 12.35557 -0.288025 0.129959 0.176081
14.80306 2.51221 0.40891 -0.052468 0.282937 -0.056652
8.75233 8.04735 12.96149 0.099272 -0.070230 -0.219870
8.17802 10.34688 17.13683 0.023193 0.043723 0.030910
10.67992 5.01584 3.68303 0.034776 -0.027291 -0.052356
10.01751 13.94770 1.05723 -0.034439 -0.066850 0.020138
6.07331 3.79738 2.14322 -0.046492 -0.014618 0.026589
3.54736 3.06001 10.75806 -0.007073 -0.120467 -0.143696
7.86935 4.81364 10.76442 0.788619 -2.407953 -0.335049
14.39241 5.74666 14.64529 0.068756 -0.178682 -0.265523
16.70871 9.51161 14.69034 -0.019833 -0.027015 -0.009995
0.61900 10.21769 6.79716 0.024198 -0.205274 -0.930451
8.15054 3.93356 10.64943 -0.661712 1.987979 0.315218
5.10812 7.65981 13.59949 0.206583 0.020331 -0.040174
15.77418 11.13013 9.91112 0.094366 0.052826 -0.001034
3.75795 11.98596 11.54321 -0.084329 0.076888 -0.223866
11.81344 7.23104 11.80615 2.298013 0.231576 0.464944
15.08520 15.04726 6.77851 0.022236 -0.063400 0.055583
17.91100 8.91772 6.54381 0.010056 0.032889 0.024328
-0.42604 6.16178 9.03223 -0.106678 -0.273037 -0.156276
0.32192 9.59362 12.01721 0.131737 0.072665 -0.036209
6.71133 13.78535 8.48344 -0.092384 -0.063864 0.149837
2.30906 2.13249 3.54130 0.030911 0.001768 0.068490
2.27241 12.66786 0.61911 -0.004442 -0.009402 -0.011745
8.29410 11.18428 10.67128 -0.089311 -0.027981 -0.081220
12.38051 7.34728 12.72102 -0.433836 -0.294873 -0.778277
12.77171 7.25465 11.55756 -1.927951 -0.047680 0.603762
0.57535 6.98023 1.61911 -0.010403 0.021035 -0.034750
-----------------------------------------------------------------------------------
total drift: 0.009886 -0.008107 -0.003518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3578911181 eV
energy without entropy= -52.9424306774 energy(sigma->0) = -53.88607097
d Force =-0.2362475E+00[-0.285E+00,-0.187E+00] d Energy =-0.2329676E+00-0.328E-02
d Force = 0.6099861E+01[ 0.695E+01, 0.525E+01] d Ewald = 0.6149155E+01-0.493E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.120E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 21.8632
eigenvalue spectrum of G is106.5916106.5916 28.6750 28.6750 17.3103 17.3103 7.6948 6.3368 2.7496 2.6371
1.1866 1.3763 0.6010 0.1062 0.1062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.9686674E-01 (-0.4970941E+01)
number of electron 88.0000058 magnetization
augmentation part 1.8608473 magnetization
free energy = -0.542610222592E+02 energy without entropy= -0.528002904616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3173506E+01 (-0.5355685E+00)
number of electron 88.0000079 magnetization
augmentation part 2.6956237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0753
0.0753
free energy = -0.574345277795E+02 energy without entropy= -0.567962807556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1443390E+01 (-0.3594345E+00)
number of electron 88.0000042 magnetization
augmentation part 1.0526869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0573
0.0941 0.0205
free energy = -0.559911372939E+02 energy without entropy= -0.549325849836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1779714E+01 (-0.1032804E+00)
number of electron 88.0000062 magnetization
augmentation part 1.8789876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0627
0.0828 0.0828 0.0225
free energy = -0.542114235817E+02 energy without entropy= -0.528571298186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2510585E+00 (-0.8205311E-01)
number of electron 88.0000040 magnetization
augmentation part 1.7119640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0703
0.1222 0.1222 0.0228 0.0139
free energy = -0.544624820534E+02 energy without entropy= -0.530701264763E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4279797E-01 (-0.9209794E-01)
number of electron 88.0000076 magnetization
augmentation part 2.0852980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0964
0.2914 0.1171 0.0391 0.0212 0.0134
free energy = -0.544196840785E+02 energy without entropy= -0.531177695954E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8406338E-02 (-0.7871270E-01)
number of electron 88.0000044 magnetization
augmentation part 1.6638683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.3897 0.1004 0.0638 0.0272 0.0213 0.0129
free energy = -0.544112777403E+02 energy without entropy= -0.529881234293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6219747E-01 (-0.1295188E+00)
number of electron 88.0000060 magnetization
augmentation part 1.6839982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1021
0.4473 0.0947 0.0947 0.0310 0.0212 0.0129 0.0129
free energy = -0.544734752058E+02 energy without entropy= -0.530716833898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1388052E+00 (-0.7792282E-01)
number of electron 88.0000060 magnetization
augmentation part 2.0838358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1086
0.4956 0.1427 0.1051 0.0504 0.0283 0.0212 0.0128 0.0128
free energy = -0.543346700451E+02 energy without entropy= -0.529997866033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4883990E-01 (-0.4138544E-01)
number of electron 88.0000057 magnetization
augmentation part 1.8054900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1150
0.5267 0.2304 0.1028 0.0690 0.0336 0.0262 0.0212 0.0127 0.0127
free energy = -0.543835099441E+02 energy without entropy= -0.529997893710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 11) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1848259E-01 (-0.3446280E-01)
number of electron 88.0000060 magnetization
augmentation part 1.9509515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1197
0.5319 0.3256 0.0964 0.0964 0.0443 0.0320 0.0242 0.0212 0.0127 0.0127
free energy = -0.543650273562E+02 energy without entropy= -0.529637840437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1605691E-01 (-0.2064093E-01)
number of electron 88.0000061 magnetization
augmentation part 1.8976883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.4923 0.4151 0.1231 0.1014 0.0598 0.0369 0.0299 0.0211 0.0242 0.0127
0.0127
free energy = -0.543489704415E+02 energy without entropy= -0.529169385448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4848845E-02 (-0.1729551E-01)
number of electron 88.0000061 magnetization
augmentation part 1.9503280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1278
0.5027 0.5027 0.1827 0.0992 0.0720 0.0452 0.0297 0.0297 0.0211 0.0236
0.0127 0.0127
free energy = -0.543538192868E+02 energy without entropy= -0.529275225752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2998647E-02 (-0.1351759E-01)
number of electron 88.0000063 magnetization
augmentation part 1.9686588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1476
0.6312 0.6312 0.2487 0.0999 0.0843 0.0600 0.0376 0.0312 0.0127 0.0127
0.0211 0.0244 0.0234
free energy = -0.543568179335E+02 energy without entropy= -0.529580367413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1123753E-01 (-0.1316268E-01)
number of electron 88.0000063 magnetization
augmentation part 1.9424725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1580
0.7201 0.7201 0.2703 0.1222 0.0824 0.0824 0.0528 0.0363 0.0313 0.0127
0.0127 0.0211 0.0247 0.0231
free energy = -0.543455803987E+02 energy without entropy= -0.529570661758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1781450E-02 (-0.1200734E-01)
number of electron 88.0000062 magnetization
augmentation part 1.9664732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1757
0.8575 0.8575 0.2980 0.1802 0.0906 0.0906 0.0596 0.0403 0.0362 0.0312
0.0127 0.0127 0.0211 0.0246 0.0231
free energy = -0.543473618489E+02 energy without entropy= -0.529406562378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2171860E-02 (-0.1318604E-01)
number of electron 88.0000061 magnetization
augmentation part 1.9002855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
0.9969 0.9969 0.3326 0.2200 0.0922 0.0922 0.0708 0.0515 0.0127 0.0127
0.0376 0.0323 0.0316 0.0211 0.0245 0.0231
free energy = -0.543495337092E+02 energy without entropy= -0.529439484145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1034914E-01 (-0.6925799E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8893546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
1.0497 1.0497 0.3561 0.2532 0.1379 0.0893 0.0893 0.0675 0.0518 0.0127
0.0127 0.0367 0.0328 0.0312 0.0211 0.0245 0.0231
free energy = -0.543391845642E+02 energy without entropy= -0.529002942691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 19) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4116643E-02 (-0.2641695E-02)
number of electron 88.0000060 magnetization
augmentation part 1.9057585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
1.1011 1.1011 0.4381 0.3002 0.1845 0.0899 0.0899 0.0718 0.0551 0.0490
0.0127 0.0127 0.0369 0.0327 0.0312 0.0211 0.0245 0.0231
free energy = -0.543433012068E+02 energy without entropy= -0.528914879529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2070696E-03 (-0.3258138E-02)
number of electron 88.0000059 magnetization
augmentation part 1.8995283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
1.1247 1.1247 0.4862 0.3268 0.1945 0.0987 0.0862 0.0862 0.0671 0.0514
0.0127 0.0127 0.0395 0.0368 0.0313 0.0323 0.0211 0.0245 0.0231
free energy = -0.543435082764E+02 energy without entropy= -0.529224483533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2358960E-02 (-0.1634410E-02)
number of electron 88.0000061 magnetization
augmentation part 1.9076169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2065
1.3606 0.9583 0.5047 0.3617 0.1948 0.1500 0.0884 0.0884 0.0766 0.0613
0.0517 0.0127 0.0127 0.0211 0.0231 0.0245 0.0312 0.0326 0.0378 0.0369
free energy = -0.543411493159E+02 energy without entropy= -0.529193489340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1265286E-02 (-0.1140419E-02)
number of electron 88.0000060 magnetization
augmentation part 1.9259968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2229
1.6748 0.8025 0.5423 0.5423 0.2473 0.2080 0.0930 0.0866 0.0866 0.0680
0.0518 0.0127 0.0127 0.0470 0.0211 0.0231 0.0245 0.0312 0.0325 0.0370
0.0360
free energy = -0.543424146024E+02 energy without entropy= -0.529109671194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6512497E-03 (-0.1131492E-02)
number of electron 88.0000060 magnetization
augmentation part 1.9023242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2344
1.9186 0.6962 0.6668 0.6668 0.2668 0.2090 0.0948 0.0867 0.0867 0.0782
0.0624 0.0514 0.0127 0.0127 0.0211 0.0231 0.0245 0.0429 0.0312 0.0325
0.0369 0.0357
free energy = -0.543430658521E+02 energy without entropy= -0.529175398509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1503268E-02 (-0.8206385E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9048742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.9541 0.7201 0.6710 0.6710 0.2590 0.2150 0.1043 0.1043 0.0897 0.0897
0.0687 0.0571 0.0517 0.0127 0.0127 0.0211 0.0231 0.0245 0.0420 0.0312
0.0325 0.0370 0.0355
free energy = -0.543415625841E+02 energy without entropy= -0.529063626985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2169856E-03 (-0.3069915E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9042631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
1.9839 0.7738 0.6783 0.6783 0.3112 0.3112 0.1953 0.1041 0.0887 0.0887
0.0751 0.0668 0.0567 0.0512 0.0127 0.0127 0.0211 0.0231 0.0245 0.0422
0.0312 0.0325 0.0370 0.0355
free energy = -0.543417795698E+02 energy without entropy= -0.529084637602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2717925E-03 (-0.1931838E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9046231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
2.0111 0.7998 0.7249 0.7249 0.3558 0.3558 0.1973 0.1099 0.0885 0.0885
0.0821 0.0729 0.0637 0.0127 0.0127 0.0547 0.0511 0.0211 0.0231 0.0245
0.0421 0.0312 0.0325 0.0370 0.0355
free energy = -0.543420513623E+02 energy without entropy= -0.529067208408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1792672E-03 (-0.1468458E-03)
number of electron 88.0000060 magnetization
augmentation part 1.9096943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2469
2.0377 0.7863 0.7863 0.7706 0.3723 0.3723 0.2136 0.2136 0.1013 0.0868
0.0868 0.0848 0.0681 0.0621 0.0127 0.0127 0.0539 0.0511 0.0211 0.0231
0.0245 0.0422 0.0312 0.0325 0.0370 0.0355
free energy = -0.543418720951E+02 energy without entropy= -0.529124217553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2105236E-04 (-0.7268704E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9028407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2521
2.0671 0.8678 0.8678 0.7034 0.4363 0.4363 0.2726 0.2065 0.1066 0.0897
0.0897 0.0782 0.0782 0.0680 0.0127 0.0127 0.0612 0.0537 0.0511 0.0211
0.0231 0.0245 0.0422 0.0312 0.0325 0.0370 0.0355
free energy = -0.543418931475E+02 energy without entropy= -0.529064441654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 29) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6344376E-04 (-0.6146973E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9013413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2723
2.1738 1.0842 1.0842 0.6222 0.6222 0.4390 0.3005 0.2022 0.1701 0.0958
0.0958 0.0845 0.0845 0.0694 0.0127 0.0127 0.0620 0.0573 0.0534 0.0511
0.0211 0.0231 0.0245 0.0422 0.0312 0.0325 0.0370 0.0355
free energy = -0.543419565912E+02 energy without entropy= -0.529057343967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 30) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.7997828E-05 (-0.3161402E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9002874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
2.2306 1.1227 1.1227 0.6565 0.6565 0.4278 0.3007 0.2110 0.1803 0.1530
0.0997 0.0885 0.0857 0.0857 0.0690 0.0127 0.0127 0.0627 0.0563 0.0530
0.0510 0.0211 0.0231 0.0245 0.0422 0.0312 0.0325 0.0370 0.0355
free energy = -0.543419645891E+02 energy without entropy= -0.529049940548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 31) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3180956E-04 (-0.1902187E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9023063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2816
2.3250 1.1434 1.1434 0.7155 0.7155 0.3821 0.3579 0.3069 0.1972 0.1701
0.0985 0.0918 0.0848 0.0848 0.0127 0.0127 0.0683 0.0667 0.0613 0.0568
0.0531 0.0511 0.0211 0.0231 0.0245 0.0422 0.0312 0.0325 0.0370 0.0355
free energy = -0.543419963986E+02 energy without entropy= -0.529070025380E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 32) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1238345E-04 (-0.2195165E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9028420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
2.3378 1.1471 1.1471 0.7227 0.7227 0.3721 0.3721 0.3123 0.1957 0.1726
0.0965 0.0965 0.0849 0.0849 0.0821 0.0127 0.0127 0.0699 0.0211 0.0231
0.0245 0.0623 0.0312 0.0325 0.0370 0.0355 0.0422 0.0580 0.0537 0.0509
0.0520
free energy = -0.543420087821E+02 energy without entropy= -0.529070084418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 33) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2549988E-05 (-0.1044938E-04)
number of electron 88.0000060 magnetization
augmentation part 1.9029803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
2.4111 1.3637 1.0457 0.7301 0.7301 0.4642 0.4642 0.3206 0.2860 0.1993
0.1735 0.0990 0.0911 0.0850 0.0850 0.0127 0.0127 0.0710 0.0679 0.0627
0.0211 0.0231 0.0245 0.0312 0.0325 0.0370 0.0355 0.0422 0.0562 0.0528
0.0512 0.0512
free energy = -0.543420113321E+02 energy without entropy= -0.529076564735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 34) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.2553994E-04 (-0.7820953E-05)
number of electron 88.0000060 magnetization
augmentation part 1.9010699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
2.4250 1.3941 1.0404 0.7276 0.7276 0.4743 0.4743 0.3099 0.2971 0.1994
0.1734 0.0983 0.0927 0.0875 0.0848 0.0848 0.0127 0.0127 0.0687 0.0687
0.0211 0.0231 0.0245 0.0622 0.0312 0.0325 0.0370 0.0355 0.0422 0.0565
0.0531 0.0511 0.0493
free energy = -0.543420368720E+02 energy without entropy= -0.529059434629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 35) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.9461108E-05 (-0.7269513E-05)
number of electron 88.0000060 magnetization
augmentation part 1.9010699 magnetization
free energy = -0.543420463331E+02 energy without entropy= -0.529060534096E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0216 2 -94.4644 3 -62.6740 4 -62.0386 5 -62.8542
6 -62.0183 7 -61.9586 8 -61.9993 9 -62.0127 10 -60.1805
11 -79.9570 12 -79.9932 13 -79.8107 14 -79.9126 15 -43.3178
16 -41.7534 17 -41.4317 18 -41.4080 19 -42.2786 20 -41.7525
21 -41.5481 22 -42.9739 23 -42.1760 24 -41.7032 25 -43.2979
26 -43.1038 27 -46.9198 28 -41.5811 29 -41.3825 30 -41.6005
31 -41.4522 32 -41.4305 33 -41.4088 34 -41.5180 35 -41.5460
36 -46.4015 37 -46.7513 38 -43.3194
E-fermi : -5.7294 XC(G=0): -2.0932 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6194 2.00000
2 -20.6108 2.00000
3 -20.5928 2.00000
4 -20.5607 2.00000
5 -16.4979 2.00000
6 -16.3019 2.00000
7 -16.2936 2.00000
8 -16.2739 2.00000
9 -16.1398 2.00000
10 -16.0517 2.00000
11 -15.3139 2.00000
12 -14.5874 2.00000
13 -14.2020 2.00000
14 -12.6601 2.00000
15 -10.5639 2.00000
16 -9.2788 2.00000
17 -8.0346 2.00000
18 -8.0064 2.00000
19 -8.0031 2.00000
20 -8.0014 2.00000
21 -7.9961 2.00000
22 -6.0753 2.03456
23 -5.9800 2.07068
24 -5.9651 2.07022
25 -5.9144 2.03095
26 -5.8581 1.87735
27 -5.8281 1.73274
28 -5.8246 1.71343
29 -5.8179 1.67389
30 -5.8151 1.65663
31 -5.8122 1.63882
32 -5.8069 1.60441
33 -5.8035 1.58216
34 -5.7906 1.49227
35 -5.7843 1.44574
36 -5.7828 1.43427
37 -5.7788 1.40392
38 -5.7743 1.36989
39 -5.7712 1.34521
40 -5.7608 1.26207
41 -5.7577 1.23677
42 -5.7416 1.10279
43 -5.7361 1.05634
44 -5.7339 1.03815
45 -5.7207 0.92632
46 -5.7176 0.90073
47 -5.7036 0.78329
48 -5.6950 0.71365
49 -5.6930 0.69786
50 -5.6873 0.65268
51 -5.6805 0.59994
52 -5.6763 0.56763
53 -5.6736 0.54736
54 -5.6626 0.46842
55 -5.6597 0.44800
56 -5.6557 0.42079
57 -5.6506 0.38696
58 -5.6479 0.36976
59 -5.6381 0.30932
60 -5.6312 0.26989
61 -5.6306 0.26625
62 -5.6245 0.23368
63 -5.6228 0.22461
64 -5.6144 0.18322
65 -5.5970 0.10827
66 -5.5795 0.04812
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.977 27.881 0.000 0.000 0.000 0.000 0.001 0.000
27.881 38.918 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.205 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.206 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.205 0.001 0.001 15.322 0.001 0.002
0.001 0.001 0.001 8.206 -0.000 0.001 15.324 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.320
total augmentation occupancy for first ion, spin component: 1
1.511 0.191 -0.022 0.002 0.013 0.003 0.003 -0.002
0.191 0.026 0.009 -0.011 -0.007 0.001 -0.000 -0.001
-0.022 0.009 0.471 -0.018 -0.031 0.028 -0.001 -0.001
0.002 -0.011 -0.018 0.435 0.012 -0.001 0.026 -0.000
0.013 -0.007 -0.031 0.012 0.525 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.001 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.001 0.026 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.24760 -259.99825 -94.15571 -102.47597 -58.79585 -65.07650
Hartree 740.46972 732.45767 794.55059 -65.77047 -25.95010 -55.16827
E(xc) -295.87824 -295.94197 -295.26874 -0.50515 -0.13025 0.11209
Local -1381.14772 -1340.21041 -1578.84234 172.78035 87.54733 115.36514
n-local -18.87705 -14.68073 -18.91588 4.68311 0.05556 -4.15770
augment 11.57847 11.46562 11.36107 -0.07406 0.12734 0.23259
Kinetic 1160.54077 1146.69603 1162.25388 -7.40018 -2.45647 9.08105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6553530 -14.3057294 -13.1108459 1.2376313 0.3975736 0.3884032
in kB -4.4198580 -4.6303667 -4.2436162 0.4005868 0.1286835 0.1257153
external PRESSURE = -4.4312803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.210E+01 -.318E+00 0.846E+01 -.212E+01 0.200E+00 -.865E+01 0.147E-01 0.157E+00 0.303E+00 0.881E-02 0.271E-02 0.105E-02
-.169E+02 -.182E+02 0.764E+02 0.151E+02 0.164E+02 -.710E+02 0.180E+01 0.183E+01 -.478E+01 0.260E-03 -.931E-02 0.131E-01
-.753E+01 0.270E+02 0.171E+01 0.821E+01 -.293E+02 -.157E+01 -.856E+00 0.271E+01 -.174E+00 0.473E-02 0.475E-02 0.362E-02
0.180E+02 -.177E+02 0.114E+02 -.282E+02 0.309E+02 -.173E+02 0.102E+02 -.131E+02 0.588E+01 0.500E-02 -.938E-03 -.822E-03
-.227E+01 -.478E+01 0.818E+01 0.206E+01 0.471E+01 -.845E+01 0.332E+00 0.909E-01 0.441E+00 -.191E-03 0.323E-02 -.948E-03
0.141E+02 0.848E+00 0.157E+02 -.202E+02 -.167E+01 -.312E+02 0.627E+01 0.779E+00 0.158E+02 0.715E-02 0.322E-02 0.345E-02
0.141E+02 -.179E+02 0.186E+02 -.253E+02 0.269E+02 -.284E+02 0.111E+02 -.911E+01 0.978E+01 -.123E-01 -.267E-02 0.552E-02
0.376E+01 0.304E+01 0.259E+02 -.297E+01 -.688E+01 -.417E+02 -.860E+00 0.401E+01 0.167E+02 0.831E-02 0.449E-02 -.384E-02
-.201E+02 0.609E+01 -.853E+00 0.351E+02 -.878E+01 -.810E+01 -.151E+02 0.272E+01 0.897E+01 -.861E-02 0.453E-02 -.287E-02
0.223E+02 0.209E+02 -.569E+02 -.241E+02 -.228E+02 0.621E+02 0.195E+01 0.207E+01 -.565E+01 0.581E-02 -.311E-02 -.812E-02
-.182E+02 -.385E+01 0.115E+02 0.190E+02 0.317E+01 -.115E+02 -.105E+01 0.803E+00 0.142E+00 -.177E-01 0.114E-02 -.129E-02
-.751E+01 0.305E+02 -.142E+02 0.787E+01 -.309E+02 0.142E+02 -.394E+00 0.630E+00 -.357E-02 -.132E-01 0.499E-03 -.283E-02
0.453E+01 -.386E+01 0.777E+00 -.559E+01 0.452E+01 0.340E+00 0.116E+01 -.733E+00 -.134E+01 0.704E-02 0.191E-02 0.643E-02
0.941E+00 -.164E+02 -.179E+02 -.101E+01 0.165E+02 0.175E+02 0.896E-01 0.377E-01 0.499E+00 0.894E-02 -.564E-02 -.663E-02
0.318E+02 -.456E+01 -.215E+02 -.361E+02 0.535E+01 0.241E+02 0.440E+01 -.817E+00 -.263E+01 -.212E-02 0.141E-02 -.618E-03
-.151E+01 -.249E+01 -.823E+00 0.147E+01 0.240E+01 0.845E+00 0.387E-02 0.232E-01 -.340E-02 -.167E-02 -.309E-02 0.619E-03
0.180E+01 0.226E+01 -.523E+00 -.186E+01 -.228E+01 0.526E+00 0.682E-02 0.750E-02 0.234E-01 0.975E-03 0.574E-03 -.544E-03
0.183E+01 -.111E+01 -.283E+01 -.185E+01 0.102E+01 0.274E+01 0.177E-01 -.865E-02 -.291E-01 0.174E-03 0.302E-04 -.779E-04
0.836E+01 -.162E+02 -.357E+00 -.857E+01 0.168E+02 0.472E+00 0.102E+01 -.289E+01 -.405E+00 0.283E-02 0.258E-02 0.316E-02
0.737E+00 -.610E+01 -.439E+01 -.601E+00 0.587E+01 0.419E+01 -.880E-01 0.845E-01 -.725E-01 -.373E-02 0.872E-03 -.702E-03
-.122E+01 -.414E+01 -.245E+01 0.122E+01 0.410E+01 0.246E+01 -.234E-01 0.990E-02 -.155E-01 -.247E-02 0.771E-03 -.739E-03
0.327E+01 -.849E+01 -.346E+02 -.345E+01 0.941E+01 0.383E+02 0.199E+00 -.112E+01 -.466E+01 0.161E-02 0.289E-02 0.496E-02
-.852E+00 0.353E+01 0.336E+01 0.105E+01 -.414E+01 -.343E+01 -.885E+00 0.248E+01 0.334E+00 0.175E-02 0.319E-02 0.232E-02
0.658E+01 0.201E+01 -.136E+01 -.635E+01 -.198E+01 0.134E+01 -.319E-01 -.980E-02 -.186E-01 0.599E-02 0.382E-03 0.705E-03
-.242E+02 0.192E+02 -.214E+02 0.275E+02 -.220E+02 0.244E+02 -.326E+01 0.286E+01 -.303E+01 -.597E-02 0.189E-02 -.789E-03
-.127E+02 -.192E+01 -.367E+02 0.145E+02 0.208E+01 0.411E+02 -.192E+01 -.112E+00 -.476E+01 0.265E-02 0.555E-03 0.203E-02
0.141E+02 0.158E+01 0.103E+02 -.155E+02 -.164E+01 -.107E+02 0.350E+01 0.287E+00 0.808E+00 -.431E-02 0.174E-02 0.102E-02
0.100E+01 -.199E+00 0.214E+01 -.982E+00 0.145E+00 -.210E+01 0.254E-03 -.296E-02 0.722E-02 -.138E-02 -.609E-03 0.773E-03
0.157E+01 -.416E+00 0.189E+01 -.155E+01 0.435E+00 -.188E+01 0.160E-02 0.128E-01 0.131E-01 -.231E-02 0.517E-03 0.208E-03
-.127E+01 -.282E+01 -.188E+01 0.116E+01 0.258E+01 0.178E+01 0.122E-01 -.108E-01 -.482E-01 0.144E-02 -.356E-02 -.201E-03
0.302E+01 0.487E-01 -.710E+00 -.293E+01 -.125E-03 0.690E+00 0.341E-01 0.165E-01 -.152E-01 0.139E-02 0.112E-02 0.707E-03
-.346E+01 -.356E+00 0.300E+01 0.338E+01 0.291E+00 -.286E+01 -.204E-01 -.164E-02 0.158E-01 0.168E-02 -.489E-03 -.120E-03
-.361E+00 0.334E+00 0.342E+01 0.399E+00 -.345E+00 -.338E+01 -.868E-02 0.993E-02 0.272E-01 0.130E-02 0.293E-03 -.230E-03
0.161E+01 -.269E+01 -.973E+00 -.162E+01 0.268E+01 0.972E+00 -.578E-03 -.381E-02 -.102E-01 0.195E-02 0.641E-03 0.155E-03
-.191E+01 -.451E+01 0.254E+01 0.183E+01 0.450E+01 -.257E+01 -.892E-02 -.649E-02 -.550E-01 0.215E-02 -.306E-02 0.259E-02
-.638E+01 -.435E+01 -.165E+02 0.656E+01 0.435E+01 0.181E+02 -.458E+00 -.304E+00 -.217E+01 -.540E-02 0.137E-02 -.192E-02
-.189E+02 -.111E+01 0.145E+02 0.200E+02 0.102E+01 -.153E+02 -.293E+01 0.380E-01 0.136E+01 -.509E-02 0.129E-02 0.177E-03
-.215E+02 0.296E+02 -.123E+02 0.246E+02 -.336E+02 0.141E+02 -.305E+01 0.395E+01 -.182E+01 0.491E-02 -.479E-02 0.165E-02
-----------------------------------------------------------------------------------------------
-.112E+02 0.256E+01 -.294E+02 0.249E-13 -.142E-13 0.112E-12 0.112E+02 -.259E+01 0.294E+02 0.406E-03 0.113E-01 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004651 0.042209 0.107874
20.45570 2.92789 6.65908 -0.059261 0.001731 0.595775
8.61788 2.17357 10.71879 -0.170647 0.434683 -0.033731
21.92120 7.82585 1.23124 -0.020149 0.048692 -0.018223
2.88355 15.24004 7.63947 0.120284 0.022839 0.172571
3.33858 11.98194 10.49355 0.097082 -0.041897 0.316531
15.06991 11.73403 9.26489 -0.053112 -0.015855 -0.060401
0.67257 9.95017 5.65023 -0.055597 0.174823 0.876911
11.64792 4.83763 3.10317 -0.020074 0.027848 0.014100
19.94280 2.46550 8.28131 0.228068 0.240462 -0.482563
16.77637 5.06909 12.33549 -0.272665 0.127577 0.161652
14.80478 2.47233 0.42502 -0.048833 0.253854 -0.050144
8.74028 8.05149 12.99314 0.100544 -0.070536 -0.218559
8.15475 10.35819 17.09695 0.032206 0.042434 0.030300
10.68025 5.01745 3.68619 0.031385 -0.026199 -0.050405
10.02023 13.95211 1.05627 -0.035441 -0.067320 0.019861
6.07873 3.79895 2.14007 -0.045758 -0.014221 0.026189
3.60459 3.03674 10.80278 -0.000814 -0.101420 -0.124525
7.86443 4.80570 10.75844 0.807377 -2.285600 -0.286827
14.39474 5.76582 14.65973 0.043759 -0.137654 -0.269174
16.71072 9.51428 14.69178 -0.021681 -0.028547 -0.009992
0.62475 10.22636 6.79292 0.018419 -0.199173 -0.866988
8.16300 3.94231 10.65748 -0.689215 1.881620 0.266530
5.07309 7.65189 13.60580 0.198930 0.020750 -0.037468
15.77124 11.11818 9.91843 0.081790 0.058374 -0.008863
3.77051 12.01161 11.56272 -0.146724 0.052495 -0.374861
11.83293 7.22367 11.77726 2.111615 0.229661 0.409093
15.08216 15.06423 6.76467 0.021190 -0.057713 0.051257
17.90941 8.91365 6.54141 0.010395 0.032274 0.025032
-0.46680 6.22900 9.02379 -0.096203 -0.252786 -0.145482
0.30495 9.57858 12.01791 0.128843 0.066496 -0.035090
6.71801 13.78366 8.46557 -0.093195 -0.066683 0.149620
2.30680 2.13233 3.53277 0.030158 0.000165 0.070355
2.26945 12.67018 0.62645 -0.004455 -0.009037 -0.010980
8.30068 11.20042 10.66978 -0.092271 -0.019350 -0.086417
12.37683 7.36119 12.70087 -0.282800 -0.303930 -0.651300
12.77926 7.24976 11.57837 -1.875035 -0.046162 0.546563
0.57533 6.97890 1.62190 0.017236 -0.014906 -0.018222
-----------------------------------------------------------------------------------
total drift: 0.014156 -0.010557 -0.009060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3420463331 eV
energy without entropy= -52.9060534096 energy(sigma->0) = -53.86338203
d Force =-0.1603995E-01[-0.196E-01,-0.125E-01] d Energy =-0.1584478E-01-0.195E-03
d Force = 0.2536829E+01[ 0.257E+01, 0.250E+01] d Ewald = 0.2536781E+01 0.476E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.109E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.8723
eigenvalue spectrum of G is 70.6800 70.6800 32.4207 32.4207 21.3444 21.3444 4.6813 4.6813 1.1793 1.1793
2.3468 2.3468 1.8980 0.1698 0.7110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1180889E+00 (-0.7137057E+01)
number of electron 87.9999993 magnetization
augmentation part 1.8454448 magnetization
free energy = -0.544601257286E+02 energy without entropy= -0.530513318787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1249692E+02 (-0.1861306E+01)
number of electron 88.0000051 magnetization
augmentation part 1.3327382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0485
0.0485
free energy = -0.669570460593E+02 energy without entropy= -0.664572312495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7906899E+01 (-0.6034564E+00)
number of electron 87.9999987 magnetization
augmentation part 3.1515668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0628
0.0770 0.0486
free energy = -0.590501465608E+02 energy without entropy= -0.585625301050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3040373E+01 (-0.7628239E+00)
number of electron 87.9999998 magnetization
augmentation part 1.8215629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0530
0.0896 0.0451 0.0244
free energy = -0.560097736430E+02 energy without entropy= -0.552427889643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1013189E+01 (-0.4157527E+00)
number of electron 87.9999978 magnetization
augmentation part 1.5511389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0676
0.1594 0.0439 0.0439 0.0231
free energy = -0.549965847652E+02 energy without entropy= -0.537780441143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2078889E-01 (-0.3830510E+00)
number of electron 88.0000029 magnetization
augmentation part 2.0029224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0696
0.1866 0.0743 0.0328 0.0328 0.0215
free energy = -0.550173736595E+02 energy without entropy= -0.540193638849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1679072E+00 (-0.2540030E+00)
number of electron 87.9999980 magnetization
augmentation part 1.6328492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.2880 0.0952 0.0381 0.0381 0.0205 0.0205
free energy = -0.551852808802E+02 energy without entropy= -0.540860582051E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2487530E+00 (-0.2097639E+00)
number of electron 88.0000005 magnetization
augmentation part 2.0109655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0868
0.3590 0.0996 0.0375 0.0375 0.0354 0.0193 0.0193
free energy = -0.549365278717E+02 energy without entropy= -0.537205371494E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3084257E+00 (-0.1141478E+00)
number of electron 87.9999991 magnetization
augmentation part 2.4773601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0856
0.3536 0.1323 0.0600 0.0393 0.0393 0.0218 0.0191 0.0191
free energy = -0.546281022053E+02 energy without entropy= -0.534974056853E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7189176E-02 (-0.1040596E+00)
number of electron 88.0000007 magnetization
augmentation part 1.7355855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
0.3368 0.2616 0.0786 0.0387 0.0387 0.0381 0.0199 0.0199 0.0194
free energy = -0.546209130293E+02 energy without entropy= -0.532498416313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 11) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6450194E-01 (-0.9904081E-01)
number of electron 87.9999995 magnetization
augmentation part 2.1793631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1003
0.3399 0.3399 0.0915 0.0617 0.0382 0.0382 0.0350 0.0197 0.0197 0.0191
free energy = -0.545564110873E+02 energy without entropy= -0.534741863136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7281111E-01 (-0.4706511E-01)
number of electron 87.9999996 magnetization
augmentation part 2.0513818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.4916 0.4916 0.1957 0.0780 0.0474 0.0383 0.0383 0.0348 0.0198 0.0198
0.0191
free energy = -0.544835999790E+02 energy without entropy= -0.530791604230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1447171E+00 (-0.7057101E-01)
number of electron 87.9999996 magnetization
augmentation part 1.9625326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.6287 0.6287 0.2190 0.0839 0.0477 0.0477 0.0371 0.0371 0.0316 0.0198
0.0198 0.0191
free energy = -0.546283170308E+02 energy without entropy= -0.533200720785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1010757E+00 (-0.7161122E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8863224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1650
0.7369 0.7369 0.2395 0.1105 0.0673 0.0495 0.0376 0.0376 0.0390 0.0313
0.0198 0.0198 0.0191
free energy = -0.545272413141E+02 energy without entropy= -0.531263324580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 15) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1085013E-01 (-0.4712579E-01)
number of electron 87.9999998 magnetization
augmentation part 1.8860425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1763
1.0564 0.6039 0.2642 0.1666 0.0727 0.0589 0.0404 0.0404 0.0377 0.0377
0.0198 0.0198 0.0191 0.0303
free energy = -0.545163911841E+02 energy without entropy= -0.530628142732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 16) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1856864E-01 (-0.2865666E-01)
number of electron 87.9999993 magnetization
augmentation part 1.8667427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1834
1.2153 0.5514 0.3255 0.2108 0.0827 0.0703 0.0198 0.0198 0.0191 0.0490
0.0377 0.0377 0.0404 0.0404 0.0306
free energy = -0.544978225411E+02 energy without entropy= -0.530504604909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 17) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1637462E-02 (-0.2239949E-01)
number of electron 87.9999993 magnetization
augmentation part 1.8354404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1885
1.3373 0.4639 0.4639 0.2303 0.1052 0.0671 0.0632 0.0198 0.0198 0.0191
0.0377 0.0377 0.0420 0.0420 0.0305 0.0364
free energy = -0.544994600026E+02 energy without entropy= -0.530632102681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 18) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1379625E-01 (-0.2203184E-01)
number of electron 87.9999994 magnetization
augmentation part 1.8611377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
1.4469 0.5010 0.5010 0.2489 0.1510 0.0783 0.0783 0.0198 0.0198 0.0191
0.0493 0.0376 0.0376 0.0443 0.0410 0.0306 0.0349
free energy = -0.544856637485E+02 energy without entropy= -0.530314055789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1410444E-02 (-0.5560375E-02)
number of electron 87.9999993 magnetization
augmentation part 1.9061222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
1.5653 0.5550 0.5550 0.2850 0.1901 0.0859 0.0859 0.0655 0.0198 0.0198
0.0191 0.0515 0.0376 0.0376 0.0415 0.0415 0.0306 0.0347
free energy = -0.544870741927E+02 energy without entropy= -0.530605517306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2333861E-02 (-0.8827362E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9101726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
1.6412 0.6070 0.6070 0.3237 0.1987 0.1114 0.0789 0.0789 0.0198 0.0198
0.0191 0.0518 0.0504 0.0376 0.0376 0.0410 0.0410 0.0306 0.0344
free energy = -0.544894080538E+02 energy without entropy= -0.530807790550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 21) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2722384E-02 (-0.6207539E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9434522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2117
1.6766 0.6315 0.6315 0.3545 0.1982 0.1403 0.0891 0.0774 0.0622 0.0198
0.0198 0.0191 0.0518 0.0376 0.0376 0.0306 0.0431 0.0344 0.0395 0.0395
free energy = -0.544866856698E+02 energy without entropy= -0.530684544438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1211871E-02 (-0.5465943E-02)
number of electron 87.9999995 magnetization
augmentation part 1.9524933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
1.7200 0.5998 0.5998 0.5739 0.2216 0.2063 0.1044 0.0748 0.0748 0.0573
0.0198 0.0198 0.0191 0.0502 0.0376 0.0376 0.0412 0.0412 0.0306 0.0340
0.0360
free energy = -0.544854737986E+02 energy without entropy= -0.530627189410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 23) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.8624028E-03 (-0.2695084E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9262533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
1.7680 0.8517 0.5517 0.5517 0.2374 0.2073 0.1096 0.1034 0.0759 0.0759
0.0198 0.0198 0.0191 0.0522 0.0522 0.0376 0.0376 0.0411 0.0411 0.0306
0.0339 0.0353
free energy = -0.544846113958E+02 energy without entropy= -0.530493693077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4890029E-05 (-0.1987389E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9141062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
1.8202 0.9482 0.5615 0.5615 0.2346 0.2165 0.2165 0.1069 0.0768 0.0768
0.0636 0.0198 0.0198 0.0191 0.0518 0.0518 0.0376 0.0376 0.0410 0.0410
0.0306 0.0339 0.0353
free energy = -0.544846162858E+02 energy without entropy= -0.530352419653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1684583E-03 (-0.1214972E-02)
number of electron 87.9999996 magnetization
augmentation part 1.9033272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
1.8496 0.9411 0.5734 0.5734 0.2422 0.2422 0.2128 0.1026 0.0826 0.0826
0.0692 0.0626 0.0198 0.0198 0.0191 0.0510 0.0510 0.0376 0.0376 0.0410
0.0410 0.0306 0.0353 0.0339
free energy = -0.544844478275E+02 energy without entropy= -0.530386238044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.7500334E-03 (-0.5366158E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8919541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2407
1.9738 0.7508 0.7508 0.4896 0.4896 0.3534 0.2012 0.2012 0.1081 0.0793
0.0731 0.0731 0.0198 0.0198 0.0191 0.0556 0.0515 0.0515 0.0376 0.0376
0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544836977941E+02 energy without entropy= -0.530286062385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 27) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6233457E-03 (-0.2611652E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8910601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2413
2.0034 0.8085 0.8085 0.4998 0.4998 0.3553 0.2030 0.2030 0.1076 0.0866
0.0745 0.0745 0.0754 0.0198 0.0198 0.0191 0.0569 0.0511 0.0511 0.0376
0.0376 0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544843211398E+02 energy without entropy= -0.530335552700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1472856E-03 (-0.2163742E-03)
number of electron 87.9999996 magnetization
augmentation part 1.8922873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
2.1263 1.0087 1.0087 0.5373 0.5373 0.4459 0.2410 0.2410 0.1837 0.1079
0.0795 0.0735 0.0735 0.0198 0.0198 0.0191 0.0586 0.0376 0.0376 0.0543
0.0514 0.0514 0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544841738542E+02 energy without entropy= -0.530318624516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 29) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5669715E-03 (-0.1983155E-03)
number of electron 87.9999996 magnetization
augmentation part 1.9025679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
2.2479 1.3557 0.8501 0.5412 0.5412 0.4863 0.2664 0.2286 0.1849 0.1077
0.0820 0.0740 0.0740 0.0710 0.0198 0.0198 0.0191 0.0376 0.0376 0.0570
0.0530 0.0516 0.0516 0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544847408257E+02 energy without entropy= -0.530393117250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.9578606E-04 (-0.1325751E-03)
number of electron 87.9999995 magnetization
augmentation part 1.9056559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2716
2.2758 1.3637 0.8325 0.5246 0.5246 0.5094 0.2928 0.2353 0.1942 0.1942
0.1082 0.0781 0.0737 0.0737 0.0198 0.0198 0.0191 0.0685 0.0376 0.0376
0.0563 0.0533 0.0512 0.0512 0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544846450397E+02 energy without entropy= -0.530400987395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6743863E-04 (-0.3306105E-04)
number of electron 87.9999995 magnetization
augmentation part 1.9041704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
2.2787 1.3073 0.7858 0.6596 0.5045 0.5045 0.4270 0.2598 0.2255 0.1864
0.1081 0.0821 0.0821 0.0733 0.0733 0.0198 0.0198 0.0191 0.0650 0.0376
0.0376 0.0564 0.0527 0.0514 0.0514 0.0410 0.0410 0.0306 0.0353 0.0339
free energy = -0.544847124783E+02 energy without entropy= -0.530388044679E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 32) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5515366E-05 (-0.3665011E-04)
number of electron 87.9999996 magnetization
augmentation part 1.9045175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
2.2883 1.2744 0.8283 0.6641 0.5084 0.5084 0.4414 0.2693 0.2232 0.1871
0.1152 0.1086 0.0794 0.0738 0.0738 0.0198 0.0198 0.0191 0.0702 0.0376
0.0376 0.0597 0.0573 0.0517 0.0517 0.0519 0.0410 0.0410 0.0306 0.0353
0.0339
free energy = -0.544847179937E+02 energy without entropy= -0.530389018971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 33) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4965222E-04 (-0.1361904E-04)
number of electron 87.9999996 magnetization
augmentation part 1.9046461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
2.3796 1.1807 1.1807 0.5652 0.5652 0.5318 0.5318 0.4337 0.2386 0.2386
0.1846 0.1083 0.0971 0.0795 0.0735 0.0735 0.0198 0.0198 0.0191 0.0675
0.0376 0.0376 0.0306 0.0339 0.0353 0.0410 0.0410 0.0575 0.0556 0.0515
0.0515 0.0524
free energy = -0.544847676459E+02 energy without entropy= -0.530389873460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 34) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8641654E-04 (-0.1014820E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8984465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
2.3949 1.1995 1.1995 0.6096 0.6096 0.5349 0.5349 0.4317 0.2378 0.2378
0.1843 0.1140 0.1078 0.0857 0.0808 0.0735 0.0735 0.0198 0.0198 0.0191
0.0673 0.0376 0.0376 0.0306 0.0339 0.0353 0.0410 0.0410 0.0515 0.0515
0.0522 0.0567 0.0557
free energy = -0.544848540624E+02 energy without entropy= -0.530369381350E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 35) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3901704E-04 (-0.1265883E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8987242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
2.4670 1.5785 0.8547 0.8184 0.8184 0.5200 0.5200 0.4416 0.4416 0.2570
0.2306 0.1853 0.1082 0.0956 0.0796 0.0735 0.0735 0.0198 0.0198 0.0191
0.0676 0.0376 0.0376 0.0306 0.0339 0.0353 0.0410 0.0410 0.0568 0.0568
0.0514 0.0514 0.0529 0.0529
free energy = -0.544848930794E+02 energy without entropy= -0.530367925240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 36) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1303745E-03 (-0.1284982E-04)
number of electron 87.9999996 magnetization
augmentation part 1.8997422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3040
2.5177 1.7331 0.9294 0.9294 0.6697 0.5125 0.5125 0.4746 0.4746 0.2561
0.2305 0.1854 0.1082 0.0959 0.0807 0.0807 0.0734 0.0734 0.0198 0.0198
0.0191 0.0674 0.0376 0.0376 0.0306 0.0339 0.0353 0.0410 0.0410 0.0578
0.0555 0.0531 0.0514 0.0514 0.0508
free energy = -0.544850234540E+02 energy without entropy= -0.530368095427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 37) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.3569536E-05 (-0.6220495E-05)
number of electron 87.9999996 magnetization
augmentation part 1.8997422 magnetization
free energy = -0.544850270235E+02 energy without entropy= -0.530374922473E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0406 2 -94.4393 3 -62.7075 4 -62.0554 5 -62.8557
6 -62.0485 7 -61.9785 8 -62.0220 9 -62.0294 10 -60.1635
11 -79.9782 12 -80.0072 13 -79.8339 14 -79.9307 15 -43.3427
16 -41.7713 17 -41.4502 18 -41.4192 19 -42.2820 20 -41.8381
21 -41.5760 22 -42.9458 23 -42.1890 24 -41.7130 25 -43.3284
26 -43.0298 27 -46.4718 28 -41.6045 29 -41.4044 30 -41.6268
31 -41.4716 32 -41.4643 33 -41.4220 34 -41.5324 35 -41.5719
36 -45.9217 37 -46.2437 38 -43.3166
E-fermi : -5.7431 XC(G=0): -2.0974 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6323 2.00000
2 -20.6264 2.00000
3 -20.6079 2.00000
4 -20.5785 2.00000
5 -16.3154 2.00000
6 -16.3048 2.00000
7 -16.3004 2.00000
8 -16.0930 2.00000
9 -16.0837 2.00000
10 -16.0365 2.00000
11 -15.3627 2.00000
12 -14.5743 2.00000
13 -14.2122 2.00000
14 -12.6766 2.00000
15 -10.6324 2.00000
16 -9.2478 2.00000
17 -8.0471 2.00000
18 -8.0192 2.00000
19 -8.0167 2.00000
20 -8.0132 2.00000
21 -8.0097 2.00000
22 -6.0964 2.03150
23 -6.0062 2.06868
24 -5.9919 2.07081
25 -5.9247 2.02549
26 -5.8652 1.84955
27 -5.8406 1.72651
28 -5.8360 1.69995
29 -5.8311 1.67091
30 -5.8277 1.65001
31 -5.8259 1.63874
32 -5.8210 1.60696
33 -5.8171 1.58119
34 -5.8039 1.48916
35 -5.7997 1.45875
36 -5.7967 1.43625
37 -5.7917 1.39799
38 -5.7871 1.36241
39 -5.7844 1.34119
40 -5.7734 1.25353
41 -5.7705 1.22948
42 -5.7562 1.11064
43 -5.7481 1.04215
44 -5.7474 1.03653
45 -5.7364 0.94331
46 -5.7313 0.90041
47 -5.7199 0.80490
48 -5.7091 0.71699
49 -5.7064 0.69533
50 -5.7051 0.68510
51 -5.6952 0.60732
52 -5.6912 0.57664
53 -5.6882 0.55425
54 -5.6757 0.46380
55 -5.6736 0.44913
56 -5.6694 0.42056
57 -5.6648 0.39034
58 -5.6616 0.36999
59 -5.6518 0.30952
60 -5.6479 0.28679
61 -5.6439 0.26436
62 -5.6388 0.23662
63 -5.6366 0.22509
64 -5.6285 0.18488
65 -5.6073 0.09537
66 -5.5908 0.04091
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.979 27.885 0.000 0.000 0.000 0.000 0.000 0.000
27.885 38.923 0.000 0.000 0.000 0.001 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.000 0.001
0.000 0.000 0.000 4.398 -0.000 0.000 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.204
0.000 0.001 8.206 0.000 0.001 15.324 0.001 0.002
0.000 0.001 0.000 8.207 -0.000 0.001 15.325 -0.001
0.000 0.000 0.001 -0.000 8.204 0.002 -0.001 15.321
total augmentation occupancy for first ion, spin component: 1
1.508 0.191 -0.022 0.002 0.012 0.003 0.003 -0.002
0.191 0.026 0.009 -0.010 -0.007 0.001 -0.000 -0.001
-0.022 0.009 0.468 -0.014 -0.029 0.028 -0.000 -0.001
0.002 -0.010 -0.014 0.434 0.011 -0.000 0.027 -0.000
0.012 -0.007 -0.029 0.011 0.524 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.000 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.000 0.027 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -236.62961 -258.34451 -93.68691 -101.07433 -49.47799 -72.17591
Hartree 740.76665 733.47617 794.54373 -65.72709 -21.78594 -57.17822
E(xc) -296.03703 -296.04447 -295.37223 -0.49716 -0.06862 0.09321
Local -1381.13157 -1342.93211 -1579.57483 171.26432 73.54377 123.93727
n-local -18.66698 -15.12016 -18.92554 4.68085 -0.30752 -4.27587
augment 11.52798 11.47310 11.37394 -0.06003 0.09784 0.24491
Kinetic 1161.41242 1147.37902 1162.74296 -7.46294 -1.82140 9.50541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8518430 -14.2066572 -12.9925811 1.1236197 0.1801313 0.1507959
in kB -4.1597842 -4.5982998 -4.2053372 0.3636844 0.0583035 0.0488084
external PRESSURE = -4.3211404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.205E+01 -.255E+00 0.849E+01 -.206E+01 0.144E+00 -.866E+01 0.129E-01 0.152E+00 0.285E+00 0.743E-02 -.976E-03 -.606E-02
-.206E+02 -.169E+02 0.774E+02 0.184E+02 0.151E+02 -.717E+02 0.223E+01 0.190E+01 -.537E+01 -.193E-01 -.157E-02 0.633E-02
-.758E+01 0.265E+02 0.166E+01 0.824E+01 -.285E+02 -.152E+01 -.838E+00 0.243E+01 -.171E+00 0.151E-01 -.785E-02 0.170E-02
0.181E+02 -.176E+02 0.114E+02 -.282E+02 0.306E+02 -.173E+02 0.102E+02 -.131E+02 0.592E+01 -.217E-01 -.990E-02 -.100E-01
-.196E+01 -.509E+01 0.809E+01 0.176E+01 0.505E+01 -.841E+01 0.332E+00 0.636E-01 0.505E+00 -.811E-02 0.757E-03 0.482E-02
0.134E+02 0.388E+01 0.154E+02 -.190E+02 -.670E+01 -.306E+02 0.575E+01 0.288E+01 0.158E+02 -.712E-02 0.599E-02 -.912E-04
0.139E+02 -.181E+02 0.186E+02 -.250E+02 0.274E+02 -.285E+02 0.110E+02 -.929E+01 0.980E+01 0.453E-02 0.111E-01 0.171E-02
0.385E+01 0.269E+01 0.259E+02 -.299E+01 -.621E+01 -.416E+02 -.912E+00 0.371E+01 0.167E+02 -.114E-01 -.437E-03 -.341E-03
-.202E+02 0.623E+01 -.850E+00 0.352E+02 -.900E+01 -.814E+01 -.151E+02 0.281E+01 0.900E+01 0.337E-01 -.145E-01 -.114E-01
0.250E+02 0.199E+02 -.577E+02 -.269E+02 -.216E+02 0.627E+02 0.207E+01 0.187E+01 -.528E+01 -.198E-01 0.195E-02 0.128E-01
-.185E+02 -.398E+01 0.117E+02 0.193E+02 0.334E+01 -.117E+02 -.108E+01 0.801E+00 0.234E+00 -.542E-02 -.348E-01 0.299E-01
-.752E+01 0.306E+02 -.144E+02 0.783E+01 -.310E+02 0.144E+02 -.379E+00 0.633E+00 0.406E-02 0.249E-01 0.146E-01 -.219E-01
0.462E+01 -.348E+01 0.113E+01 -.559E+01 0.412E+01 -.761E-01 0.106E+01 -.718E+00 -.124E+01 0.673E-02 -.158E-02 0.891E-03
0.117E+01 -.168E+02 -.186E+02 -.124E+01 0.168E+02 0.181E+02 0.806E-01 0.463E-01 0.501E+00 0.218E-01 0.102E-01 0.195E-01
0.317E+02 -.477E+01 -.216E+02 -.361E+02 0.560E+01 0.243E+02 0.441E+01 -.847E+00 -.265E+01 0.651E-02 -.201E-02 -.999E-03
-.151E+01 -.242E+01 -.906E+00 0.147E+01 0.233E+01 0.926E+00 0.335E-02 0.231E-01 -.262E-02 0.680E-02 0.327E-02 0.419E-03
0.183E+01 0.228E+01 -.570E+00 -.188E+01 -.230E+01 0.573E+00 0.635E-02 0.716E-02 0.239E-01 0.200E-02 -.180E-03 -.153E-03
0.185E+01 -.116E+01 -.279E+01 -.186E+01 0.106E+01 0.269E+01 0.170E-01 -.101E-01 -.297E-01 -.284E-02 0.375E-03 0.590E-03
0.688E+01 -.171E+02 0.166E+00 -.713E+01 0.181E+02 -.223E-01 0.786E+00 -.318E+01 -.352E+00 0.634E-05 -.987E-03 -.165E-02
0.848E+00 -.617E+01 -.456E+01 -.696E+00 0.595E+01 0.435E+01 -.776E-01 0.776E-01 -.653E-01 0.120E-01 -.150E-01 -.366E-02
-.123E+01 -.413E+01 -.245E+01 0.123E+01 0.410E+01 0.245E+01 -.216E-01 0.101E-01 -.143E-01 -.165E-03 -.436E-02 -.884E-03
0.343E+01 -.777E+01 -.345E+02 -.361E+01 0.858E+01 0.381E+02 0.212E+00 -.102E+01 -.461E+01 -.335E-02 0.286E-02 0.107E-01
0.820E+00 0.510E+01 0.313E+01 -.601E+00 -.611E+01 -.321E+01 -.644E+00 0.281E+01 0.278E+00 0.107E-02 0.423E-03 -.135E-02
0.649E+01 0.206E+01 -.127E+01 -.627E+01 -.203E+01 0.125E+01 -.330E-01 -.941E-02 -.183E-01 -.543E-02 -.115E-02 -.111E-03
-.239E+02 0.196E+02 -.214E+02 0.272E+02 -.225E+02 0.245E+02 -.323E+01 0.293E+01 -.305E+01 0.568E-02 -.267E-02 0.577E-02
-.115E+02 -.652E+01 -.363E+02 0.131E+02 0.720E+01 0.404E+02 -.174E+01 -.726E+00 -.463E+01 -.116E-02 0.896E-03 -.951E-03
0.145E+02 -.320E+00 0.868E+01 -.167E+02 0.397E+00 -.888E+01 0.377E+01 -.479E-01 0.506E+00 0.154E-01 -.442E-02 0.160E-02
0.998E+00 -.208E+00 0.217E+01 -.977E+00 0.152E+00 -.212E+01 0.212E-03 -.337E-02 0.685E-02 0.470E-03 0.253E-02 -.116E-02
0.156E+01 -.418E+00 0.189E+01 -.155E+01 0.438E+00 -.188E+01 0.206E-02 0.134E-01 0.128E-01 -.281E-02 -.138E-02 0.176E-04
-.129E+01 -.291E+01 -.187E+01 0.118E+01 0.266E+01 0.177E+01 0.129E-01 -.123E-01 -.484E-01 -.534E-02 -.255E-02 0.366E-02
0.306E+01 0.321E-01 -.686E+00 -.295E+01 0.183E-01 0.667E+00 0.337E-01 0.164E-01 -.144E-01 -.478E-02 -.163E-02 0.275E-03
-.340E+01 -.519E+00 0.309E+01 0.336E+01 0.412E+00 -.292E+01 -.183E-01 -.570E-02 0.186E-01 0.118E-02 0.114E-02 -.102E-02
-.336E+00 0.349E+00 0.329E+01 0.379E+00 -.355E+00 -.326E+01 -.876E-02 0.106E-01 0.261E-01 -.336E-02 0.653E-03 0.318E-03
0.166E+01 -.271E+01 -.980E+00 -.167E+01 0.271E+01 0.981E+00 -.658E-03 -.361E-02 -.104E-01 -.255E-02 0.317E-03 -.129E-02
-.208E+01 -.411E+01 0.234E+01 0.197E+01 0.416E+01 -.241E+01 -.136E-01 -.134E-02 -.568E-01 0.187E-02 0.335E-02 -.151E-02
-.766E+01 -.494E+01 -.161E+02 0.792E+01 0.500E+01 0.176E+02 -.652E+00 -.321E+00 -.198E+01 0.126E-01 -.560E-02 0.575E-04
-.183E+02 0.132E+01 0.158E+02 0.199E+02 -.159E+01 -.169E+02 -.294E+01 0.394E+00 0.151E+01 0.983E-02 -.483E-02 0.437E-02
-.215E+02 0.296E+02 -.124E+02 0.245E+02 -.335E+02 0.142E+02 -.303E+01 0.392E+01 -.182E+01 -.322E-02 -.379E-02 -.147E-02
-----------------------------------------------------------------------------------------------
-.113E+02 0.179E+01 -.298E+02 0.142E-13 -.142E-13 0.178E-13 0.113E+02 -.175E+01 0.297E+02 0.618E-01 -.618E-01 0.394E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.004455 0.040350 0.103680
20.47788 2.92237 6.68349 0.004023 0.091644 0.343384
8.62777 2.16376 10.74534 -0.163807 0.381908 -0.030423
21.92097 7.82400 1.23185 0.006741 0.014086 -0.002525
2.89039 15.17704 7.66018 0.121455 0.018006 0.193272
3.37096 11.91004 10.51288 0.169529 0.065869 0.527694
15.07333 11.74146 9.26516 -0.078937 0.006594 -0.084253
0.68062 9.98524 5.65269 -0.063875 0.184810 0.990505
11.64590 4.83515 3.10516 0.004330 0.022884 -0.000662
19.90186 2.50272 8.27923 0.162087 0.166457 -0.234058
16.75718 5.06713 12.35368 -0.288793 0.128438 0.189358
14.81067 2.45771 0.42339 -0.044687 0.253305 -0.049096
8.75633 8.03425 13.02589 0.096568 -0.079053 -0.186422
8.12405 10.36036 17.04600 0.038821 0.040251 0.028656
10.68117 5.02049 3.68894 0.006017 -0.021019 -0.034573
10.03052 13.96769 1.05384 -0.034572 -0.064364 0.018353
6.08131 3.79948 2.13798 -0.047024 -0.014529 0.026919
3.61921 2.99551 10.78204 -0.002047 -0.107162 -0.126746
7.90880 4.81564 10.74867 0.536982 -2.163293 -0.209484
14.42558 5.75854 14.66543 0.085499 -0.158966 -0.274590
16.71312 9.51697 14.69344 -0.020322 -0.027941 -0.008799
0.62874 10.24188 6.80528 0.027141 -0.208637 -0.979546
8.11858 3.94795 10.67101 -0.424159 1.810645 0.192429
5.05150 7.64928 13.61085 0.183725 0.019926 -0.032573
15.76312 11.11548 9.91802 0.106986 0.032716 0.017371
3.77598 12.08321 11.59020 -0.229617 -0.044798 -0.602464
11.85497 7.26814 11.80455 1.645485 0.024545 0.308020
15.08070 15.06037 6.76752 0.021355 -0.057036 0.051158
17.90987 8.91028 6.53909 0.010107 0.031820 0.025011
-0.49910 6.23554 8.99763 -0.098354 -0.263783 -0.147068
0.28943 9.57160 12.02092 0.130814 0.065542 -0.032003
6.74677 13.74367 8.47476 -0.060845 -0.110730 0.180884
2.30765 2.13798 3.51304 0.029893 0.005110 0.059732
2.27112 12.67084 0.62668 -0.004457 -0.008959 -0.010391
8.28327 11.26150 10.63574 -0.122824 0.048155 -0.134038
12.39096 7.39776 12.70832 -0.379356 -0.265483 -0.486654
12.72447 7.18548 11.50570 -1.319082 0.123813 0.444165
0.57632 6.97704 1.62582 -0.009253 0.018881 -0.034227
-----------------------------------------------------------------------------------
total drift: 0.018739 -0.013923 -0.019862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.4850270235 eV
energy without entropy= -53.0374922473 energy(sigma->0) = -54.00251543
d Force = 0.1435941E+00[ 0.100E+00, 0.187E+00] d Energy = 0.1429807E+00 0.613E-03
d Force =-0.1730854E+01[-0.998E+00,-0.246E+01] d Ewald =-0.1740516E+01 0.966E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.850E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.4058
eigenvalue spectrum of G is 90.4752 90.4752 26.5806 26.5806 18.2572 18.2572 6.0033 6.0033 2.1132 2.1132
0.7661 0.8291 0.8291 0.9019 0.9019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1398675E+00 (-0.4136573E+01)
number of electron 88.0000003 magnetization
augmentation part 1.9117041 magnetization
free energy = -0.543451559669E+02 energy without entropy= -0.529041356684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9099869E+01 (-0.2374472E+01)
number of electron 87.9999942 magnetization
augmentation part 1.1217160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0400
0.0400
free energy = -0.634450252933E+02 energy without entropy= -0.630964602773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2944713E+01 (-0.4314071E+00)
number of electron 88.0000019 magnetization
augmentation part 1.9148735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0575
0.0781 0.0370
free energy = -0.605003122853E+02 energy without entropy= -0.597560255267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3234614E+01 (-0.3649395E+00)
number of electron 88.0000068 magnetization
augmentation part 2.4009487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0574
0.0926 0.0397 0.0397
free energy = -0.572656981310E+02 energy without entropy= -0.566067879767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1839787E+01 (-0.3849631E+00)
number of electron 87.9999992 magnetization
augmentation part 2.6775267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0528
0.0939 0.0402 0.0402 0.0368
free energy = -0.554259107718E+02 energy without entropy= -0.547502492058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9785711E+00 (-0.1082928E+00)
number of electron 88.0000014 magnetization
augmentation part 1.7511346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0533
0.0805 0.0805 0.0382 0.0382 0.0293
free energy = -0.544473396415E+02 energy without entropy= -0.531170134610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5906371E-01 (-0.7995481E-01)
number of electron 88.0000007 magnetization
augmentation part 1.9699092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0565
0.1034 0.1034 0.0394 0.0394 0.0301 0.0232
free energy = -0.543882759279E+02 energy without entropy= -0.531309680929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1426128E-01 (-0.8812065E-01)
number of electron 88.0000004 magnetization
augmentation part 2.1133012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0629
0.1388 0.1388 0.0413 0.0413 0.0319 0.0309 0.0171
free energy = -0.544025372038E+02 energy without entropy= -0.532584147824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5473225E-01 (-0.1082261E+00)
number of electron 87.9999999 magnetization
augmentation part 1.8593492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0573
0.1385 0.1385 0.0425 0.0425 0.0305 0.0305 0.0235 0.0118
free energy = -0.543478049579E+02 energy without entropy= -0.530790410154E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8599908E-01 (-0.4203505E-01)
number of electron 88.0000004 magnetization
augmentation part 1.8345990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0610
0.1255 0.1255 0.0718 0.0718 0.0411 0.0411 0.0289 0.0289 0.0145
free energy = -0.542618058807E+02 energy without entropy= -0.528595836816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1092453E+00 (-0.5159726E-01)
number of electron 87.9999998 magnetization
augmentation part 2.0620353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0817
0.1893 0.1893 0.1690 0.0789 0.0421 0.0421 0.0394 0.0265 0.0265 0.0143
free energy = -0.543710511867E+02 energy without entropy= -0.530346441235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 12) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9423746E-01 (-0.8245053E-01)
number of electron 88.0000000 magnetization
augmentation part 1.7879914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0857
0.2053 0.2053 0.1906 0.1090 0.0436 0.0436 0.0394 0.0394 0.0260 0.0260
0.0144
free energy = -0.544652886481E+02 energy without entropy= -0.531052736456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8113164E-01 (-0.5009279E-01)
number of electron 88.0000000 magnetization
augmentation part 2.0034392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0957
0.2572 0.2572 0.1709 0.1709 0.0600 0.0431 0.0431 0.0401 0.0401 0.0260
0.0260 0.0144
free energy = -0.543841570105E+02 energy without entropy= -0.530087926265E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3859755E-01 (-0.6006788E-01)
number of electron 88.0000001 magnetization
augmentation part 1.9054566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1146
0.4027 0.4027 0.1685 0.1685 0.0774 0.0433 0.0433 0.0407 0.0407 0.0357
0.0260 0.0260 0.0144
free energy = -0.544227545618E+02 energy without entropy= -0.530212298469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3008101E-01 (-0.4578166E-01)
number of electron 88.0000005 magnetization
augmentation part 1.8703947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1168
0.4374 0.4374 0.1695 0.1695 0.0924 0.0433 0.0433 0.0561 0.0473 0.0399
0.0144 0.0260 0.0260 0.0333
free energy = -0.543926735526E+02 energy without entropy= -0.530447736146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1785642E-02 (-0.2971421E-01)
number of electron 88.0000001 magnetization
augmentation part 1.9203970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.4259 0.4259 0.2467 0.1720 0.1720 0.0750 0.0432 0.0432 0.0144 0.0441
0.0441 0.0260 0.0260 0.0379 0.0336
free energy = -0.543908879109E+02 energy without entropy= -0.529076663932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1258341E-01 (-0.2287615E-01)
number of electron 88.0000004 magnetization
augmentation part 1.9033190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.5165 0.3476 0.3476 0.1714 0.1714 0.0763 0.0587 0.0433 0.0433 0.0144
0.0406 0.0406 0.0260 0.0260 0.0326 0.0326
free energy = -0.544034713237E+02 energy without entropy= -0.529599242166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2316103E-01 (-0.9362850E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8857562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.5918 0.3647 0.3647 0.1704 0.1704 0.0975 0.0718 0.0433 0.0433 0.0144
0.0427 0.0427 0.0421 0.0260 0.0260 0.0335 0.0322
free energy = -0.543803102915E+02 energy without entropy= -0.529618743774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 19) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2118383E-02 (-0.3688309E-02)
number of electron 88.0000003 magnetization
augmentation part 1.9452765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.6440 0.4366 0.4366 0.1701 0.1701 0.1628 0.0771 0.0433 0.0433 0.0551
0.0501 0.0144 0.0394 0.0394 0.0260 0.0260 0.0325 0.0311
free energy = -0.543824286749E+02 energy without entropy= -0.529495987922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 20) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1751652E-02 (-0.3691194E-02)
number of electron 88.0000003 magnetization
augmentation part 1.9144229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1501
0.6991 0.5305 0.5305 0.2009 0.1699 0.1699 0.0895 0.0686 0.0433 0.0433
0.0561 0.0144 0.0400 0.0400 0.0409 0.0260 0.0260 0.0327 0.0310
free energy = -0.543841803273E+02 energy without entropy= -0.529659798518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2731373E-02 (-0.3000111E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9477743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1559
0.6770 0.5905 0.5905 0.2400 0.1693 0.1693 0.1513 0.0718 0.0718 0.0433
0.0433 0.0144 0.0460 0.0460 0.0391 0.0391 0.0260 0.0260 0.0325 0.0310
free energy = -0.543814489542E+02 energy without entropy= -0.529605357705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4280571E-03 (-0.2080842E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9276641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1750
0.8092 0.8092 0.4502 0.4502 0.2046 0.1691 0.1691 0.0916 0.0681 0.0681
0.0433 0.0433 0.0144 0.0456 0.0456 0.0392 0.0392 0.0260 0.0260 0.0326
0.0310
free energy = -0.543810208971E+02 energy without entropy= -0.529436445310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1719479E-02 (-0.2534008E-02)
number of electron 88.0000002 magnetization
augmentation part 1.9361354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2031
1.1537 1.1537 0.4499 0.4499 0.2090 0.1694 0.1694 0.1211 0.0748 0.0748
0.0433 0.0433 0.0580 0.0144 0.0454 0.0454 0.0392 0.0392 0.0260 0.0260
0.0326 0.0310
free energy = -0.543827403765E+02 energy without entropy= -0.529649544879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1515228E-03 (-0.3398823E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8837731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2170
1.3479 1.3479 0.4531 0.4531 0.2176 0.1694 0.1694 0.1592 0.0922 0.0708
0.0708 0.0433 0.0433 0.0144 0.0538 0.0451 0.0451 0.0392 0.0392 0.0260
0.0260 0.0326 0.0310
free energy = -0.543825888537E+02 energy without entropy= -0.529273756244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2282535E-03 (-0.2317788E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8805089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2221
1.8046 1.0876 0.4517 0.4517 0.2266 0.1693 0.1693 0.1960 0.1169 0.0786
0.0701 0.0701 0.0433 0.0433 0.0144 0.0528 0.0453 0.0453 0.0392 0.0392
0.0260 0.0260 0.0326 0.0310
free energy = -0.543828171073E+02 energy without entropy= -0.529248869683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.9365357E-03 (-0.1302872E-02)
number of electron 88.0000003 magnetization
augmentation part 1.8615665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2211
1.9302 1.0123 0.4356 0.4356 0.2609 0.2195 0.1692 0.1692 0.1651 0.0916
0.0726 0.0726 0.0433 0.0433 0.0144 0.0567 0.0521 0.0260 0.0260 0.0448
0.0448 0.0392 0.0392 0.0326 0.0310
free energy = -0.543837536430E+02 energy without entropy= -0.529136166969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1337803E-02 (-0.3909862E-03)
number of electron 88.0000003 magnetization
augmentation part 1.8774570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.9602 0.9853 0.4234 0.4234 0.2774 0.2378 0.1693 0.1693 0.1979 0.0944
0.0774 0.0774 0.0144 0.0433 0.0433 0.0609 0.0609 0.0260 0.0260 0.0515
0.0451 0.0451 0.0392 0.0392 0.0326 0.0310
free energy = -0.543824158396E+02 energy without entropy= -0.529224832804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2795247E-03 (-0.2482242E-03)
number of electron 88.0000002 magnetization
augmentation part 1.8837106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2125
1.9594 0.9810 0.4169 0.4169 0.2643 0.2643 0.1693 0.1693 0.2050 0.0921
0.0921 0.0865 0.0670 0.0670 0.0144 0.0433 0.0433 0.0260 0.0260 0.0310
0.0326 0.0392 0.0392 0.0509 0.0509 0.0446 0.0446
free energy = -0.543821363149E+02 energy without entropy= -0.529248563351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1846956E-04 (-0.7552762E-04)
number of electron 88.0000002 magnetization
augmentation part 1.8881358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
1.9470 0.9778 0.4425 0.4425 0.3622 0.3622 0.2094 0.1695 0.1695 0.1344
0.1344 0.0877 0.0718 0.0718 0.0433 0.0433 0.0144 0.0585 0.0561 0.0260
0.0260 0.0508 0.0450 0.0450 0.0392 0.0392 0.0326 0.0310
free energy = -0.543821547845E+02 energy without entropy= -0.529268067572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5611534E-03 (-0.1391408E-03)
number of electron 88.0000002 magnetization
augmentation part 1.8960323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.9332 0.9329 0.5457 0.5457 0.4598 0.4598 0.2059 0.1694 0.1694 0.1541
0.1541 0.0984 0.0816 0.0723 0.0723 0.0144 0.0433 0.0433 0.0260 0.0260
0.0608 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0536 0.0509
free energy = -0.543815936311E+02 energy without entropy= -0.529309531852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1263722E-03 (-0.1790500E-03)
number of electron 88.0000003 magnetization
augmentation part 1.9065590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.9582 0.8629 0.6122 0.6122 0.4363 0.4363 0.2201 0.2201 0.1694 0.1694
0.1739 0.1085 0.0888 0.0144 0.0732 0.0732 0.0433 0.0433 0.0683 0.0260
0.0260 0.0595 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0535 0.0508
free energy = -0.543817200033E+02 energy without entropy= -0.529396963808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2161824E-03 (-0.1423272E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9044461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2267
1.9583 0.8753 0.6674 0.6674 0.3969 0.3969 0.2363 0.2363 0.1694 0.1694
0.1762 0.1334 0.1045 0.0875 0.0722 0.0722 0.0144 0.0433 0.0433 0.0260
0.0260 0.0603 0.0600 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0530
0.0511
free energy = -0.543819361857E+02 energy without entropy= -0.529391070355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 33) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4284141E-04 (-0.1149035E-03)
number of electron 88.0000004 magnetization
augmentation part 1.9042229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.9629 1.0329 0.8600 0.8600 0.4094 0.4094 0.3515 0.3515 0.1694 0.1694
0.1981 0.1709 0.1096 0.0895 0.0737 0.0737 0.0144 0.0433 0.0433 0.0690
0.0260 0.0260 0.0615 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0568
0.0509 0.0531
free energy = -0.543819790271E+02 energy without entropy= -0.529406416890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1286853E-03 (-0.1557067E-03)
number of electron 88.0000003 magnetization
augmentation part 1.8871197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
1.9874 1.0041 0.9303 0.9303 0.4284 0.4284 0.3777 0.3777 0.1694 0.1694
0.1997 0.1719 0.1073 0.1073 0.0901 0.0144 0.0730 0.0730 0.0741 0.0433
0.0433 0.0260 0.0260 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0603
0.0568 0.0509 0.0530
free energy = -0.543821077124E+02 energy without entropy= -0.529332230697E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4015693E-03 (-0.7470488E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8868760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
2.0768 1.1378 1.1378 0.5507 0.5507 0.4773 0.4773 0.4325 0.1694 0.1694
0.2197 0.1966 0.1722 0.1104 0.0898 0.0144 0.0433 0.0433 0.0760 0.0727
0.0727 0.0260 0.0260 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0640
0.0607 0.0509 0.0530 0.0561
free energy = -0.543817061431E+02 energy without entropy= -0.529335821556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1303164E-03 (-0.9560020E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8982368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
2.0943 1.1411 1.1411 0.5421 0.5421 0.4891 0.4891 0.4357 0.1694 0.1694
0.2066 0.2066 0.1674 0.1136 0.0997 0.0904 0.0735 0.0735 0.0144 0.0433
0.0433 0.0697 0.0260 0.0260 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449
0.0610 0.0590 0.0509 0.0531 0.0561
free energy = -0.543815758266E+02 energy without entropy= -0.529393778402E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2983418E-03 (-0.3293907E-04)
number of electron 88.0000003 magnetization
augmentation part 1.9005977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
2.1192 1.0955 1.0955 0.5671 0.5671 0.5278 0.4714 0.4714 0.2806 0.2806
0.1694 0.1694 0.1851 0.1796 0.1098 0.0900 0.0144 0.0433 0.0433 0.0733
0.0733 0.0728 0.0260 0.0260 0.0652 0.0310 0.0326 0.0392 0.0392 0.0449
0.0449 0.0616 0.0568 0.0510 0.0527 0.0546
free energy = -0.543818741685E+02 energy without entropy= -0.529402899021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 38) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1452218E-03 (-0.5288115E-04)
number of electron 88.0000004 magnetization
augmentation part 1.9097068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
2.1268 1.0763 1.0763 0.6679 0.6679 0.6372 0.4222 0.4222 0.3604 0.3604
0.2299 0.1694 0.1694 0.2071 0.1701 0.1101 0.0899 0.0144 0.0732 0.0732
0.0739 0.0433 0.0433 0.0260 0.0260 0.0655 0.0310 0.0326 0.0392 0.0392
0.0449 0.0449 0.0605 0.0567 0.0509 0.0529 0.0533
free energy = -0.543820193903E+02 energy without entropy= -0.529453608590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1093348E-03 (-0.3792800E-04)
number of electron 88.0000004 magnetization
augmentation part 1.8975840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2681
2.1294 1.0660 1.0660 0.7417 0.7417 0.6514 0.4252 0.4252 0.3488 0.3488
0.1694 0.1694 0.2109 0.2109 0.1691 0.1691 0.1099 0.0899 0.0144 0.0433
0.0433 0.0733 0.0733 0.0735 0.0260 0.0260 0.0655 0.0310 0.0326 0.0392
0.0392 0.0449 0.0449 0.0606 0.0567 0.0509 0.0529 0.0534
free energy = -0.543821287251E+02 energy without entropy= -0.529383134990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 40) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8394659E-04 (-0.1800275E-04)
number of electron 88.0000004 magnetization
augmentation part 1.8968855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
2.1367 1.1656 1.1656 0.9765 0.9765 0.7501 0.4394 0.4394 0.3737 0.3737
0.3370 0.2847 0.1694 0.1694 0.1968 0.1723 0.1100 0.0899 0.0144 0.0433
0.0433 0.0732 0.0732 0.0737 0.0260 0.0260 0.0310 0.0326 0.0392 0.0392
0.0655 0.0449 0.0449 0.0606 0.0509 0.0529 0.0534 0.0568 0.0566
free energy = -0.543822126717E+02 energy without entropy= -0.529382480896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 41) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.9062862E-04 (-0.2854830E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8952765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
2.1321 1.3578 1.3578 1.1912 1.1912 0.8518 0.4464 0.4464 0.4387 0.3840
0.3624 0.3624 0.2645 0.1694 0.1694 0.1974 0.1720 0.1100 0.0899 0.0144
0.0433 0.0433 0.0732 0.0732 0.0737 0.0260 0.0260 0.0655 0.0310 0.0326
0.0392 0.0392 0.0449 0.0449 0.0606 0.0509 0.0529 0.0534 0.0567 0.0563
free energy = -0.543821220430E+02 energy without entropy= -0.529365788034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 42) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1777380E-03 (-0.1323960E-04)
number of electron 88.0000003 magnetization
augmentation part 1.8995448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
2.3886 1.5676 1.3653 1.3653 0.8976 0.6819 0.6819 0.4431 0.4431 0.4018
0.3651 0.3651 0.3040 0.2743 0.1694 0.1694 0.1973 0.1721 0.1100 0.0899
0.0144 0.0433 0.0433 0.0732 0.0732 0.0737 0.0260 0.0260 0.0655 0.0310
0.0326 0.0392 0.0392 0.0449 0.0449 0.0606 0.0509 0.0529 0.0534 0.0567
0.0563
free energy = -0.543822997810E+02 energy without entropy= -0.529384494586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 43) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.8294560E-04 (-0.5355295E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9022914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3289
2.4061 1.4781 1.3698 1.3698 0.8263 0.6941 0.6941 0.4429 0.4429 0.4248
0.4248 0.3703 0.3703 0.3223 0.2699 0.1694 0.1694 0.1973 0.1721 0.1100
0.0899 0.0144 0.0732 0.0732 0.0737 0.0433 0.0433 0.0260 0.0260 0.0655
0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0606 0.0509 0.0529 0.0534
0.0567 0.0563
free energy = -0.543823827266E+02 energy without entropy= -0.529398651238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 44) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.1932329E-04 (-0.8065296E-06)
number of electron 88.0000003 magnetization
augmentation part 1.9023113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
2.4660 1.5216 1.4174 1.4174 0.9993 0.9993 0.8788 0.5194 0.5194 0.4439
0.4439 0.4109 0.3672 0.3672 0.3008 0.2729 0.1694 0.1694 0.1973 0.1721
0.1100 0.0899 0.0144 0.0433 0.0433 0.0732 0.0732 0.0737 0.0260 0.0260
0.0655 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0606 0.0509 0.0529
0.0534 0.0567 0.0563
free energy = -0.543824020499E+02 energy without entropy= -0.529399123091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 45) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.1003405E-04 (-0.2609024E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9017110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.5948 1.8001 1.4478 1.4478 1.0259 1.0259 0.8745 0.5709 0.5709 0.4439
0.4439 0.3692 0.3692 0.3577 0.3577 0.2775 0.2775 0.1694 0.1694 0.1973
0.1721 0.1100 0.0899 0.0144 0.0433 0.0433 0.0732 0.0732 0.0737 0.0260
0.0260 0.0655 0.0310 0.0326 0.0392 0.0392 0.0449 0.0449 0.0606 0.0509
0.0529 0.0534 0.0567 0.0563
free energy = -0.543824120840E+02 energy without entropy= -0.529396619554E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 46) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.1052621E-04 (-0.6284854E-06)
number of electron 88.0000003 magnetization
augmentation part 1.9031283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
2.5033 1.6473 1.4455 1.4455 1.0886 1.0886 0.7433 0.7433 0.4286 0.4286
0.4209 0.3491 0.3108 0.2805 0.2066 0.1699 0.1103 0.0896 0.0109 0.0115
0.0152 0.0142 0.0266 0.0757 0.0706 0.0706 0.0318 0.0335 0.0348 0.0382
0.0382 0.0660 0.0624 0.0480 0.0586 0.0502 0.0567 0.0526 0.0542 0.0539
free energy = -0.543824226102E+02 energy without entropy= -0.529403769597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 47) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.4806554E-05 (-0.3286282E-05)
number of electron 88.0000003 magnetization
augmentation part 1.9031283 magnetization
free energy = -0.543824274167E+02 energy without entropy= -0.529390813492E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -97.0456 2 -94.4597 3 -62.6861 4 -62.0504 5 -62.8635
6 -62.0220 7 -61.9904 8 -62.0529 9 -62.0333 10 -60.1770
11 -79.9907 12 -80.0103 13 -79.8354 14 -79.9324 15 -43.3531
16 -41.7746 17 -41.4542 18 -41.4261 19 -42.3059 20 -41.8493
21 -41.5848 22 -42.8269 23 -42.1885 24 -41.7169 25 -43.3015
26 -43.1885 27 -46.2416 28 -41.6084 29 -41.4082 30 -41.6139
31 -41.4786 32 -41.4749 33 -41.4252 34 -41.5357 35 -41.5807
36 -45.7322 37 -46.0237 38 -43.3611
E-fermi : -5.7468 XC(G=0): -2.0981 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6364 2.00000
2 -20.6334 2.00000
3 -20.6109 2.00000
4 -20.5813 2.00000
5 -16.3347 2.00000
6 -16.3238 2.00000
7 -16.2848 2.00000
8 -16.2000 2.00000
9 -15.9527 2.00000
10 -15.8079 2.00000
11 -15.3404 2.00000
12 -14.6363 2.00000
13 -14.2148 2.00000
14 -12.6793 2.00000
15 -10.5186 2.00000
16 -9.2737 2.00000
17 -8.0485 2.00000
18 -8.0221 2.00000
19 -8.0208 2.00000
20 -8.0157 2.00000
21 -8.0136 2.00000
22 -6.1116 2.02705
23 -5.9989 2.07054
24 -5.9788 2.06952
25 -5.9270 2.02316
26 -5.8666 1.83917
27 -5.8440 1.72449
28 -5.8409 1.70704
29 -5.8357 1.67612
30 -5.8325 1.65645
31 -5.8315 1.65073
32 -5.8254 1.61166
33 -5.8205 1.57924
34 -5.8086 1.49622
35 -5.8040 1.46285
36 -5.8002 1.43478
37 -5.7955 1.39924
38 -5.7915 1.36816
39 -5.7887 1.34619
40 -5.7760 1.24435
41 -5.7736 1.22479
42 -5.7595 1.10733
43 -5.7517 1.04153
44 -5.7512 1.03707
45 -5.7400 0.94222
46 -5.7339 0.89144
47 -5.7243 0.81087
48 -5.7137 0.72381
49 -5.7100 0.69473
50 -5.7091 0.68740
51 -5.6984 0.60357
52 -5.6945 0.57365
53 -5.6923 0.55735
54 -5.6798 0.46704
55 -5.6773 0.44906
56 -5.6729 0.41917
57 -5.6686 0.39085
58 -5.6652 0.36909
59 -5.6556 0.30990
60 -5.6528 0.29353
61 -5.6492 0.27302
62 -5.6447 0.24844
63 -5.6394 0.22059
64 -5.6324 0.18574
65 -5.5998 0.05698
66 -5.5920 0.03388
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.980 27.885 0.000 0.000 0.000 0.000 0.001 0.000
27.885 38.923 0.000 0.000 0.000 0.000 0.001 0.000
0.000 0.000 4.397 0.000 0.000 8.206 0.001 0.001
0.000 0.000 0.000 4.397 -0.000 0.001 8.207 -0.000
0.000 0.000 0.000 -0.000 4.396 0.001 -0.000 8.205
0.000 0.000 8.206 0.001 0.001 15.324 0.001 0.002
0.001 0.001 0.001 8.207 -0.000 0.001 15.325 -0.001
0.000 0.000 0.001 -0.000 8.205 0.002 -0.001 15.321
total augmentation occupancy for first ion, spin component: 1
1.506 0.192 -0.022 0.002 0.012 0.003 0.003 -0.002
0.192 0.026 0.010 -0.011 -0.007 0.001 -0.000 -0.001
-0.022 0.010 0.469 -0.020 -0.030 0.028 -0.000 -0.001
0.002 -0.011 -0.020 0.438 0.012 -0.000 0.027 -0.000
0.012 -0.007 -0.030 0.012 0.517 -0.001 -0.000 0.032
0.003 0.001 0.028 -0.000 -0.001 0.002 0.000 -0.000
0.003 -0.000 -0.000 0.027 -0.000 0.000 0.002 -0.000
-0.002 -0.001 -0.001 -0.000 0.032 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald -237.44142 -261.48136 -90.34151 -102.29833 -49.03055 -69.56901
Hartree 741.57664 731.65619 795.91340 -66.01726 -22.44399 -55.86177
E(xc) -295.93293 -295.91338 -295.23528 -0.50571 -0.07922 0.09202
Local -1380.48773 -1338.46718 -1584.34048 172.95494 74.21581 120.18812
n-local -18.44155 -14.98571 -18.80888 4.60828 0.02616 -4.16457
augment 11.54810 11.49728 11.36829 -0.05941 0.08977 0.25307
Kinetic 1160.51399 1147.32362 1162.30067 -7.42397 -2.58927 9.53329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7586086 -14.4642377 -13.2374907 1.2585493 0.1887062 0.4711492
in kB -4.1296068 -4.6816715 -4.2846076 0.4073574 0.0610789 0.1524979
external PRESSURE = -4.3652953 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.217E+01 -.272E+00 0.832E+01 -.218E+01 0.172E+00 -.852E+01 0.182E-01 0.132E+00 0.307E+00 -.831E-03 0.219E-02 -.273E-02
-.190E+02 -.146E+02 0.775E+02 0.169E+02 0.131E+02 -.719E+02 0.198E+01 0.156E+01 -.514E+01 -.560E-02 -.217E-02 0.790E-02
-.788E+01 0.274E+02 0.161E+01 0.872E+01 -.299E+02 -.144E+01 -.104E+01 0.298E+01 -.203E+00 -.745E-03 -.281E-02 -.540E-03
0.181E+02 -.177E+02 0.115E+02 -.283E+02 0.308E+02 -.175E+02 0.102E+02 -.130E+02 0.597E+01 -.375E-02 -.421E-03 0.369E-03
-.207E+01 -.499E+01 0.798E+01 0.188E+01 0.490E+01 -.834E+01 0.318E+00 0.129E+00 0.575E+00 -.408E-02 0.624E-03 -.192E-02
0.137E+02 0.436E+01 0.162E+02 -.194E+02 -.738E+01 -.319E+02 0.576E+01 0.302E+01 0.158E+02 -.222E-02 0.240E-02 -.320E-03
0.136E+02 -.180E+02 0.186E+02 -.245E+02 0.274E+02 -.285E+02 0.108E+02 -.939E+01 0.987E+01 0.429E-02 0.301E-03 -.302E-03
0.360E+01 0.161E+01 0.253E+02 -.262E+01 -.445E+01 -.408E+02 -.107E+01 0.305E+01 0.168E+02 -.360E-02 -.658E-04 -.744E-03
-.202E+02 0.643E+01 -.788E+00 0.353E+02 -.926E+01 -.825E+01 -.150E+02 0.285E+01 0.903E+01 0.545E-02 -.519E-04 -.146E-02
0.237E+02 0.177E+02 -.579E+02 -.255E+02 -.192E+02 0.630E+02 0.200E+01 0.168E+01 -.549E+01 -.144E-02 0.114E-02 -.443E-02
-.191E+02 -.423E+01 0.122E+02 0.199E+02 0.355E+01 -.123E+02 -.112E+01 0.815E+00 0.279E+00 0.385E-02 -.797E-03 0.122E-02
-.720E+01 0.309E+02 -.148E+02 0.752E+01 -.312E+02 0.147E+02 -.370E+00 0.574E+00 0.185E-01 0.816E-02 0.384E-02 -.273E-03
0.517E+01 -.396E+01 0.895E+00 -.611E+01 0.460E+01 0.151E+00 0.101E+01 -.734E+00 -.124E+01 0.177E-02 0.657E-02 0.619E-02
0.117E+01 -.168E+02 -.181E+02 -.121E+01 0.168E+02 0.176E+02 0.664E-01 0.304E-01 0.514E+00 -.148E-02 0.279E-02 -.275E-02
0.317E+02 -.483E+01 -.217E+02 -.361E+02 0.567E+01 0.243E+02 0.441E+01 -.861E+00 -.266E+01 -.418E-03 0.272E-03 0.371E-03
-.142E+01 -.236E+01 -.866E+00 0.139E+01 0.228E+01 0.885E+00 0.299E-02 0.231E-01 -.259E-02 0.103E-03 -.912E-03 0.656E-03
0.185E+01 0.229E+01 -.561E+00 -.190E+01 -.232E+01 0.563E+00 0.617E-02 0.705E-02 0.239E-01 -.546E-03 -.142E-03 0.291E-03
0.172E+01 -.131E+01 -.291E+01 -.174E+01 0.119E+01 0.279E+01 0.166E-01 -.125E-01 -.320E-01 -.174E-02 -.379E-03 -.463E-04
0.634E+01 -.163E+02 0.127E-01 -.641E+01 0.166E+02 0.684E-01 0.622E+00 -.283E+01 -.363E+00 -.141E-02 0.400E-02 0.616E-03
0.105E+01 -.615E+01 -.467E+01 -.881E+00 0.594E+01 0.443E+01 -.779E-01 0.799E-01 -.677E-01 0.207E-02 -.370E-03 -.349E-03
-.124E+01 -.414E+01 -.243E+01 0.124E+01 0.411E+01 0.244E+01 -.208E-01 0.104E-01 -.138E-01 0.296E-03 -.553E-03 -.398E-04
0.371E+01 -.628E+01 -.341E+02 -.390E+01 0.686E+01 0.373E+02 0.245E+00 -.808E+00 -.445E+01 -.104E-02 0.183E-04 -.445E-03
0.204E+01 0.319E+01 0.336E+01 -.199E+01 -.354E+01 -.340E+01 -.444E+00 0.238E+01 0.299E+00 -.295E-02 0.836E-02 0.660E-03
0.649E+01 0.198E+01 -.128E+01 -.627E+01 -.195E+01 0.126E+01 -.327E-01 -.936E-02 -.185E-01 -.303E-03 0.545E-03 0.813E-03
-.235E+02 0.198E+02 -.215E+02 0.267E+02 -.226E+02 0.245E+02 -.315E+01 0.293E+01 -.304E+01 0.184E-03 0.697E-03 -.718E-03
-.119E+02 -.693E+01 -.369E+02 0.137E+02 0.776E+01 0.416E+02 -.184E+01 -.812E+00 -.485E+01 0.339E-03 0.708E-03 0.246E-02
0.142E+02 -.355E+00 0.774E+01 -.160E+02 0.420E+00 -.784E+01 0.365E+01 -.476E-01 0.327E+00 0.198E-02 0.549E-03 0.765E-03
0.102E+01 -.205E+00 0.216E+01 -.100E+01 0.152E+00 -.211E+01 0.614E-03 -.304E-02 0.655E-02 0.134E-02 0.656E-04 -.879E-04
0.152E+01 -.385E+00 0.187E+01 -.152E+01 0.403E+00 -.186E+01 0.219E-02 0.134E-01 0.125E-01 -.411E-04 -.275E-03 0.116E-04
-.121E+01 -.264E+01 -.177E+01 0.111E+01 0.242E+01 0.169E+01 0.138E-01 -.694E-02 -.445E-01 -.172E-02 -.927E-03 -.247E-03
0.306E+01 0.376E-01 -.715E+00 -.296E+01 0.106E-01 0.692E+00 0.338E-01 0.168E-01 -.144E-01 -.129E-02 -.474E-04 0.248E-03
-.334E+01 -.538E+00 0.308E+01 0.332E+01 0.416E+00 -.291E+01 -.170E-01 -.735E-02 0.196E-01 -.962E-03 -.665E-03 -.105E-02
-.362E+00 0.373E+00 0.327E+01 0.402E+00 -.377E+00 -.324E+01 -.897E-02 0.107E-01 0.259E-01 -.848E-03 -.152E-03 0.347E-03
0.160E+01 -.270E+01 -.977E+00 -.160E+01 0.269E+01 0.977E+00 -.530E-03 -.354E-02 -.106E-01 -.251E-03 0.107E-03 0.195E-03
-.206E+01 -.402E+01 0.220E+01 0.195E+01 0.409E+01 -.230E+01 -.152E-01 0.521E-04 -.573E-01 0.922E-05 -.184E-04 0.396E-03
-.827E+01 -.495E+01 -.156E+02 0.857E+01 0.497E+01 0.169E+02 -.722E+00 -.304E+00 -.186E+01 0.181E-02 0.112E-03 0.610E-03
-.175E+02 0.125E+01 0.164E+02 0.188E+02 -.148E+01 -.174E+02 -.276E+01 0.374E+00 0.156E+01 0.186E-02 0.272E-03 0.838E-03
-.216E+02 0.296E+02 -.125E+02 0.247E+02 -.337E+02 0.144E+02 -.307E+01 0.396E+01 -.186E+01 -.665E-04 -.121E-02 0.675E-03
-----------------------------------------------------------------------------------------------
-.104E+02 0.221E+01 -.300E+02 -.213E-13 -.284E-13 -.373E-13 0.104E+02 -.224E+01 0.300E+02 -.382E-02 0.236E-01 0.717E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.37885 7.42325 7.37335 0.006464 0.034146 0.110043
20.44940 2.87660 6.65406 -0.049026 0.036373 0.494972
8.63270 2.19277 10.74250 -0.199161 0.499077 -0.036737
21.92239 7.82063 1.23155 -0.061831 0.103841 -0.041482
2.89330 15.21849 7.69239 0.117263 0.038497 0.214897
3.35544 11.90980 10.50758 0.018759 0.001415 0.125772
15.07851 11.74476 9.26137 -0.029077 -0.038523 -0.037665
0.68439 9.99838 5.63775 -0.090494 0.202290 1.306275
11.64414 4.83415 3.10488 0.019299 0.019797 -0.010461
19.90064 2.50443 8.27982 0.211185 0.186839 -0.399445
16.75247 5.05444 12.38501 -0.310008 0.134655 0.207250
14.82044 2.45766 0.41526 -0.041988 0.233308 -0.045855
8.76838 8.01895 13.02888 0.081346 -0.085642 -0.187332
8.15779 10.34006 17.08910 0.026183 0.038601 0.033431
10.68153 5.02209 3.68986 -0.008631 -0.018031 -0.025250
10.03448 13.97306 1.05356 -0.032038 -0.061740 0.018052
6.08180 3.79974 2.13759 -0.047146 -0.014930 0.026671
3.57360 2.99269 10.73602 -0.009011 -0.131665 -0.153344
7.91588 4.82563 10.75751 0.550620 -2.490078 -0.280471
14.42719 5.76739 14.62620 0.093002 -0.136036 -0.303360
16.71373 9.51802 14.69370 -0.019674 -0.027617 -0.009002
0.62066 10.21325 6.81511 0.054872 -0.227630 -1.295880
8.11131 3.91145 10.66250 -0.398317 2.036741 0.265405
5.06156 7.65226 13.60846 0.185764 0.018761 -0.032986
15.76102 11.11087 9.92015 0.056056 0.077210 -0.029654
3.75578 12.09083 11.56531 -0.077839 0.016551 -0.193594
11.83474 7.27188 11.83109 1.827025 0.018798 0.227191
15.08034 15.06167 6.76651 0.022332 -0.055685 0.049955
17.90979 8.91044 6.53797 0.009422 0.031855 0.024625
-0.44534 6.25689 9.04649 -0.088999 -0.225193 -0.125940
0.28953 9.57883 12.02120 0.133536 0.065163 -0.037130
6.76003 13.73020 8.47922 -0.043570 -0.129463 0.192616
2.30701 2.14112 3.50823 0.029819 0.006403 0.057248
2.27164 12.67070 0.62698 -0.004082 -0.009014 -0.010437
8.27851 11.27679 10.62764 -0.131931 0.070146 -0.151093
12.41140 7.40076 12.72163 -0.414751 -0.291088 -0.516454
12.69998 7.18781 11.48252 -1.444641 0.141362 0.562680
0.57523 6.97844 1.62680 0.059268 -0.069494 0.006486
-----------------------------------------------------------------------------------
total drift: 0.004824 -0.007351 -0.013405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.3824274167 eV
energy without entropy= -52.9390813492 energy(sigma->0) = -53.90131206
d Force =-0.1024149E+00[-0.115E+00,-0.899E-01] d Energy =-0.1025996E+00 0.185E-03
d Force = 0.6011418E+00[ 0.606E+00, 0.596E+00] d Ewald = 0.6032536E+00-0.211E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.108E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.6452
eigenvalue spectrum of G is 58.7635 58.7635 21.5818 20.4627 20.4627 20.1005 20.1005 3.5158 3.5158 2.7293
1.3839 0.7165 0.7165 0.5457 1.3199
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.950 0.478 0.000 1.428
2 0.882 0.684 0.054 1.619
3 0.890 0.787 0.000 1.678
4 0.860 0.907 0.007 1.774
5 0.898 0.762 0.000 1.660
6 0.856 0.906 0.007 1.769
7 0.857 0.911 0.007 1.775
8 0.857 0.891 0.006 1.754
9 0.861 0.905 0.007 1.773
10 0.820 0.994 0.005 1.819
11 1.328 2.509 0.000 3.837
12 1.329 2.507 0.000 3.836
13 1.323 2.527 0.000 3.850
14 1.327 2.515 0.000 3.842
15 0.160 0.002 0.000 0.162
16 0.095 0.000 0.000 0.095
17 0.098 0.000 0.000 0.098
18 0.098 0.000 0.000 0.098
19 0.124 0.001 0.000 0.124
20 0.091 0.000 0.000 0.091
21 0.097 0.000 0.000 0.097
22 0.149 0.002 0.000 0.150
23 0.128 0.001 0.000 0.129
24 0.095 0.000 0.000 0.095
25 0.159 0.002 0.000 0.161
26 0.158 0.002 0.000 0.160
27 0.123 0.001 0.000 0.124
28 0.097 0.000 0.000 0.097
29 0.099 0.000 0.000 0.099
30 0.096 0.000 0.000 0.096
31 0.097 0.000 0.000 0.097
32 0.097 0.000 0.000 0.097
33 0.098 0.000 0.000 0.098
34 0.098 0.000 0.000 0.098
35 0.096 0.000 0.000 0.096
36 0.101 0.001 0.000 0.102
37 0.117 0.001 0.000 0.118
38 0.160 0.002 0.000 0.162
--------------------------------------------------
tot 16.77 18.30 0.09 35.16
total amount of memory used by VASP MPI-rank0 292524. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3484. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8214.727
User time (sec): 6873.414
System time (sec): 1341.312
Elapsed time (sec): 8239.961
Maximum memory used (kb): 932204.
Average memory used (kb): N/A
Minor page faults: 17780691
Major page faults: 0
Voluntary context switches: 765332